diff --git a/SConstruct b/SConstruct index af1769c75..e97356d93 100644 --- a/SConstruct +++ b/SConstruct @@ -46,20 +46,15 @@ extraEnvArgs = {} if 'clean' in COMMAND_LINE_TARGETS: removeDirectory('build') removeDirectory('stage') - removeDirectory('interfaces/python/build') removeDirectory('.sconf_temp') removeFile('.sconsign.dblite') removeFile('include/cantera/base/config.h') - removeFile('interfaces/python/setup.py') removeFile('ext/f2c_libs/arith.h') removeFile('ext/f2c_libs/signal1.h') removeFile('ext/f2c_libs/sysdep1.h') for name in os.listdir('.'): if name.endswith('.msi'): removeFile(name) - for name in os.listdir('interfaces/python/Cantera'): - if name.startswith('_cantera') or name.startswith('cantera_shared'): - removeFile('interfaces/python/Cantera/' + name) removeFile('interfaces/matlab/toolbox/cantera_shared.dll') for name in os.listdir('interfaces/matlab/toolbox'): if name.startswith('ctmethods.'): @@ -189,8 +184,7 @@ compiler_options = [ 'The C++ compiler to use.', env['CXX']), ('CC', - """The C compiler to use. This is only used to compile CVODE and - the Python extension module.""", + """The C compiler to use. This is only used to compile CVODE.""", env['CC'])] opts.AddVariables(*compiler_options) opts.Update(env) @@ -278,15 +272,13 @@ config_options = [ EnumVariable( 'python_package', """If you plan to work in Python, or you want to use the graphical - MixMaster application, then you need either the 'new' or 'full' - Cantera Python Package. If, on the other hand, you will only use - Cantera from some other language (e.g. MATLAB or Fortran 90/95) and - only need Python to process .cti files, then you only need a - 'minimal' subset of the package (actually, only one file). The - default behavior is to build the Python package if the required - prerequisites (numpy) are installed. NOTE: The legacy 'full' option - is deprecated in favor of the 'new' Python package. The legacy - Python package will be removed in Cantera 2.2 """, + MixMaster application, then you need the 'full' Cantera Python + Package. If, on the other hand, you will only use Cantera from + some other language (e.g. MATLAB or Fortran 90/95) and only need + Python to process .cti files, then you only need a 'minimal' + subset of the package (actually, only two files). The default + behavior is to build the Python package if the required + prerequisites (numpy) are installed.""", 'default', ('new', 'full', 'minimal', 'none', 'default')), PathVariable( 'python_cmd', @@ -867,7 +859,11 @@ env = conf.Finish() # Python 2 Package Settings cython_min_version = LooseVersion('0.17') env['install_python2_action'] = '' -if env['python_package'] in ('full','default','new'): +if env['python_package'] == 'new': + env['python_package'] = 'full' # Allow 'new' as a synonym for 'full' +warnNoPython = False + +if env['python_package'] in ('full','default'): # Check for Cython: try: import Cython @@ -876,20 +872,18 @@ if env['python_package'] in ('full','default','new'): except ImportError: cython_version = LooseVersion('0.0.0') - if cython_version >= cython_min_version: - have_cython2 = True - else: + if cython_version < cython_min_version: message = ("Cython not found or incompatible version: " "Found {0} but {1} or newer is required".format(cython_version, cython_min_version)) - if env['python_package'] == 'new': + if env['python_package'] == 'full': print("ERROR: " + message) sys.exit(1) else: - have_cython2 = False + warnNoPython = True + env['python_package'] = 'minimal' print ("WARNING: " + message) # Test to see if we can import the specified array module - warnNoPython = False if env['python_array_home']: sys.path.append(env['python_array_home']) try: @@ -900,15 +894,8 @@ if env['python_package'] in ('full','default','new'): print """WARNING: Couldn't find include directory for Python array package""" env['python_array_include'] = '' - if env['python_package'] == 'default': - if have_cython2: - env['python_package'] = 'new' - else: - env['python_package'] = 'full' - package_desc = 'new' if env['python_package'] == 'new' else 'legacy' - print """INFO: Building the %s Python package using %s.""" % (package_desc, env['python_array']) except ImportError: - if env['python_package'] in ('full', 'new'): + if env['python_package'] == 'full': print ("""ERROR: Unable to find the array package """ """'%s' required by the Python package.""" % env['python_array']) sys.exit(1) @@ -918,15 +905,20 @@ if env['python_package'] in ('full','default','new'): warnNoPython = True env['python_package'] = 'minimal' + if warnNoPython: + env['python_package'] = 'minimal' + else: + env['python_package'] = 'full' + print """INFO: Building the Python package using %s.""" % env['python_array'] + try: import site env['python_usersitepackages'] = site.getusersitepackages() except AttributeError: # getusersitepackages is only in Python 2.7+ env['python_usersitepackages'] = '' - # Check for 3to2 if we're building the "new" Python module - # See http://pypi.python.org/pypi/3to2 - if env['python_package'] == 'new': + # Check for 3to2. See http://pypi.python.org/pypi/3to2 + if env['python_package'] == 'full': try: ret = getCommandOutput('3to2','-l') except OSError: @@ -937,13 +929,7 @@ if env['python_package'] in ('full','default','new'): env['python_convert_examples'] = False print """WARNING: Couldn't find '3to2'. Python examples will not work correctly.""" - if env['python_package'] == 'full': - print ("WARNING: The 'python_package=full' option is deprecated. " - "This legacy Python package will be removed in Cantera 2.2. " - "The new Python package may be build using 'python_package=new'.") - else: - warnNoPython = False env['python_array_include'] = '' env['python_module_loc'] = '' @@ -982,7 +968,7 @@ if env['python3_package'] in ('y', 'default'): elif cython_version < cython_min_version: message = ("Cython package for Python 3 not found or incompatible version: " "Found {0} but {1} or newer is required".format(cython_version, cython_min_version)) - if env['python3_package'] == 'new': + if env['python3_package'] == 'y': print("ERROR: " + message) sys.exit(1) else: @@ -1247,7 +1233,7 @@ for cti in mglob(env, 'data/inputs', 'cti'): outName = os.path.splitext(cti.name)[0] + '.xml' convertedInputFiles.add(outName) build(env.Command('build/data/%s' % outName, cti.path, - '$python_cmd interfaces/python/ctml_writer.py $SOURCE $TARGET')) + '$python_cmd interfaces/cython/cantera/ctml_writer.py $SOURCE $TARGET')) # Copy input files which are not present as cti: @@ -1303,10 +1289,10 @@ if addInstallActions: pyExt = '.py' if env['OS'] == 'Windows' else '' install(env.InstallAs, pjoin('$inst_bindir','ck2cti%s' % pyExt), - 'interfaces/python/ck2cti.py') + 'interfaces/cython/cantera/ck2cti.py') install(env.InstallAs, pjoin('$inst_bindir','ctml_writer%s' % pyExt), - 'interfaces/python/ctml_writer.py') + 'interfaces/cython/cantera/ctml_writer.py') # Copy external libaries for Windows installations if env['CC'] == 'cl' and env['use_boost_libs']: @@ -1394,13 +1380,12 @@ if env['f90_interface'] == 'y': VariantDir('build/src', 'src', duplicate=0) SConscript('build/src/SConscript') -if env['python_package'] in ('full','minimal'): - VariantDir('build/src/python', 'src/python', duplicate=0) - SConscript('build/src/python/SConscript') - -if env['python3_package'] == 'y' or env['python_package'] == 'new': +if env['python3_package'] == 'y' or env['python_package'] == 'full': SConscript('interfaces/cython/SConscript') +if env['python_package'] == 'minimal': + SConscript('interfaces/python_minimal/SConscript') + SConscript('build/src/apps/SConscript') if env['OS'] != 'Windows': @@ -1477,19 +1462,15 @@ File locations: if env['python_package'] == 'full': print """ - Python 2 package (Cantera) %(python_module_loc)s""" % env, + Python 2 package (cantera) %(python_module_loc)s + Python 2 samples %(python_example_loc)s""" % env, elif warnNoPython: print """ ################################################################# - WARNING: the Cantera Python package was not installed because a - suitable array package (e.g. numpy) could not be found. + WARNING: the Cantera Python package was not installed because + the prerequisites (Cython and NumPy) could not be found. #################################################################""" - if env['python_package'] == 'new': - print """ - Python 2 package (cantera) %(python_module_loc)s - Python 2 samples %(python_example_loc)s""" % env, - if env['python3_package'] == 'y': print """ Python 3 package (cantera) %(python3_module_loc)s diff --git a/doc/sphinx/compiling.rst b/doc/sphinx/compiling.rst index 9567f1007..6f1b4c054 100644 --- a/doc/sphinx/compiling.rst +++ b/doc/sphinx/compiling.rst @@ -183,10 +183,6 @@ redesigned API that simplifies many operations and aims to provide a more Building the new Python module requires the Cython package for Python. -For compatibility, the legacy Python module is still available, though it will not -receive feature updates, and will be removed in a future Cantera release. Users -are encouraged to switch to the new Python module when possible. - The Cython module is compatible with the following Python versions: 2.6, 2.7, 3.1, 3.2, and 3.3. Support for Python 2.6 and Python 3.1 requires the ``scipy`` and ``unittest2`` packages to be installed as well (see :ref:`sec-dependencies`) @@ -196,8 +192,8 @@ library in more recent versions. Building for Python 2 ..................... -By default, SCons will attempt to build the new Python module. To build the -legacy Python module instead, use the SCons option ``python_package=full``. +By default, SCons will attempt to build the Cython-based Python module for +Python 2, if both Numpy and Cython are installed. Building for Python 3 ..................... @@ -424,7 +420,7 @@ Other Required Software * http://python.org/download/ * Known to work with 2.6 and 2.7; Expected to work with versions >= 2.5 * The Cython module supports Python 2.x and 3.x. However, SCons requires - Python 2.x, so compilation of the Cython module requires two Python + Python 2.x, so compilation of the Python 3 module requires two Python installations. * Boost @@ -458,11 +454,11 @@ Optional Programs * `Scipy `_ - * Required in order to use the new Python module with Python 2.6 or 3.1. + * Required in order to use the Python module with Python 2.6 or 3.1. * Unittest2 - * Required in order to run the test suite for the new Python module with + * Required in order to run the test suite for the Python module with Python 2.6 or Python 3.1. * https://pypi.python.org/pypi/unittest2 (Python 2.6) * https://pypi.python.org/pypi/unittest2py3k (Python 3.1) diff --git a/doc/sphinx/conf.py b/doc/sphinx/conf.py index dc9bb1726..308d5fbac 100644 --- a/doc/sphinx/conf.py +++ b/doc/sphinx/conf.py @@ -20,7 +20,6 @@ if sys.version_info[0] == 3: sys.path.insert(0, os.path.abspath('../../build/python3')) else: sys.path.insert(0, os.path.abspath('../../build/python2')) - sys.path.insert(0, os.path.abspath('../../interfaces/python')) sys.path.append(os.path.abspath('.')) sys.path.append(os.path.abspath('./exts')) diff --git a/doc/sphinx/cti/classes.rst b/doc/sphinx/cti/classes.rst index 0fa71d099..9c66d56c9 100644 --- a/doc/sphinx/cti/classes.rst +++ b/doc/sphinx/cti/classes.rst @@ -3,132 +3,134 @@ CTI Class Reference ******************* -.. py:module:: ctml_writer +.. py:module:: cantera.ctml_writer + +.. py:currentmodule:: cantera.ctml_writer Basic Classes & Functions ========================= -.. autofunction:: ctml_writer.units +.. autofunction:: units -.. autoclass:: ctml_writer.state +.. autoclass:: state :no-undoc-members: Phases of Matter ================ -.. autoclass:: ctml_writer.phase +.. autoclass:: phase :no-members: -.. autoclass:: ctml_writer.ideal_gas +.. autoclass:: ideal_gas :no-undoc-members: -.. autoclass:: ctml_writer.stoichiometric_solid +.. autoclass:: stoichiometric_solid :no-members: -.. autoclass:: ctml_writer.stoichiometric_liquid +.. autoclass:: stoichiometric_liquid :no-undoc-members: -.. autoclass:: ctml_writer.metal +.. autoclass:: metal :no-undoc-members: -.. autoclass:: ctml_writer.semiconductor +.. autoclass:: semiconductor :no-undoc-members: -.. autoclass:: ctml_writer.incompressible_solid +.. autoclass:: incompressible_solid :no-undoc-members: -.. autoclass:: ctml_writer.lattice +.. autoclass:: lattice :no-undoc-members: -.. autoclass:: ctml_writer.lattice_solid +.. autoclass:: lattice_solid :no-undoc-members: -.. autoclass:: ctml_writer.liquid_vapor +.. autoclass:: liquid_vapor :no-undoc-members: -.. autoclass:: ctml_writer.redlich_kwong +.. autoclass:: redlich_kwong :no-undoc-members: -.. autoclass:: ctml_writer.ideal_interface +.. autoclass:: ideal_interface :no-undoc-members: -.. autoclass:: ctml_writer.edge +.. autoclass:: edge :no-undoc-members: Elements and Species ==================== -.. autoclass:: ctml_writer.element +.. autoclass:: element :no-undoc-members: -.. autoclass:: ctml_writer.species +.. autoclass:: species :no-undoc-members: Thermodynamic Properties ======================== -.. autoclass:: ctml_writer.Mu0_table +.. autoclass:: Mu0_table :no-undoc-members: -.. autoclass:: ctml_writer.NASA +.. autoclass:: NASA :no-undoc-members: -.. autoclass:: ctml_writer.NASA9 +.. autoclass:: NASA9 :no-undoc-members: -.. autoclass:: ctml_writer.Shomate +.. autoclass:: Shomate :no-undoc-members: -.. autoclass:: ctml_writer.Adsorbate +.. autoclass:: Adsorbate :no-undoc-members: -.. autoclass:: ctml_writer.const_cp +.. autoclass:: const_cp :no-undoc-members: Transport Properties ==================== -.. autoclass:: ctml_writer.gas_transport +.. autoclass:: gas_transport :no-undoc-members: Reactions ========= -.. autoclass:: ctml_writer.reaction +.. autoclass:: reaction :no-undoc-members: -.. autoclass:: ctml_writer.Arrhenius +.. autoclass:: Arrhenius :no-undoc-members: -.. autoclass:: ctml_writer.three_body_reaction +.. autoclass:: three_body_reaction :no-undoc-members: -.. autoclass:: ctml_writer.falloff_reaction +.. autoclass:: falloff_reaction :no-undoc-members: -.. autoclass:: ctml_writer.chemically_activated_reaction +.. autoclass:: chemically_activated_reaction :no-undoc-members: -.. autoclass:: ctml_writer.pdep_arrhenius +.. autoclass:: pdep_arrhenius :no-undoc-members: -.. autoclass:: ctml_writer.chebyshev_reaction +.. autoclass:: chebyshev_reaction :no-undoc-members: -.. autoclass:: ctml_writer.surface_reaction +.. autoclass:: surface_reaction :no-undoc-members: -.. autoclass:: ctml_writer.edge_reaction +.. autoclass:: edge_reaction :no-undoc-members: Falloff Parameterizations ------------------------- -.. autoclass:: ctml_writer.Troe +.. autoclass:: Troe :no-undoc-members: -.. autoclass:: ctml_writer.SRI +.. autoclass:: SRI :no-undoc-members: -.. autoclass:: ctml_writer.Lindemann +.. autoclass:: Lindemann :no-undoc-members: diff --git a/doc/sphinx/index.rst b/doc/sphinx/index.rst index d17e6a9c2..6e4132066 100644 --- a/doc/sphinx/index.rst +++ b/doc/sphinx/index.rst @@ -29,7 +29,6 @@ Documentation cti/index reactors cython/index - python/index matlab/index cxx-guide/index diff --git a/doc/sphinx/python/composite.rst b/doc/sphinx/python/composite.rst deleted file mode 100644 index b5f55ec87..000000000 --- a/doc/sphinx/python/composite.rst +++ /dev/null @@ -1,10 +0,0 @@ -Composite Classes -================= - -These classes are composite representations of a substance which has -thermodynamic, chemical kinetic, and transport properties. - -.. autoclass:: Cantera.Solution -.. autoclass:: Cantera.Interface.Interface -.. autoclass:: Cantera.Edge.Edge -.. autoclass:: Cantera.Mixture diff --git a/doc/sphinx/python/constants.rst b/doc/sphinx/python/constants.rst deleted file mode 100644 index 39dab694c..000000000 --- a/doc/sphinx/python/constants.rst +++ /dev/null @@ -1,4 +0,0 @@ -Physical Constants -================== - -.. automodule:: Cantera.constants diff --git a/doc/sphinx/python/convenience.rst b/doc/sphinx/python/convenience.rst deleted file mode 100644 index 90b2bd2cc..000000000 --- a/doc/sphinx/python/convenience.rst +++ /dev/null @@ -1,6 +0,0 @@ -Convenience Functions -===================== - -.. autofunction:: Cantera.gases.Air -.. autofunction:: Cantera.gases.Argon -.. autofunction:: Cantera.gases.GRI30 diff --git a/doc/sphinx/python/error-handling.rst b/doc/sphinx/python/error-handling.rst deleted file mode 100644 index d45383f7b..000000000 --- a/doc/sphinx/python/error-handling.rst +++ /dev/null @@ -1,7 +0,0 @@ -Error Handling -============== - -.. autofunction:: Cantera.getCanteraError - -.. autoexception:: Cantera.exceptions.CanteraError -.. autoexception:: Cantera.exceptions.OptionError diff --git a/doc/sphinx/python/func.rst b/doc/sphinx/python/func.rst deleted file mode 100644 index 73f7b9703..000000000 --- a/doc/sphinx/python/func.rst +++ /dev/null @@ -1,14 +0,0 @@ -Func Module -=========== - -.. py:currentmodule:: Func - -Quick links: - * :class:`Polynomial` - * :class:`Gaussian` - * :class:`Fourier` - * :class:`Arrhenius` - -.. automodule:: Cantera.Func - :member-order: bysource - :no-show-inheritance: diff --git a/doc/sphinx/python/importing.rst b/doc/sphinx/python/importing.rst deleted file mode 100644 index f7474490e..000000000 --- a/doc/sphinx/python/importing.rst +++ /dev/null @@ -1,8 +0,0 @@ -Importing Phase Objects -======================= - -.. autofunction:: Cantera.importPhase -.. autofunction:: Cantera.importPhases -.. autofunction:: Cantera.importEdge -.. autofunction:: Cantera.importInterface -.. autofunction:: Cantera.IdealGasMix diff --git a/doc/sphinx/python/index.rst b/doc/sphinx/python/index.rst deleted file mode 100644 index b53c39862..000000000 --- a/doc/sphinx/python/index.rst +++ /dev/null @@ -1,32 +0,0 @@ -.. Cantera documentation master file, created by - sphinx-quickstart on Mon Mar 12 11:43:09 2012. - -Python Module Documentation (Legacy) -==================================== - -.. warning:: - - This version of the Cantera Python module is deprecated. The last version - of Cantera that this module will be included with is Cantera 2.1. Starting - with Cantera 2.1, a new Python module (based on the Cython package) is - available. When compiling Cantera, the new module can be build by using the - SCons option ``python_package=new``. Changes to the user interface are documented in :ref:`sec-cython-documentation`. - - -Contents: - -.. toctree:: - :maxdepth: 2 - - importing - thermo - kinetics - transport - composite - zerodim - onedim - func - error-handling - constants - utilities - convenience diff --git a/doc/sphinx/python/kinetics.rst b/doc/sphinx/python/kinetics.rst deleted file mode 100644 index 0d7464713..000000000 --- a/doc/sphinx/python/kinetics.rst +++ /dev/null @@ -1,4 +0,0 @@ -Chemical Kinetics -================= - -.. autoclass:: Cantera.Kinetics.Kinetics diff --git a/doc/sphinx/python/onedim.rst b/doc/sphinx/python/onedim.rst deleted file mode 100644 index c509bc869..000000000 --- a/doc/sphinx/python/onedim.rst +++ /dev/null @@ -1,31 +0,0 @@ -One-Dimensional Reacting Flows -============================== - -.. automodule:: Cantera.OneD - -.. autoclass:: Cantera.OneD.onedim.Domain1D -.. autofunction:: Cantera.OneD.onedim.clearDomains -.. autofunction:: Cantera.OneD.onedim.clearSim1D - -============ -Flow Domains -============ -.. autoclass:: Cantera.OneD.onedim.AxisymmetricFlow -.. autoclass:: Cantera.OneD.StagnationFlow.StagnationFlow - -========== -Boundaries -========== -.. autoclass:: Cantera.OneD.onedim.Bdry1D -.. autoclass:: Cantera.OneD.onedim.Inlet -.. autoclass:: Cantera.OneD.onedim.Outlet -.. autoclass:: Cantera.OneD.onedim.OutletRes -.. autoclass:: Cantera.OneD.onedim.SymmPlane - -================= -Composite Domains -================= -.. autoclass:: Cantera.OneD.onedim.Stack -.. autoclass:: Cantera.OneD.BurnerDiffFlame.BurnerDiffFlame -.. autoclass:: Cantera.OneD.BurnerFlame.BurnerFlame -.. autoclass:: Cantera.OneD.CounterFlame.CounterFlame diff --git a/doc/sphinx/python/thermo.rst b/doc/sphinx/python/thermo.rst deleted file mode 100644 index 7c2156a33..000000000 --- a/doc/sphinx/python/thermo.rst +++ /dev/null @@ -1,9 +0,0 @@ -Thermodyamic Properties -======================= - -These classes are used to describe the thermodynamic state of a system. - -.. autoclass:: Cantera.Phase.Phase -.. autoclass:: Cantera.ThermoPhase.ThermoPhase -.. autoclass:: Cantera.SurfacePhase.EdgePhase -.. autoclass:: Cantera.SurfacePhase.SurfacePhase diff --git a/doc/sphinx/python/transport.rst b/doc/sphinx/python/transport.rst deleted file mode 100644 index 2bcbcbedd..000000000 --- a/doc/sphinx/python/transport.rst +++ /dev/null @@ -1,4 +0,0 @@ -Transport Properties -==================== - -.. automodule:: Cantera.Transport diff --git a/doc/sphinx/python/utilities.rst b/doc/sphinx/python/utilities.rst deleted file mode 100644 index 624aa12c0..000000000 --- a/doc/sphinx/python/utilities.rst +++ /dev/null @@ -1,7 +0,0 @@ -Miscellaneous Utilities -======================= - -.. autofunction:: Cantera.addDirectory -.. autofunction:: Cantera.reset -.. autofunction:: Cantera.writeCSV -.. autofunction:: Cantera.writeLogFile diff --git a/doc/sphinx/python/zerodim.rst b/doc/sphinx/python/zerodim.rst deleted file mode 100644 index 0e168a400..000000000 --- a/doc/sphinx/python/zerodim.rst +++ /dev/null @@ -1,32 +0,0 @@ -Zero-Dimensional Reactors -========================= - -.. automodule:: Cantera.Reactor - :no-members: - -============ -Base Classes -============ -.. autoclass:: Cantera.Reactor.ReactorBase -.. autoclass:: Cantera.Reactor.Reactor -.. autoclass:: Cantera.Reactor.FlowDevice - -================ -Reactor Networks -================ -.. autoclass:: Cantera.Reactor.ReactorNet - -============= -Flow Reactors -============= -.. autoclass:: Cantera.Reactor.FlowReactor -.. autoclass:: Cantera.Reactor.ConstPressureReactor -.. autoclass:: Cantera.Reactor.Reservoir - -================ -Flow Controllers -================ -.. autoclass:: Cantera.Reactor.MassFlowController -.. autoclass:: Cantera.Reactor.Valve -.. autoclass:: Cantera.Reactor.PressureController -.. autoclass:: Cantera.Reactor.Wall diff --git a/interfaces/cython/.gitignore b/interfaces/cython/.gitignore index f7c65ce0e..7e287b639 100644 --- a/interfaces/cython/.gitignore +++ b/interfaces/cython/.gitignore @@ -9,10 +9,8 @@ cantera/test/data/*.dat cantera/test/data/*.csv setup2.py setup3.py -cantera/ctml_writer.py scripts/ctml_writer.py scripts/ctml_writer -cantera/ck2cti.py scripts/ck2cti.py scripts/ck2cti scripts/mixmaster diff --git a/interfaces/cython/SConscript b/interfaces/cython/SConscript index 891cf6e0f..ada2e600f 100644 --- a/interfaces/cython/SConscript +++ b/interfaces/cython/SConscript @@ -47,14 +47,6 @@ localenv['py_ctml_writer'] = repr('scripts/ctml_writer%s' % script_ext) localenv['py_ck2cti'] = repr('scripts/ck2cti%s' % script_ext) localenv['py_mixmaster'] = repr('scripts/mixmaster%s' % script_ext) -# The actual ctml_writer and ck2cti scripts -build(env.Command('cantera/ctml_writer.py', - '#interfaces/python/ctml_writer.py', - Copy('$TARGET', '$SOURCE'))) -build(env.Command('cantera/ck2cti.py', - '#interfaces/python/ck2cti.py', - Copy('$TARGET', '$SOURCE'))) - # thin wrappers scripts = [] for script in mglob(env, 'scripts', 'py.in'): @@ -177,7 +169,7 @@ if localenv['python3_package'] == 'y': # Cython module for Python 2.x -if localenv['python_package'] == 'new': +if localenv['python_package'] == 'full': module_ext, py2_version = configure_numpy(localenv['python_cmd']) make_setup = localenv.SubstFile('#interfaces/cython/setup2.py', '#interfaces/cython/setup.py.in') diff --git a/interfaces/python/ck2cti.py b/interfaces/cython/cantera/ck2cti.py old mode 100755 new mode 100644 similarity index 100% rename from interfaces/python/ck2cti.py rename to interfaces/cython/cantera/ck2cti.py diff --git a/interfaces/python/ctml_writer.py b/interfaces/cython/cantera/ctml_writer.py similarity index 100% rename from interfaces/python/ctml_writer.py rename to interfaces/cython/cantera/ctml_writer.py diff --git a/interfaces/python/.gitignore b/interfaces/python/.gitignore deleted file mode 100644 index 9364554be..000000000 --- a/interfaces/python/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -setup.py -*.os -*.pyd diff --git a/interfaces/python/Cantera/DustyGasTransport.py b/interfaces/python/Cantera/DustyGasTransport.py deleted file mode 100644 index 4c813a416..000000000 --- a/interfaces/python/Cantera/DustyGasTransport.py +++ /dev/null @@ -1,76 +0,0 @@ -""" -Dusty Gas model for transport in porous media. - -""" - -from Cantera.Transport import Transport - -class DustyGasTransport(Transport): - """The Dusty Gas transport model. This class implements a - transport manager for the Dusty Gas model for the effective - transport properties of a gas in a stationary, solid, porous - medium. The only properties computed are the multicomponent - diffusion coefficients. The model does not compute viscosity or - thermal conductivity. - - This class is a Python shadow class for Cantera C++ class - DustyGasTransport. - """ - - - def __init__(self, phase = None): - """ - phase - The object representing the gas phase within the - pores. - """ - Transport.__init__(self, model = "DustyGas", phase = phase) - - def setPorosity(self, porosity): - """Set the porosity. Internal. See: set""" - self.setParameters(0, 0, [porosity, 0.0]) - - def setTortuosity(self, tortuosity): - """Set the tortuosity. Internal. See: set""" - self.setParameters(1, 0, [tortuosity, 0.0]) - - def setMeanPoreRadius(self, pore_radius): - """Set the mean pore radius [m]. Internal. See: set""" - self.setParameters(2, 0, [pore_radius, 0.0]) - - def setMeanParticleDiameter(self, diameter): - """Set the mean particle diameter [m]. Internal. See: set""" - self.setParameters(3, 0, [diameter, 0.0]) - - def setPermeability(self, permeability): - """Set the permeability. If not called, the value for close-packed - spheres is used. Internal.""" - self.setParameters(4, 0, [permeability, 0.0]) - - - def set(self, **p): - """Set model parameters. This is a convenience method that simply - calls other methods depending on the keyword. - - porosity - Porosity. Volume fraction of pores. - - tortuosity - Tortuosity. A measure of the extent to which the - pores are straight cylinders (tortuosity = 1), or are more - tortuous. - - pore_radius - The pore radius [m]. - - All keywords are optional. - """ - for o in p.keys(): - if o == "porosity": - self.setPorosity(p[o]) - elif o == "tortuosity": - self.setTortuosity(p[o]) - elif o == "pore_radius": - self.setMeanPoreRadius(p[o]) - elif o == "diameter": - self.setMeanParticleDiameter(p[o]) - elif o == "permeability": - self.setPermeability(p[o]) - else: - raise 'unknown parameter' diff --git a/interfaces/python/Cantera/Edge.py b/interfaces/python/Cantera/Edge.py deleted file mode 100644 index a49bed44c..000000000 --- a/interfaces/python/Cantera/Edge.py +++ /dev/null @@ -1,75 +0,0 @@ -import string -import os - -from constants import * -from SurfacePhase import EdgePhase -from Kinetics import Kinetics -import XML - -class Edge(EdgePhase, Kinetics): - """ - One-dimensional edge between two surfaces. - - Instances of class Edge represent reacting 1D edges between - between 2D surfaces. Class Edge defines no methods of its - own. All of its methods derive from either :class:`.EdgePhase` or - :class:`.Kinetics`. - - Function :func:`.importInterface` should usually be used to build an - Edge object from a CTI file definition, rather than calling - the :class:`.Edge` constructor directly. - """ - def __init__(self, src="", root=None, surfaces=[]): - """ - :param src: - CTML or CTI input file name. If more than one phase is - defined in the file, src should be specified as ``filename#id`` - If the file is not CTML, it will be run through the CTI -> CTML - preprocessor first. - :param root: - If a CTML tree has already been read in that contains - the definition of this interface, the root of this tree can be - specified instead of specifying *src*. - :param phases: - A list of all objects representing the neighboring - surface phases which participate in the reaction mechanism. - """ - self.ckin = 0 - self._owner = 0 - self.verbose = 1 - - # src has the form '#' - fn = src.split('#') - id = "" - if len(fn) > 1: - id = fn[1] - fn = fn[0] - - # read in the root element of the tree if not building from - # an already-built XML tree. Enable preprocessing if the film - # is a .cti file instead of XML. - if src and not root: - root = XML.XML_Node(name = 'doc', src = fn, preprocess = 1) - - # If an 'id' tag was specified, find the node in the tree with - # that tag - if id: - s = root.child(id = id) - - # otherwise, find the first element with tag name 'phase' - # (1D, 2D and 3D phases use the CTML tag name 'phase' - else: - s = root.child(name = "phase") - - # build the surface phase - EdgePhase.__init__(self, xml_phase=s) - - # build the reaction mechanism. This object (representing the - # surface phase) is added to the end of the list of phases - Kinetics.__init__(self, xml_phase=s, phases=surfaces+[self]) - - - def __del__(self): - """Delete the Edge instance.""" - Kinetics.__del__(self) - EdgePhase.__del__(self) diff --git a/interfaces/python/Cantera/Func.py b/interfaces/python/Cantera/Func.py deleted file mode 100644 index 21c0bac94..000000000 --- a/interfaces/python/Cantera/Func.py +++ /dev/null @@ -1,472 +0,0 @@ -""" -The classes in this module are designed to allow constructing -user-defined functions of one variable in Python that can be used with the -Cantera C++ kernel. These classes are mostly shadow classes for -corresponding classes in the C++ kernel. -""" - -from Cantera.num import array, asarray, ravel, shape, transpose -import _cantera -import types - - -class Func1: - """ - Functors of one variable. - - A Functor is an object that behaves like a function. :class:`Func1` - is the base class from which several functor classes derive. These - classes are designed to allow specifying functions of time from Python - that can be used by the C++ kernel. - - Functors can be added, multiplied, and divided to yield new functors. - - >>> f1 = Polynomial([1.0, 0.0, 3.0]) # 3*t*t + 1 - >>> f1(2.0) - 13 - >>> f2 = Polynomial([-1.0, 2.0]) # 2*t - 1 - >>> f2(2.0) - 5 - >>> f3 = f1/f2 # (3*t*t + 1)/(2*t - 1) - >>> f3(2.0) - 4.3333333 - """ - - def __init__(self, typ, n, coeffs=[]): - """ - The constructor is meant to be called from constructors of subclasses - of Func1: :class:`Polynomial`, :class:`Gaussian`, :class:`Arrhenius`, - :class:`Fourier`, :class:`Const`, :class:`PeriodicFunction`. - """ - self.n = n - self._own = 1 - self._func_id = 0 - self._typ = typ - if _cantera.nummod == 'numpy': - self.coeffs = array(coeffs, dtype=float, ndmin=1) - else: - self.coeffs = asarray(coeffs,'d') - self._func_id = _cantera.func_new(typ, n, self.coeffs) - - def __del__(self): - if self._func_id and self._own: - _cantera.func_del(self._func_id) - - def __repr__(self): - return self.write() - - def __call__(self, t): - """Implements function syntax, so that F(t) is equivalent to - F.value(t).""" - if type(t) == types.NoneType: - return self - if type(t) == types.InstanceType: - return CompositeFunction(self, t) - else: - return _cantera.func_value(self._func_id, t) - - def __add__(self, other): - """Overloads operator '+' - - Returns a new function self(t) + other(t)""" - - # if 'other' is a number, then create a 'Const' functor for - # it. - if type(other) == types.FloatType: - return SumFunction(self, Const(other)) - - return SumFunction(self, other) - - def __radd__(self, other): - """Overloads operator '+' - - Returns a new function other(t) + self(t)""" - # if 'other' is a number, then create a 'Const' functor for - # it. - if type(other) == types.FloatType: - return SumFunction(Const(other),self) - return SumFunction(other, self) - - def __sub__(self, other): - """Overloads operator '-' - - Returns a new function self(t) - other(t)""" - - # if 'other' is a number, then create a 'Const' functor for - # it. - if type(other) != types.InstanceType: - return DiffFunction(self, Const(other)) - - return DiffFunction(self, other) - - def __rsub__(self, other): - """Overloads operator '-' - - Returns a new function other(t) - self(t)""" - - # if 'other' is a number, then create a 'Const' functor for - # it. - if type(other) != types.InstanceType: - return DiffFunction(Const(other), self) - return DiffFunction(other, self) - - def __mul__(self, other): - """Overloads operator '*' - - Return a new function self(t)*other(t)""" - if type(other) != types.InstanceType: - return ProdFunction(self, Const(other)) - return ProdFunction(self, other) - - def __rmul__(self, other): - """Overloads operator '*' - - Returns a new function other(t)*self(t)""" - if type(other) != types.InstanceType: - return ProdFunction(Const(other), self) - return ProdFunction(other, self) - - def __div__(self, other): - """Overloads operator '/' - - Returns a new function self(t)/other(t)""" - if type(other) != types.InstanceType: - return RatioFunction(self, Const(other)) - return RatioFunction(self, other) - - def __rdiv__(self, other): - """Overloads operator '/' - - Returns a new function other(t)/self(t)""" - if type(other) != types.InstanceType: - return RatioFunction(Const(other), self) - return RatioFunction(other, self) - - def func_id(self): - """Internal. Return the integer index used internally to access the - kernel-level object.""" - return self._func_id - - def write(self, arg = 'x', length = 1000): - return _cantera.func_write(self._func_id, length, arg) - - -class Sin(Func1): - def __init__(self,omega=1.0): - Func1.__init__(self,100,1,omega) -class Cos(Func1): - def __init__(self, omega=1.0): - Func1.__init__(self,102,1,omega) -class Exp(Func1): - def __init__(self,A=1.0): - Func1.__init__(self,104,1,A) -class Pow(Func1): - def __init__(self, n): - Func1.__init__(self,106,1,n) - -class Polynomial(Func1): - r""" - A polynomial. - Instances of class 'Polynomial' evaluate - - .. math:: f(t) = \sum_{n = 0}^N a_n t^n . - - The coefficients are supplied as a list, beginning with :math:`a_N` and - ending with :math:`a_0`. - - >>> p1 = Polynomial([1.0, -2.0, 3.0]) # 3t^2 - 2t + 1 - >>> p2 = Polynomial([6.0, 8.0]) # 8t + 6 - - """ - def __init__(self, coeffs=[]): - """ - coeffs - polynomial coefficients - """ - Func1.__init__(self, 2, len(coeffs)-1, coeffs) - - - -class Gaussian(Func1): - r"""A Gaussian pulse. Instances of class 'Gaussian' evaluate - - .. math:: f(t) = A \exp[-(t - t_0) / \tau] - - where - - .. math:: \tau = \frac{\mbox{FWHM}}{2.0\sqrt{\ln(2.0)}} - - 'FWHM' denotes the full width at half maximum. - - As an example, here is how to create a Gaussian pulse with peak amplitude - 10.0, centered at time 2.0, with full-width at half max = 0.2: - - >>> f = Gaussian(A = 10.0, t0 = 2.0, FWHM = 0.2) - >>> f(2.0) - 10 - >>> f(1.9) - 5 - >>> f(2.1) - 5 - """ - def __init__(self, A, t0, FWHM): - coeffs = array([A, t0, FWHM], 'd') - Func1.__init__(self, 4, 0, coeffs) - - -class Fourier(Func1): - r""" - Fourier series. Instances of class 'Fourier' evaluate the Fourier series - - .. math:: - - f(t) = \frac{a_0}{2} + - \sum_{n=1}^N [a_n \cos(n\omega t) + b_n \sin(n \omega t)] - - where - - .. math:: - - a_n = \frac{\omega}{\pi} - \int_{-\pi/\omega}^{\pi/\omega} f(t) \cos(n \omega t) dt - - b_n = \frac{\omega}{\pi} - \int_{-\pi/\omega}^{\pi/\omega} f(t) \sin(n \omega t) dt. - - The function :math:`f(t)` is periodic, with period :math:`T = 2\pi/\omega`. - - As an example, a function with Fourier components up to the second harmonic - is constructed as follows: - - >>> coeffs = [(a0, b0), (a1, b1), (a2, b2)] - >>> f = Fourier(omega, coeffs) - - Note that ``b0`` must be specified, but is not used. The value of ``b0`` - is arbitrary. - """ - def __init__(self, omega, coefficients): - """ - :param omega: - fundamental frequency [radians/sec]. - :param coefficients: - List of (a,b) pairs, beginning with n = 0. - """ - cc = asarray(coefficients,'d') - n, m = cc.shape - if m <> 2: - raise CanteraError('provide (a, b) for each term') - cc[0,1] = omega - Func1.__init__(self, 1, n-1, ravel(transpose(cc))) - - -class Arrhenius(Func1): - r"""Sum of modified Arrhenius terms. Instances of class 'Arrhenius' evaluate - - .. math:: f(T) = \sum_{n=1}^N A_n T^{b_n}\exp(-E_n/T) - - Example: - - >>> f = Arrhenius([(a0, b0, e0), (a1, b1, e1)]) - """ - def __init__(self, coefficients): - """ - :param coefficients: - sequence of (*A*, *b*, *E*) triplets. - """ - cc = asarray(coefficients,'d') - n, m = cc.shape - if m <> 3: - raise CanteraError('Three Arrhenius parameters (A, b, E) required.') - Func1.__init__(self, 3, n, ravel(cc)) - - -class Const(Func1): - """Constant function. - Objects created by function Const act as functions that have a constant - value. These are used internally whenever a statement like - - >>> f = Gausian(2.0, 1.0, 0.1) + 4.0 - - is encountered. The addition operator of class Func1 is defined so that - this is equivalent to - - >>> f = SumFunction(Gaussian(2.0, 1.0, 0.1), Const(4.0)) - - Function Const returns instances of class Polynomial that have - degree zero, with the constant term set to the desired value. - """ - def __init__(self, value): - Func1.__init__(self,110,1,value) - #return Polynomial([value]) - - -class PeriodicFunction(Func1): - """Converts a function into a periodic function with period T.""" - def __init__(self, func, T): - """ - :param func: - initial non-periodic function - :param T: - period [s] - """ - Func1.__init__(self, 50, func.func_id(), array([T],'d')) - func._own = 0 - - -# functions that combine two functions - -class ComboFunc1(Func1): - """ - Combines two functions. - This class is the base class for functors that combine two - other functors in a binary operation. - """ - def __init__(self, typ, f1, f2): - self._own = 1 - self._func_id = 0 - self._typ = typ - if type(f1) == types.IntType: - f1 = Const(f1) - if type(f2) == types.IntType: - f2 = Const(f2) - self.f1 = f1 - self.f2 = f2 - self.f1._own = 0 - self.f2._own = 0 - self._func_id = _cantera.func_newcombo(typ, f1.func_id(), f2.func_id()) - - -class SumFunction(ComboFunc1): - """Sum of two functions. - Instances of class SumFunction evaluate the sum of two supplied functors. - It is not necessary to explicitly create an instance of SumFunction, since - the addition operator of the base class is overloaded to return a SumFunction - instance. - - >>> f1 = Polynomial([2.0, 1.0]) - >>> f2 = Polynomial([3.0, -5.0]) - >>> f3 = f1 + f2 # functor to evaluate (2t + 1) + (3t - 5) - - In this example, object 'f3' is a functor of class'SumFunction' that calls - f1 and f2 and returns their sum. - """ - - def __init__(self, f1, f2): - """ - :param f1: - first functor. - :param f2: - second functor. - """ - ComboFunc1.__init__(self, 20, f1, f2) - - -class DiffFunction(ComboFunc1): - """Difference of two functions. - Instances of class DiffFunction evaluate the difference of two supplied - functors. It is not necessary to explicitly create an instance of - DiffFunction, since the subtraction operator of the base class is - overloaded to return a DiffFunction instance. - - >>> f1 = Polynomial([2.0, 1.0]) - >>> f2 = Polynomial([3.0, -5.0]) - >>> f3 = f1 - f2 # functor to evaluate (2t + 1) - (3t - 5) - - In this example, object 'f3' is a functor of class'DiffFunction' that - calls f1 and f2 and returns their difference. - """ - - def __init__(self, f1, f2): - """ - :param f1: - first functor. - :param f2: - second functor. - """ - ComboFunc1.__init__(self, 25, f1, f2) - -class ProdFunction(ComboFunc1): - """Product of two functions. Instances of class ProdFunction - evaluate the product of two supplied functors. It is not - necessary to explicitly create an instance of 'ProdFunction', - since the multiplication operator of the base class is overloaded - to return a 'ProdFunction' instance. - - >>> f1 = Polynomial([2.0, 1.0]) - >>> f2 = Polynomial([3.0, -5.0]) - >>> f3 = f1 * f2 # functor to evaluate (2t + 1)*(3t - 5) - - In this example, object 'f3' is a functor of class'ProdFunction' - that calls f1 and f2 and returns their product. - """ - def __init__(self, f1, f2): - """ - :param f1: - first functor. - :param f2: - second functor. - """ - ComboFunc1.__init__(self, 30, f1, f2) - - -class RatioFunction(ComboFunc1): - """Ratio of two functions. - Instances of class RatioFunction evaluate the ratio of two supplied functors. - It is not necessary to explicitly create an instance of 'RatioFunction', since - the division operator of the base class is overloaded to return a RatioFunction - instance. - - >>> f1 = Polynomial([2.0, 1.0]) - >>> f2 = Polynomial([3.0, -5.0]) - >>> f3 = f1 / f2 # functor to evaluate (2t + 1)/(3t - 5) - - In this example, object 'f3' is a functor of class'RatioFunction' that - calls f1 and f2 and returns their ratio. - """ - def __init__(self, f1, f2): - """ - :param f1: - first functor. - :param f2: - second functor. - """ - ComboFunc1.__init__(self, 40, f1, f2) - -class CompositeFunction(ComboFunc1): - """ - Function of a function. - Instances of class CompositeFunction evaluate f(g(t)) for two supplied - functors f and g. It is not necessary to explicitly create an instance - of 'CompositeFunction', since the () operator of the base class is - overloaded to return a CompositeFunction when called with a functor - argument. - - >>> f1 = Polynomial([2.0, 1.0]) - >>> f2 = Polynomial([3.0, -5.0]) - >>> f3 = f1(f2) # functor to evaluate 2(3t - 5) + 1 - - In this example, object 'f3' is a functor of class'CompositeFunction' - that calls f1 and f2 and returns f1(f2(t)). - """ - def __init__(self, f1, f2): - """ - :param f1: - first functor. - :param f2: - second functor. - """ - ComboFunc1.__init__(self, 60, f1, f2) - - -class DerivativeFunction(Func1): - def __init__(self, f): - self.f = f - #f._own = 0 - self._own = 1 - self._func_id = _cantera.func_derivative(f.func_id()) - - -def derivative(f): - """ - Take the derivative of a functor *f* - """ - return DerivativeFunction(f) diff --git a/interfaces/python/Cantera/Interface.py b/interfaces/python/Cantera/Interface.py deleted file mode 100644 index 89540f37a..000000000 --- a/interfaces/python/Cantera/Interface.py +++ /dev/null @@ -1,75 +0,0 @@ -import string -import os - -from constants import * -from SurfacePhase import SurfacePhase, EdgePhase -from Kinetics import Kinetics -import XML - -class Interface(SurfacePhase, Kinetics): - """ - Two-dimensional interfaces. - - Instances of class Interface represent reacting 2D interfaces - between bulk 3D phases. Class Interface defines no methods of its - own. All of its methods derive from either :class:`.SurfacePhase` or - :class:`.Kinetics`. - - Function :func:`.importInterface` should usually be used to build an - Interface object from a CTI file definition, rather than calling - the Interface constructor directly. - """ - def __init__(self, src="", root=None, phases=[], debug = 0): - """ - :param src: - CTML or CTI input file name. If more than one phase is - defined in the file, src should be specified as ``filename#id`` - If the file is not CTML, it will be run through the CTI -> CTML - preprocessor first. - :param root: - If a CTML tree has already been read in that contains the - definition of this interface, the root of this tree can be - specified instead of specifying *src*. - :param phases: - A list of all objects representing the neighboring phases which - participate in the reaction mechanism. - """ - self.ckin = 0 - self._owner = 0 - self.verbose = 1 - - # src has the form '#' - fn = src.split('#') - id = "" - if len(fn) > 1: - id = fn[1] - fn = fn[0] - - # read in the root element of the tree if not building from - # an already-built XML tree. Enable preprocessing if the film - # is a .cti file instead of XML. - if src and not root: - root = XML.XML_Node(name = 'doc', src = fn, preprocess = 1, debug = debug) - - # If an 'id' tag was specified, find the node in the tree with - # that tag - if id: - s = root.child(id = id) - - # otherwise, find the first element with tag name 'phase' - # (both 2D and 3D phases use the CTML tag name 'phase' - else: - s = root.child(name = "phase") - - # build the surface phase - SurfacePhase.__init__(self, xml_phase=s) - - # build the reaction mechanism. This object (representing the - # surface phase) is added to the end of the list of phases - Kinetics.__init__(self, xml_phase=s, phases=phases+[self]) - - - def __del__(self): - """Delete the Interface instance.""" - Kinetics.__del__(self) - SurfacePhase.__del__(self) diff --git a/interfaces/python/Cantera/Kinetics.py b/interfaces/python/Cantera/Kinetics.py deleted file mode 100755 index a4cbb8d11..000000000 --- a/interfaces/python/Cantera/Kinetics.py +++ /dev/null @@ -1,308 +0,0 @@ -""" -Kinetics managers. -""" - -from Cantera.exceptions import CanteraError, getCanteraError -from Cantera.ThermoPhase import ThermoPhase -from Cantera.XML import XML_Node -from Cantera.num import zeros -import _cantera - -class Kinetics: - """ - Kinetics managers. Instances of class Kinetics are responsible for - evaluating reaction rates of progress, species production rates, - and other quantities pertaining to a reaction mechanism. - """ - - def __init__(self, kintype=-1, thrm=0, xml_phase=None, id=None, phases=[]): - """ - Build a kinetics manager from an XML specification. - - :param kintype: - Integer specifying the type of kinetics manager to create. - :param root: - Root of a CTML tree - :param id: - id of the 'kinetics' node within the tree that contains the - specification of the parameters. - """ - np = len(phases) - self._sp = [] - self._phnum = {} - - # p0 through p4 are the integer indices of the phase objects - # corresponding to the input sequence of phases - self._end = [0] - p0 = phases[0].thermophase() - p1 = -1 - p2 = -1 - p3 = -1 - p4 = -1 - if np >= 2: - p1 = phases[1].thermophase() - if np >= 3: - p2 = phases[2].thermophase() - if np >= 4: - p3 = phases[3].thermophase() - if np >= 5: - p4 = phases[4].thermophase() - if np >= 6: - raise CanteraError("a maximum of 4 neighbor phases allowed") - - self.ckin = _cantera.KineticsFromXML(xml_phase, - p0, p1, p2, p3, p4) - - self._np = self.nPhases() - for nn in range(self._np): - p = self.phase(nn) - self._phnum[p.thermophase()] = nn - self._end.append(self._end[-1]+p.nSpecies()) - for k in range(p.nSpecies()): - self._sp.append(p.speciesName(k)) - - def __del__(self): - self.clear() - - def clear(self): - """Delete the kinetics manager.""" - if self.ckin > 0: - _cantera.kin_delete(self.ckin) - - def kin_index(self): - print "kin_index is deprecated. Use kinetics_hndl." - return self.ckin - - def kinetics_hndl(self): - return self.ckin - - def kineticsType(self): - """Kinetics manager type.""" - return _cantera.kin_type(self.ckin) - - def kineticsSpeciesIndex(self, name, phase): - """The index of a species. - - :param name: - species name - :param phase: - phase name - - Kinetics managers for heterogeneous reaction mechanisms - maintain a list of all species in all phases. The order of the - species in this list determines the ordering of the arrays of - production rates. This method returns the index for the - specified species of the specified phase, and is used to - locate the entry for a particular species in the production - rate arrays. - - """ - return _cantera.kin_speciesIndex(self.ckin, name, phase) - - def kineticsStart(self, n): - """The starting location of phase n in production rate arrays.""" - return _cantera.kin_start(self.ckin, n) - - def nPhases(self): - """Number of phases.""" - return _cantera.kin_nPhases(self.ckin) - - def reactionPhaseIndex(self): - """The phase in which the reactions take place.""" - return _cantera.kin_reactionPhaseIndex(self) - - def phase(self, n): - """Return an object representing the nth phase.""" - return ThermoPhase(index = _cantera.kin_phase(self.ckin, n)) - - def nReactions(self): - """Number of reactions.""" - return _cantera.kin_nreactions(self.ckin) - - def isReversible(self,i): - """ - True (1) if reaction number *i* is reversible, - and false (0) otherwise. - """ - return _cantera.kin_isreversible(self.ckin,i) - - def reactionType(self,i): - """Type of reaction *i*""" - return _cantera.kin_rxntype(self.ckin,i) - - def reactionEqn(self,i): - """The equation for the specified reaction. If a list of equation numbers - is given, then a list of equation strings is returned.""" - try: - eqs = [] - for rxn in i: - eqs.append(self.reactionString(rxn)) - return eqs - except: - return self.reactionString(i) - - def reactionString(self, i): - """Reaction string for reaction number *i*""" - s = '' - nsp = _cantera.kin_nspecies(self.ckin) - for k in range(nsp): - nur = _cantera.kin_rstoichcoeff(self.ckin,k,i) - if nur <> 0.0: - if nur <> 1.0: - if nur <> round(nur): - s += str(nur)+' ' - else: - s += `int(nur)`+' ' - s += self._sp[k]+' + ' - s = s[:-2] - if self.isReversible(i): - s += ' <=> ' - else: - s += ' => ' - for k in range(nsp): - nup = _cantera.kin_pstoichcoeff(self.ckin,k,i) - if nup <> 0.0: - if nup <> 1.0: - if nup <> round(nup): - s += str(nup)+' ' - else: - s += `int(nup)`+' ' - s += self._sp[k]+' + ' - s = s[:-2] - return s - - def reactantStoichCoeff(self,k,i): - """The stoichiometric coefficient of species *k* as a reactant in reaction *i*.""" - return _cantera.kin_rstoichcoeff(self.ckin,k,i) - - def reactantStoichCoeffs(self): - """The array of reactant stoichiometric coefficients. Element - [k,i] of this array is the reactant stoichiometric - coefficient of species k in reaction i.""" - nsp = _cantera.kin_nspecies(self.ckin) - nr = _cantera.kin_nreactions(self.ckin) - nu = zeros((nsp,nr),'d') - for i in range(nr): - for k in range(nsp): - nu[k,i] = _cantera.kin_rstoichcoeff(self.ckin,k,i) - return nu - - def productStoichCoeff(self,k,i): - """The stoichiometric coefficient of species *k* as a product in reaction *i*.""" - return _cantera.kin_pstoichcoeff(self.ckin,k,i) - - def productStoichCoeffs(self): - """The array of product stoichiometric coefficients. Element - [k,i] of this array is the product stoichiometric - coefficient of species *k* in reaction *i*.""" - nsp = _cantera.kin_nspecies(self.ckin) - nr = _cantera.kin_nreactions(self.ckin) - nu = zeros((nsp,nr),'d') - for i in range(nr): - for k in range(nsp): - nu[k,i] = _cantera.kin_pstoichcoeff(self.ckin,k,i) - return nu - - def fwdRatesOfProgress(self): - """Forward rates of progress of the reactions.""" - return _cantera.kin_getarray(self.ckin,10) - - def revRatesOfProgress(self): - """Reverse rates of progress of the reactions.""" - return _cantera.kin_getarray(self.ckin,20) - - def netRatesOfProgress(self): - """Net rates of progress of the reactions.""" - return _cantera.kin_getarray(self.ckin,30) - - def equilibriumConstants(self): - """Equilibrium constants in concentration units for all reactions.""" - return _cantera.kin_getarray(self.ckin,40) - - def activationEnergies(self): - """Activation energies in Kelvin for all reactions.""" - return _cantera.kin_getarray(self.ckin,32) - - def fwdRateConstants(self): - """Forward rate constants for all reactions.""" - return _cantera.kin_getarray(self.ckin,34) - - def revRateConstants(self, doIrreversible = 0): - """Reverse rate constants for all reactions.""" - if doIrreversible: - return _cantera.kin_getarray(self.ckin,35) - else: - return _cantera.kin_getarray(self.ckin,36) - - def creationRates(self, phase = None): - c = _cantera.kin_getarray(self.ckin,50) - if phase: - kp = phase.thermophase() - if self._phnum.has_key(kp): - n = self._phnum[kp] - return c[self._end[n]:self._end[n+1]] - else: - raise CanteraError('unknown phase') - else: - return c - - - def destructionRates(self, phase = None): - d = _cantera.kin_getarray(self.ckin,60) - if phase: - kp = phase.thermophase() - if self._phnum.has_key(kp): - n = self._phnum[kp] - return d[self._end[n]:self._end[n+1]] - else: - raise CanteraError('unknown phase') - else: - return d - - - def netProductionRates(self, phase = None): - w = _cantera.kin_getarray(self.ckin,70) - if phase: - kp = phase.thermophase() - if self._phnum.has_key(kp): - n = self._phnum[kp] - return w[self._end[n]:self._end[n+1]] - else: - raise CanteraError('unknown phase') - else: - return w - - def sourceTerms(self): - return _cantera.kin_getarray(self.ckin,80) - - def delta_H(self): - return _cantera.kin_getarray(self.ckin,90) - - def delta_G(self): - return _cantera.kin_getarray(self.ckin,91) - - def delta_S(self): - return _cantera.kin_getarray(self.ckin,92) - - def delta_H0(self): - return _cantera.kin_getarray(self.ckin,93) - - def delta_G0(self): - return _cantera.kin_getarray(self.ckin,94) - - def delta_S0(self): - return _cantera.kin_getarray(self.ckin,95) - - def multiplier(self,i): - return _cantera.kin_multiplier(self.ckin,i) - - def setMultiplier(self, value = 0.0, reaction = -1): - if reaction < 0: - nr = self.nReactions() - for i in range(nr): - _cantera.kin_setMultiplier(self.ckin,i,value) - else: - _cantera.kin_setMultiplier(self.ckin,reaction,value) - - def advanceCoverages(self,dt): - return _cantera.kin_advanceCoverages(self.ckin,dt) diff --git a/interfaces/python/Cantera/OneD/BurnerDiffFlame.py b/interfaces/python/Cantera/OneD/BurnerDiffFlame.py deleted file mode 100644 index a094877eb..000000000 --- a/interfaces/python/Cantera/OneD/BurnerDiffFlame.py +++ /dev/null @@ -1,138 +0,0 @@ -from onedim import * -from Cantera.num import array, zeros - -class BurnerDiffFlame(Stack): - """A burner-stabilized flat flame.""" - - def __init__(self, gas = None, burner = None, outlet = None, grid = None): - """ - :param gas: - object to use to evaluate all gas properties and reaction - rates. Required - :param burner: - Inlet object representing the burner. Optional; if not supplied, - one will be created with name 'burner' - :param outlet: - Outlet object representing the outlet. Optional; if not supplied, - one will be created with name 'outlet' - :param grid: - array of initial grid points - - A domain of type :class:`.AxisymmetricFlow` named 'flame' will be - created to represent the flame. The three domains comprising the stack - are stored as ``self.burner``, ``self.flame``, and ``self.outlet``. - """ - - if burner: - self.burner = burner - else: - self.burner = Inlet('burner') - self.gas = gas - self.burner.set(temperature = gas.temperature()) - if outlet: - self.outlet = outlet - else: - self.outlet = OutletRes('outletres') - - self.flame = AxisymmetricFlow('flame',gas = gas) - self.flame.setupGrid(grid) - Stack.__init__(self, [self.burner, self.flame, self.outlet]) - self.setRefineCriteria() - - - def init(self): - """Set the initial guess for the solution. The adiabatic flame - temperature and equilibrium composition are computed for the - burner gas composition. The temperature profile rises linearly - in the first 20% of the flame to Tad, then is flat. The mass - fraction profiles are set similarly. - """ - self.getInitialSoln() - gas = self.gas - nsp = gas.nSpecies() - yin = zeros(nsp, 'd') - for k in range(nsp): - yin[k] = self.burner.massFraction(k) - gas.setState_TPY(self.burner.temperature(), self.flame.pressure(), yin) - u0 = self.burner.mdot()/gas.density() - t0 = self.burner.temperature() - - # get adiabatic flame temperature and composition - gas.equilibrate('HP') - teq = gas.temperature() - yeq = gas.massFractions() - u1 = self.burner.mdot()/gas.density() - - z1 = 0.2 - locs = array([0.0, z1, 1.0],'d') - self.setProfile('u', locs, [u0, u1, u1]) - self.setProfile('T', locs, [t0, teq, teq]) - for n in range(nsp): - self.setProfile(gas.speciesName(n), locs, [yin[n], yeq[n], yeq[n]]) - self._initialized = 1 - - - def solve(self, loglevel = 1, refine_grid = 1): - if not self._initialized: self.init() - Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid) - - - def setRefineCriteria(self, ratio = 10.0, slope = 0.8, - curve = 0.8, prune = 0.0): - Stack.setRefineCriteria(self, domain = self.flame, - ratio = ratio, slope = slope, curve = curve, - prune = prune) - - def setGridMin(self, gridmin): - Stack.setGridMin(self, self.flame, gridmin) - - def setProfile(self, component, locs, vals): - self._initialized = 1 - Stack.setProfile(self, self.flame, component, locs, vals) - - def set(self, tol = None, energy = '', tol_time = None): - """Set parameters. - - :param tol: - (rtol, atol) for steady-state - :param tol_time: - (rtol, atol) for time stepping - :param energy: - ``'on'`` or ``'off'`` to enable or disable the energy equation - """ - if tol: - self.flame.setTolerances(default = tol) - if tol_time: - self.flame.setTolerances(default = tol_time, time = 1) - if energy: - self.flame.set(energy = energy) - - def T(self, point = -1): - """Temperature profile or value at one point.""" - return self.solution('T', point) - - def u(self, point = -1): - """Axial velocity profile or value at one point.""" - return self.solution('u', point) - - def V(self, point = -1): - """Radial velocity profile or value at one point.""" - return self.solution('V', point) - - def solution(self, component = '', point = -1): - """Solution component at one point, or full profile if no - point specified.""" - if point >= 0: return self.value(self.flame, component, point) - else: return self.profile(self.flame, component) - - def setGasState(self, j): - """Set the state of the object representing the gas to the - current solution at grid point *j*.""" - nsp = self.gas.nSpecies() - y = zeros(nsp, 'd') - for n in range(nsp): - nm = self.gas.speciesName(n) - y[n] = self.solution(nm, j) - self.gas.setState_TPY(self.T(j), self.flame.pressure(), y) - -fix_docs(BurnerDiffFlame) diff --git a/interfaces/python/Cantera/OneD/BurnerFlame.py b/interfaces/python/Cantera/OneD/BurnerFlame.py deleted file mode 100644 index 604d2af62..000000000 --- a/interfaces/python/Cantera/OneD/BurnerFlame.py +++ /dev/null @@ -1,137 +0,0 @@ -from onedim import * -from Cantera.num import array, zeros - -class BurnerFlame(Stack): - """A burner-stabilized flat flame.""" - - def __init__(self, gas = None, burner = None, outlet = None, grid = None): - """ - :param gas: - object to use to evaluate all gas properties and reaction - rates. Required - :param burner: - Inlet object representing the burner. Optional; - if not supplied, one will be created with name ``burner`` - :param outlet: - Outlet object representing the outlet. Optional; - if not supplied, one will be created with name ``outlet`` - :param grid: - array of initial grid points - - A domain of type :class:`.AxisymmetricFlow` named ``flame`` will be - created to represent the flame. The three domains comprising the stack - are stored as ``self.burner``, ``self.flame``, and ``self.outlet``. - """ - - if burner: - self.burner = burner - else: - self.burner = Inlet('burner') - self.gas = gas - self.burner.set(temperature = gas.temperature()) - if outlet: - self.outlet = outlet - else: - self.outlet = Outlet('outlet') - self.flame = AxisymmetricFlow('flame',gas = gas) - self.flame.setupGrid(grid) - Stack.__init__(self, [self.burner, self.flame, self.outlet]) - self.setRefineCriteria() - - - def init(self): - """Set the initial guess for the solution. The adiabatic flame - temperature and equilibrium composition are computed for the - burner gas composition. The temperature profile rises linearly - in the first 20% of the flame to Tad, then is flat. The mass - fraction profiles are set similarly. - """ - self.getInitialSoln() - gas = self.gas - nsp = gas.nSpecies() - yin = zeros(nsp, 'd') - for k in range(nsp): - yin[k] = self.burner.massFraction(k) - gas.setState_TPY(self.burner.temperature(), self.flame.pressure(), yin) - u0 = self.burner.mdot()/gas.density() - t0 = self.burner.temperature() - - # get adiabatic flame temperature and composition - gas.equilibrate('HP',solver=1) - teq = gas.temperature() - yeq = gas.massFractions() - u1 = self.burner.mdot()/gas.density() - - z1 = 0.2 - locs = array([0.0, z1, 1.0],'d') - self.setProfile('u', locs, [u0, u1, u1]) - self.setProfile('T', locs, [t0, teq, teq]) - for n in range(nsp): - self.setProfile(gas.speciesName(n), locs, [yin[n], yeq[n], yeq[n]]) - self._initialized = 1 - - - def solve(self, loglevel = 1, refine_grid = 1): - if not self._initialized: self.init() - Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid) - - - def setRefineCriteria(self, ratio = 10.0, slope = 0.8, - curve = 0.8, prune = 0.0): - Stack.setRefineCriteria(self, domain = self.flame, - ratio = ratio, slope = slope, curve = curve, - prune = prune) - - def setGridMin(self, gridmin): - Stack.setGridMin(self, self.flame, gridmin) - - def setProfile(self, component, locs, vals): - self._initialized = 1 - Stack.setProfile(self, self.flame, component, locs, vals) - - def set(self, tol = None, energy = '', tol_time = None): - """Set parameters. - - :param tol: - (rtol, atol) for steady-state - :param tol_time: - (rtol, atol) for time stepping - :param energy: - ``'on'`` or ``'off'`` to enable or disable the energy equation - """ - if tol: - self.flame.setTolerances(default = tol) - if tol_time: - self.flame.setTolerances(default = tol_time, time = 1) - if energy: - self.flame.set(energy = energy) - - def T(self, point = -1): - """Temperature profile or value at one point.""" - return self.solution('T', point) - - def u(self, point = -1): - """Axial velocity profile or value at one point.""" - return self.solution('u', point) - - def V(self, point = -1): - """Radial velocity profile or value at one point.""" - return self.solution('V', point) - - def solution(self, component = '', point = -1): - """Solution component at one point, or full profile if no - point specified.""" - if point >= 0: return self.value(self.flame, component, point) - else: return self.profile(self.flame, component) - - def setGasState(self, j): - """Set the state of the object representing the gas to the - current solution at grid point *j*.""" - nsp = self.gas.nSpecies() - y = zeros(nsp, 'd') - for n in range(nsp): - nm = self.gas.speciesName(n) - y[n] = self.solution(nm, j) - self.gas.setState_TPY(self.T(j), self.flame.pressure(), y) - -fix_docs(BurnerFlame) diff --git a/interfaces/python/Cantera/OneD/CounterFlame.py b/interfaces/python/Cantera/OneD/CounterFlame.py deleted file mode 100644 index 02f5868da..000000000 --- a/interfaces/python/Cantera/OneD/CounterFlame.py +++ /dev/null @@ -1,219 +0,0 @@ -"""A counterflow flame.""" - -from onedim import * -from Cantera.num import zeros -import math - -def erfc(x): - """The complementary error function.""" - exp = math.exp - - p = 0.3275911 - a1 = 0.254829592 - a2 = -0.284496736 - a3 = 1.421413741 - a4 = -1.453152027 - a5 = 1.061405429 - - t = 1.0 / (1.0 + p*x) - erfcx = ( (a1 + (a2 + (a3 + - (a4 + a5*t)*t)*t)*t)*t ) * exp(-x*x) - return erfcx - -def erf(x): - """The error function.""" - if x < 0: - return -(1.0 - erfc(-x)) - else: - return 1.0 - erfc(x) - - - -class CounterFlame(Stack): - """A non-premixed counterflow flame.""" - - def __init__(self, gas = None, grid = None): - """ - The domains are:: - - [self.fuel_inlet, # class Inlet, - self.flame, # class AxisymmetricFlow, - self.oxidizer_inlet] # class Inlet - """ - - self.fuel_inlet = Inlet('fuel inlet') - self.oxidizer_inlet = Inlet('oxidizer inlet') - self.gas = gas - self.fuel_inlet.set(temperature = gas.temperature()) - self.oxidizer_inlet.set(temperature = gas.temperature()) - self.flame = AxisymmetricFlow('flame',gas = gas) - self.flame.setupGrid(grid) - Stack.__init__(self, [self.fuel_inlet, self.flame, - self.oxidizer_inlet]) - self.setRefineCriteria() - - - def init(self, fuel = '', oxidizer = 'O2', stoich = -1.0): - """Set the initial guess for the solution. The fuel species - must be specified, and the oxidizer may be - - >>> f.init(fuel='CH4') - - The initial guess is generated by assuming infinitely-fast - chemistry.""" - self.getInitialSoln() - gas = self.gas - nsp = gas.nSpecies() - wt = gas.molecularWeights() - - # find the fuel and oxidizer species - iox = gas.speciesIndex(oxidizer) - ifuel = gas.speciesIndex(fuel) - - # if no stoichiometric ratio was input, compute it - if stoich < 0.0: - if oxidizer == 'O2': - nh = gas.nAtoms(fuel, 'H') - nc = gas.nAtoms(fuel, 'C') - stoich = 1.0*nc + 0.25*nh - else: - raise CanteraError('oxidizer/fuel stoichiometric ratio must'+ - ' be specified, since the oxidizer is not O2') - - s = stoich*wt[iox]/wt[ifuel] - y0f = self.fuel_inlet.massFraction(ifuel) - y0ox = self.oxidizer_inlet.massFraction(iox) - phi = s*y0f/y0ox - zst = 1.0/(1.0 + phi) - pressure = self.flame.pressure() - - yin_f = zeros(nsp, 'd') - yin_o = zeros(nsp, 'd') - yst = zeros(nsp, 'd') - for k in range(nsp): - yin_f[k] = self.fuel_inlet.massFraction(k) - yin_o[k] = self.oxidizer_inlet.massFraction(k) - yst[k] = zst*yin_f[k] + (1.0 - zst)*yin_o[k] - - gas.setState_TPY(self.fuel_inlet.temperature(), pressure, yin_f) - mdotf = self.fuel_inlet.mdot() - u0f = mdotf/gas.density() - t0f = self.fuel_inlet.temperature() - - gas.setState_TPY(self.oxidizer_inlet.temperature(), - pressure, yin_o) - mdoto = self.oxidizer_inlet.mdot() - u0o = mdoto/gas.density() - t0o = self.oxidizer_inlet.temperature() - - # get adiabatic flame temperature and composition - tbar = 0.5*(t0o + t0f) - gas.setState_TPY(tbar, pressure, yst) - gas.equilibrate('HP') - teq = gas.temperature() - yeq = gas.massFractions() - - # estimate strain rate - zz = self.flame.grid() - dz = zz[-1] - zz[0] - a = (u0o + u0f)/dz - diff = gas.mixDiffCoeffs() - f = math.sqrt(a/(2.0*diff[iox])) - - x0 = mdotf*dz/(mdotf + mdoto) - nz = len(zz) - - y = zeros([nz,nsp],'d') - t = zeros(nz,'d') - for j in range(nz): - x = zz[j] - zeta = f*(x - x0) - zmix = 0.5*(1.0 - erf(zeta)) - if zmix > zst: - for k in range(nsp): - y[j,k] = yeq[k] + (zmix - zst)*(yin_f[k] - - yeq[k])/(1.0 - zst) - t[j] = teq + (t0f - teq)*(zmix - zst)/(1.0 - zst) - else: - for k in range(nsp): - y[j,k] = yin_o[k] + zmix*(yeq[k] - yin_o[k])/zst - t[j] = t0o + (teq - t0o)*zmix/zst - - t[0] = t0f - t[-1] = t0o - zrel = zz/dz - self.setProfile('u', [0.0, 1.0], [u0f, -u0o]) - self.setProfile('V', [0.0, x0/dz, 1.0], [0.0, a, 0.0]) - self.setProfile('T', zrel, t) - for k in range(nsp): - self.setProfile(gas.speciesName(k), zrel, y[:,k]) - - self._initialized = 1 - - - def solve(self, loglevel = 1, refine_grid = 1): - if not self._initialized: self.init() - Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid) - - - def setRefineCriteria(self, ratio = 10.0, slope = 0.8, curve = 0.8, - prune = 0.0): - Stack.setRefineCriteria(self, domain = self.flame, - ratio = ratio, slope = slope, curve = curve, - prune = prune) - - def setGridMin(self, gridmin): - Stack.setGridMin(self, self.flame, gridmin) - - def setProfile(self, component, locs, vals): - self._initialized = 1 - Stack.setProfile(self, self.flame, component, locs, vals) - - def set(self, tol = None, energy = '', tol_time = None): - """Set parameters. - - :param tol: - (rtol, atol) for steady-state - :param tol_time: - (rtol, atol) for time stepping - :param energy: - 'on' or 'off' to enable or disable the energy equation - """ - if tol: - self.flame.setTolerances(default = tol) - if tol_time: - self.flame.setTolerances(default = tol_time, time = 1) - if energy: - self.flame.set(energy = energy) - - def T(self, point = -1): - """The temperature [K]""" - return self.solution('T', point) - - def u(self, point = -1): - """The axial velocity [m/s]""" - return self.solution('u', point) - - def V(self, point = -1): - """The radial velocity divided by radius [s^-1]""" - return self.solution('V', point) - - def solution(self, component = '', point = -1): - """The solution for one specified component. If a point number - is given, return the value of component 'component' at this - point. Otherwise, return the entire profile for this - component.""" - if point >= 0: return self.value(self.flame, component, point) - else: return self.profile(self.flame, component) - - def setGasState(self, j): - """Set the state of the object representing the gas to the - current solution at grid point j.""" - nsp = self.gas.nSpecies() - y = zeros(nsp, 'd') - for n in range(nsp): - nm = self.gas.speciesName(n) - y[n] = self.solution(nm, j) - self.gas.setState_TPY(self.T(j), self.flame.pressure(), y) - -fix_docs(CounterFlame) diff --git a/interfaces/python/Cantera/OneD/FreeFlame.py b/interfaces/python/Cantera/OneD/FreeFlame.py deleted file mode 100644 index ec22b731c..000000000 --- a/interfaces/python/Cantera/OneD/FreeFlame.py +++ /dev/null @@ -1,135 +0,0 @@ -from onedim import * -from Cantera import _cantera - -from Cantera.num import array, zeros - -class FreeFlame(Stack): - """A freely-propagating flat flame.""" - - def __init__(self, gas = None, grid = None, tfix = 500.0): - """ - :param gas: - object to use to evaluate all gas properties and reaction - rates. Required - :param grid: - array of initial grid points - - A domain of type FreeFlame named 'flame' will be created to - represent the flame. The three domains comprising the stack - are stored as ``self.inlet``, ``self.flame``, and ``self.outlet``. - """ - - self.inlet = Inlet('burner') - self.gas = gas - self.inlet.set(temperature = gas.temperature()) - self.outlet = Outlet('outlet') - - # type 2 is Cantera C++ class FreeFlame - self.flame = AxisymmetricFlow('flame',gas = gas,type=2) - - self.flame.setupGrid(grid) - Stack.__init__(self, [self.inlet, self.flame, self.outlet]) - self.setRefineCriteria() - self.tfix = tfix - - - def init(self): - """Set the initial guess for the solution. The adiabatic flame - temperature and equilibrium composition are computed for the - inlet gas composition. The temperature profile rises linearly - in the first 20% of the flame to Tad, then is flat. The mass - fraction profiles are set similarly. - """ - self.getInitialSoln() - gas = self.gas - nsp = gas.nSpecies() - yin = zeros(nsp, 'd') - for k in range(nsp): - yin[k] = self.inlet.massFraction(k) - gas.setState_TPY(self.inlet.temperature(), self.flame.pressure(), yin) - u0 = self.inlet.mdot()/gas.density() - t0 = self.inlet.temperature() - - # get adiabatic flame temperature and composition - gas.equilibrate('HP',solver=1) - teq = gas.temperature() - yeq = gas.massFractions() - u1 = self.inlet.mdot()/gas.density() - - z1 = 0.5 - locs = array([0.0, 0.3, z1, 1.0],'d') - self.setProfile('u', locs, [u0, u0, u1, u1]) - self.setProfile('T', locs, [t0, t0, teq, teq]) - self.setFixedTemperature(self.tfix) - for n in range(nsp): - self.setProfile(gas.speciesName(n), locs, [yin[n], yin[n], - yeq[n], yeq[n]]) - self._initialized = 1 - - - def solve(self, loglevel = 1, refine_grid = 1): - if not self._initialized: self.init() - Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid) - - - def setRefineCriteria(self, ratio = 10.0, slope = 0.8, - curve = 0.8, prune = 0.0): - Stack.setRefineCriteria(self, domain = self.flame, - ratio = ratio, slope = slope, curve = curve, - prune = prune) - - def setGridMin(self, gridmin): - Stack.setGridMin(self, self.flame, gridmin) - - def setFixedTemperature(self, temp): - _cantera.sim1D_setFixedTemperature(self._hndl, temp) - - def setProfile(self, component, locs, vals): - self._initialized = 1 - Stack.setProfile(self, self.flame, component, locs, vals) - - def set(self, tol = None, energy = '', tol_time = None): - """Set parameters. - :param tol: - (rtol, atol) for steady-state - :param tol_time: - (rtol, atol) for time stepping - :param energy: - 'on' or 'off' to enable or disable the energy equation - """ - if tol: - self.flame.setTolerances(default = tol) - if tol_time: - self.flame.setTolerances(default = tol_time, time = 1) - if energy: - self.flame.set(energy = energy) - - def T(self, point = -1): - """Temperature profile or value at one point.""" - return self.solution('T', point) - - def u(self, point = -1): - """Axial velocity profile or value at one point.""" - return self.solution('u', point) - - def V(self, point = -1): - """Radial velocity profile or value at one point.""" - return self.solution('V', point) - - def solution(self, component = '', point = -1): - """Solution component at one point, or full profile if no - point specified.""" - if point >= 0: return self.value(self.flame, component, point) - else: return self.profile(self.flame, component) - - def setGasState(self, j): - """Set the state of the object representing the gas to the - current solution at grid point j.""" - nsp = self.gas.nSpecies() - y = zeros(nsp, 'd') - for n in range(nsp): - nm = self.gas.speciesName(n) - y[n] = self.solution(nm, j) - self.gas.setState_TPY(self.T(j), self.flame.pressure(), y) - -fix_docs(FreeFlame) diff --git a/interfaces/python/Cantera/OneD/StagnationFlow.py b/interfaces/python/Cantera/OneD/StagnationFlow.py deleted file mode 100644 index 689e22c7a..000000000 --- a/interfaces/python/Cantera/OneD/StagnationFlow.py +++ /dev/null @@ -1,151 +0,0 @@ -from onedim import * -from Cantera.num import array, zeros - -class StagnationFlow(Stack): - """An axisymmetric flow impinging on a surface at normal incidence.""" - - def __init__(self, gas = None, surfchem = None, grid = None): - """ - :param gas: - object to use to evaluate all gas properties and reaction - rates. Required. - :param surfchem: - object used to evaluate surface reaction rates. If omitted, - surface will be treated as inert. - :param grid: - array of initial grid points - - A domain of type :class:`.AxisymmetricFlow` named ``flow`` will be - created to represent the flow, and one of type :class:`.Surface` named - ``surface`` will be created to represent the surface. The three domains - comprising the stack are stored as ``self.inlet``, ``self.flow``, - and ``self.surface``. - """ - self.inlet = Inlet('inlet') - self.gas = gas - self.surfchem = surfchem - self.inlet.set(temperature = gas.temperature()) - self.surface = Surface(id = 'surface', surface_mech = surfchem) - self.flow = AxisymmetricFlow('flow',gas = gas) - self.flow.setupGrid(grid) - Stack.__init__(self, [self.inlet, self.flow, self.surface]) - self.setRefineCriteria() - - - def init(self, products = 'inlet'): - """Set the initial guess for the solution. If products = 'equil', - then the equilibrium composition at the adiabatic flame temperature - will be used to form the initial guess. Otherwise the inlet composition - will be used.""" - self.getInitialSoln() - gas = self.gas - nsp = gas.nSpecies() - yin = zeros(nsp, 'd') - for k in range(nsp): - yin[k] = self.inlet.massFraction(k) - gas.setState_TPY(self.inlet.temperature(), self.flow.pressure(), yin) - u0 = self.inlet.mdot()/gas.density() - t0 = self.inlet.temperature() - V0 = 0.0 - - tsurf = self.surface.temperature() - - zz = self.flow.grid() - dz = zz[-1] - zz[0] - - if products == 'equil': - gas.equilibrate('HP') - teq = gas.temperature() - yeq = gas.massFractions() - locs = array([0.0, 0.3, 0.7, 1.0],'d') - self.setProfile('T', locs, [t0, teq, teq, tsurf]) - for n in range(nsp): - self.setProfile(gas.speciesName(n), locs, [yin[n], yeq[n], yeq[n], yeq[n]]) - else: - locs = array([0.0, 1.0],'d') - self.setProfile('T', locs, [t0, tsurf]) - for n in range(nsp): - self.setProfile(gas.speciesName(n), locs, [yin[n], yin[n]]) - - locs = array([0.0, 1.0],'d') - self.setProfile('u', locs, [u0, 0.0]) - self.setProfile('V', locs, [V0, V0]) - - self._initialized = 1 - - - def solve(self, loglevel = 1, refine_grid = 1): - if not self._initialized: self.init() - Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid) - - - def setRefineCriteria(self, ratio = 10.0, slope = 0.8, - curve = 0.8, prune = 0.0): - Stack.setRefineCriteria(self, domain = self.flow, - ratio = ratio, slope = slope, curve = curve, - prune = prune) - - def setGridMin(self, gridmin): - Stack.setGridMin(self, self.flow, gridmin) - - def setProfile(self, component, locs, vals): - self._initialized = 1 - Stack.setProfile(self, self.flow, component, locs, vals) - - def set(self, tol = None, energy = '', tol_time = None): - """Set parameters. - - :param tol: - (rtol, atol) for steady-state - :param tol_time: - (rtol, atol) for time stepping - :param energy: - 'on' or 'off' to enable or disable the energy equation - """ - if tol: - self.flow.setTolerances(default = tol) - if tol_time: - self.flow.setTolerances(default = tol_time, time = 1) - if energy: - self.flow.set(energy = energy) - - def T(self, point = -1): - """The temperature [K]""" - return self.solution('T', point) - - def u(self, point = -1): - """The axial velocity [m/s]""" - return self.solution('u', point) - - def V(self, point = -1): - """The radial velocity divided by radius [s^-1]""" - return self.solution('V', point) - - def solution(self, component = '', point = -1): - """The solution for one specified component. If a point number - is given, return the value of component *component* at this - point. Otherwise, return the entire profile for this - component.""" - if point >= 0: return self.value(self.flow, component, point) - else: return self.profile(self.flow, component) - - def coverages(self): - """The coverages of the surface species.""" - nsurf = self.surfchem.nSpecies() - cov = zeros(nsurf,'d') - for n in range(nsurf): - nm = self.surfchem.speciesName(n) - cov[n] = self.value(self.surface, nm, 0) - return cov - - def setGasState(self, j): - """Set the state of the object representing the gas to the - current solution at grid point *j*.""" - nsp = self.gas.nSpecies() - y = zeros(nsp, 'd') - for n in range(nsp): - nm = self.gas.speciesName(n) - y[n] = self.solution(nm, j) - self.gas.setState_TPY(self.T(j), self.flow.pressure(), y) - -fix_docs(StagnationFlow) diff --git a/interfaces/python/Cantera/OneD/__init__.py b/interfaces/python/Cantera/OneD/__init__.py deleted file mode 100644 index 30afb90e0..000000000 --- a/interfaces/python/Cantera/OneD/__init__.py +++ /dev/null @@ -1,8 +0,0 @@ -""" -The classes in this package implement one-dimensional reacting flow problems. -""" -from onedim import * -from BurnerFlame import BurnerFlame -from BurnerDiffFlame import BurnerDiffFlame -from CounterFlame import CounterFlame -from StagnationFlow import StagnationFlow diff --git a/interfaces/python/Cantera/OneD/onedim.py b/interfaces/python/Cantera/OneD/onedim.py deleted file mode 100644 index 2fad1c5cc..000000000 --- a/interfaces/python/Cantera/OneD/onedim.py +++ /dev/null @@ -1,746 +0,0 @@ -from Cantera import * -from Cantera import _cantera -from Cantera.num import asarray, zeros - -_onoff = {'on':1, 'yes':1, 'off':0, 'no':0, 1:1, 0:0} - -class Domain1D: - """Base class for one-dimensional domains.""" - - def __init__(self): - self._hndl = 0 - - def __del__(self): - _cantera.domain_del(self._hndl) - - def domain_hndl(self): - """Integer used to reference the kernel object.""" - return self._hndl - - def type(self): - """Domain type. Integer.""" - return _cantera.domain_type(self._hndl) - - def index(self): - """Index of this domain in a stack. Returns -1 if this domain - is not part of a stack.""" - return _cantera.domain_index(self._hndl) - - def nComponents(self): - """Number of solution components at each grid point.""" - return _cantera.domain_nComponents(self._hndl) - - def nPoints(self): - """Number of grid points belonging to this domain.""" - return _cantera.domain_nPoints(self._hndl) - - def componentName(self, n): - """Name of the nth component.""" - return _cantera.domain_componentName(self._hndl, n) - - def componentNames(self): - """List of the names of all components of this domain.""" - names = [] - for n in range(self.nComponents()): - names.append(self.componentName(n)) - return names - - def componentIndex(self, name): - """Index of the component with name 'name'""" - return _cantera.domain_componentIndex(self._hndl, name) - - def setBounds(self, **bounds): - """Set the lower and upper bounds on the solution. - - The argument list should consist of keyword/value pairs, with - component names as keywords and (lower_bound, upper_bound) - tuples as the values. The keyword *default* may be used to - specify default bounds for all unspecified components. The - keyword *Y* can be used to stand for all species mass - fractions in flow domains. - - >>> d.setBounds(default=(0, 1), - ... Y=(-1.0e-5, 2.0)) - """ - - d = {} - if bounds.has_key('default'): - for n in range(self.nComponents()): - d[self.componentName(n)] = bounds['default'] - del bounds['default'] - - for b in bounds.keys(): - if b == 'Y': - if self.type >= 50: - nc = self.nComponents() - for n in range(4, nc): - d[self.componentName(n)] = bounds[b] - else: - raise CanteraError('Y can only be specified in flow domains.') - else: - d[b] = bounds[b] - for b in d.keys(): - n = self.componentIndex(b) - _cantera.domain_setBounds(self._hndl, n, d[b][0], d[b][1]) - - def bounds(self, component): - """Return the (lower, upper) bounds for a solution component. - - >>> d.bounds('T') - (200.0, 5000.0) - """ - - ic = self.componentIndex(component) - lower = _cantera.domain_lowerBound(self._hndl, ic) - upper = _cantera.domain_upperBound(self._hndl, ic) - return (lower, upper) - - def tolerances(self, component): - """Return the (relative, absolute) error tolerances for - a solution component. - - >>> (r, a) = d.tolerances('u') - """ - ic = self.componentIndex(component) - r = _cantera.domain_rtol(self._hndl, ic) - a = _cantera.domain_atol(self._hndl, ic) - return (r, a) - - def setTolerances(self, **tol): - """Set the error tolerances. If *time* is present and - non-zero, then the values entered will apply to the transient - problem. Otherwise, they will apply to the steady-state - problem. - - The argument list should consist of keyword/value pairs, with - component names as keywords and (rtol, atol) tuples as the - values. The keyword *default* may be used to specify default - bounds for all unspecified components. The keyword *Y* can be - used to stand for all species mass fractions in flow domains. - - >>> d.setTolerances(Y=(1.0e-5, 1.0e-9), - ... default=(1.0e-7, 1.0e-12), - ... time=1) - """ - - d = {} - if tol.has_key('default'): - for n in range(self.nComponents()): - d[self.componentName(n)] = tol['default'] - del tol['default'] - - itime = 0 - for b in tol.keys(): - if b == 'time': itime = -1 - elif b == 'steady': itime = 1 - elif b == 'Y': - if self.type >= 50: - nc = self.nComponents() - for n in range(4, nc): - d[self.componentName(n)] = tol[b] - else: - raise CanteraError('Y can only be specified in flow domains.') - else: - d[b] = tol[b] - for b in d.keys(): - n = self.componentIndex(b) - # print 'setting tol for ',b,' itime = ',itime - _cantera.domain_setTolerances(self._hndl, n, d[b][0], d[b][1], itime) - - - def setupGrid(self, grid): - """Specify the grid. - - >>> d.setupGrid([0.0, 0.1, 0.2]) - - """ - return _cantera.domain_setupGrid(self._hndl, asarray(grid)) - - def setID(self, id): - return _cantera.domain_setID(self._hndl, id) - - def setDesc(self, desc): - """Set the description of this domain.""" - return _cantera.domain_setDesc(self._hndl, desc) - - def grid(self, n = -1): - """ If *n* >= 0, return the value of the nth grid point - from the left in this domain. If n is not supplied, return - the entire grid. - - >>> z4 = d.grid(4) - >>> z_array = d.grid() - - """ - if n >= 0: - return _cantera.domain_grid(self._hndl, n) - else: - g = zeros(self.nPoints(),'d') - for j in range(len(g)): - g[j] = _cantera.domain_grid(self._hndl, j) - return g - - def set(self, **options): - """ - convenient function to invoke other methods. - Parameters that can be set: - - grid, name, desc - - >>> d.set(name='flame', grid=z) - """ - self._set(options) - - - def _set(self, options): - for opt in options.keys(): - v = options[opt] - if opt == 'grid': - self.setupGrid(v) - elif opt == 'name': - self.setID(v) - elif opt == 'desc': - self.setDesc(v) - #elif opt == 'bounds': - # lower, upper = self._dict2arrays(v) - # self.setBounds(lower,upper) - #elif opt == 'tol': - # self.setTolerances(v[0],v[1]) - #else: - # raise CanteraError('unknown attribute: '+opt) - - def _dict2arrays(self, d = None, array1 = None, array2 = None): - nc = self.nComponents() - if d.has_key('default'): - a1 = zeros(nc,'d') + d['default'][0] - a2 = zeros(nc,'d') + d['default'][1] - del d['default'] - else: - if array1: a1 = array(array1) - else: a1 = zeros(nc,'d') - if array2: a2 = array(array2) - else: a2 = zeros(nc,'d') - - for k in d.keys(): - c = self.componentIndex(k) - if c >= 0: - a1[self.componentIndex(k)] = d[k][0] - a2[self.componentIndex(k)] = d[k][1] - else: - raise CanteraError('unknown component '+k) - return (a1, a2) - - - -class Bdry1D(Domain1D): - """Base class for boundary domains.""" - - def __init__(self): - Domain1D.__init__(self) - - def setMdot(self, mdot): - """Set the mass flow rate per unit area [kg/m2].""" - _cantera.bdry_setMdot(self._hndl, mdot) - - def setTemperature(self, t): - """Set the temperature [K]""" - _cantera.bdry_setTemperature(self._hndl, t) - - def setMoleFractions(self, x): - """set the mole fraction values. """ - _cantera.bdry_setMoleFractions(self._hndl, x) - - def temperature(self): - """Set the temperature [K].""" - return _cantera.bdry_temperature(self._hndl) - - def massFraction(self, k): - """The mass fraction of species k.""" - return _cantera.bdry_massFraction(self._hndl, k) - - def mdot(self): - """The mass flow rate per unit area [kg/m2/s""" - return _cantera.bdry_mdot(self._hndl) - - def set(self, **options): - """Set parameters: - mdot or massflux - temperature or T - mole_fractions or X - """ - for opt in options.keys(): - v = options[opt] - if opt == 'mdot' or opt == 'massflux': - self.setMdot(v) - del options[opt] - elif opt == 'temperature' or opt == 'T': - self.setTemperature(v) - del options[opt] - elif opt == 'mole_fractions' or opt == 'X': - self.setMoleFractions(v) - del options[opt] - self._set(options) - - -class Inlet(Bdry1D): - """A one-dimensional inlet. - Note that an inlet can only be a terminal domain - it must be - either the leftmost or rightmost domain in a stack. - """ - def __init__(self, id = 'inlet'): - Bdry1D.__init__(self) - self._hndl = _cantera.inlet_new() - if id: self.setID(id) - - def setSpreadRate(self, V0 = 0.0): - """Set the spead rate, defined as the value of V = v/r at the inlet.""" - _cantera.inlet_setSpreadRate(self._hndl, V0) - - -class Outlet(Bdry1D): - """A one-dimensional outlet. An outlet imposes a - zero-gradient boundary condition on the flow.""" - - def __init__(self, id = 'outlet'): - Bdry1D.__init__(self) - self._hndl = _cantera.outlet_new() - if id: self.setID(id) - -class OutletRes(Bdry1D): - """A one-dimensional outlet into a reservoir.""" - - def __init__(self, id = 'outletres'): - Bdry1D.__init__(self) - self._hndl = _cantera.outletres_new() - if id: self.setID(id) - - -class SymmPlane(Bdry1D): - """A symmetry plane.""" - def __init__(self, id = 'symmetry_plane'): - Bdry1D.__init__(self) - self._hndl = _cantera.symm_new() - if id: self.setID(id) - -class Surface(Bdry1D): - """A surface (possibly reacting).""" - def __init__(self, id = 'surface', surface_mech = None): - Bdry1D.__init__(self) - if surface_mech: - self._hndl = _cantera.reactingsurf_new() - self.setKineticsMgr(surface_mech) - else: - self._hndl = _cantera.surf_new() - if id: self.setID(id) - - - def setKineticsMgr(self, kin): - """Set the kinetics manager (surface reaction mechanism object).""" - _cantera.reactingsurf_setkineticsmgr(self._hndl, - kin.kinetics_hndl()) - - def setCoverageEqs(self, onoff='on'): - """Turn solving the surface coverage equations on or off.""" - if onoff == 'on': - _cantera.reactingsurf_enableCoverageEqs(self._hndl, 1) - else: - _cantera.reactingsurf_enableCoverageEqs(self._hndl, 0) - - -class AxisymmetricFlow(Domain1D): - """An axisymmetric flow domain. - - In an axisymmetric flow domain, the equations solved are the - similarity equations for the flow in a finite-height gap of - infinite radial extent. The solution variables are - - *u* - axial velocity - *V* - radial velocity divided by radius - *T* - temperature - *lambda* - (1/r)(dP/dr) - *Y_k* - species mass fractions - - It may be shown that if the boundary conditions on these variables - are independent of radius, then a similarity solution to the exact - governing equations exists in which these variables are all - independent of radius. This solution holds only in in - low-Mach-number limit, in which case (dP/dz) = 0, and lambda is a - constant. (Lambda is treated as a spatially-varying solution - variable for numerical reasons, but in the final solution it is - always independent of z.) As implemented here, the governing - equations assume an ideal gas mixture. Arbitrary chemistry is - allowed, as well as arbitrary variation of the transport - properties. - """ - def __init__(self, id = 'axisymmetric_flow', gas = None, type = 1): - Domain1D.__init__(self) - iph = gas.thermo_hndl() - ikin = gas.kinetics_hndl() - itr = gas.transport_hndl() - self._hndl = _cantera.stflow_new(iph, ikin, itr, type) - if id: self.setID(id) - self.setPressure(gas.pressure()) - self.solveEnergyEqn() - - def setPressure(self, p): - """Set the pressure [Pa]. The pressure is a constant, since - the governing equations are those for the low-Mach-number limit.""" - _cantera.stflow_setPressure(self._hndl, p) - - def setTransportModel(self, transp, withSoret = 0): - """Set the transport model. The argument must be a transport - manager for the 'gas' object.""" - itr = transp.transport_hndl() - _cantera.stflow_setTransport(self._hndl, itr, withSoret) - - def enableSoret(self, withSoret = 1): - """Include or exclude thermal diffusion (Soret effect) when computing - diffusion velocities. If withSoret is not supplied or is positive, - thermal diffusion is enabled; otherwise it is disabled.""" - _cantera.stflow_enableSoret(self._hndl, withSoret) - - def pressure(self): - """Pressure [Pa].""" - return _cantera.stflow_pressure(self._hndl) - - def setFixedTempProfile(self, pos, temp): - """Set the fixed temperature profile. This profile is used - whenever the energy equation is disabled. - - :param pos: - arrray of relative positions from 0 to 1 - :param temp: - array of temperature values - - >>> d.setFixedTempProfile(array([0.0, 0.5, 1.0]), - ... array([500.0, 1500.0, 2000.0]) - """ - return _cantera.stflow_setFixedTempProfile(self._hndl, pos, temp) - - def solveSpeciesEqs(self, flag = 1): - """Enable or disable solving the species equations. If invoked - with no arguments or with a non-zero argument, the species - equations will be solved. If invoked with a zero argument, - they will not be, and instead the species profiles will be - held at their initial values. Default: species equations - enabled.""" - return _cantera.stflow_solveSpeciesEqs(self._hndl, _onoff[flag]) - - def solveEnergyEqn(self, flag = 1): - """Enable or disable solving the energy equation. If invoked - with no arguments or with a non-zero argument, the energy - equations will be solved. If invoked with a zero argument, - it will not be, and instead the temperature profiles will be - held to the one specified by the call to :meth:`.setFixedTempProfile`. - Default: energy equation enabled.""" - return _cantera.stflow_solveEnergyEqn(self._hndl, _onoff[flag]) - - def set(self, **opt): - """Set parameters. - In addition to the parameters that may be set by Domain1D.set, - this method can be used to set the pressure and energy flag - - >>> d.set(pressure=OneAtm, energy='on') - """ - for o in opt.keys(): - v = opt[o] - if o == 'P' or o == 'pressure': - self.setPressure(v) - del opt[o] - elif o == 'energy': - self.solveEnergyEqn(flag = _onoff[v]) - else: - self._set(opt) - - -class Stack: - """ Class Stack is a container for one-dimensional domains. It - also holds the multi-domain solution vector, and controls the - process of finding the solution. - - Domains are ordered left-to-right, with domain number 0 at the left. - - This class is largely a shadow class for C++ kernel class Sim1D. - """ - def __init__(self, domains = None): - self._hndl = 0 - nd = len(domains) - hndls = zeros(nd,'i') - for n in range(nd): - hndls[n] = domains[n].domain_hndl() - self._hndl = _cantera.sim1D_new(hndls) - self._domains = domains - self._initialized = False - - def __del__(self): - _cantera.sim1D_del(self._hndl) - - def setValue(self, dom, comp, localPoint, value): - """Set the value of one component in one domain at one point - to 'value'. - - :param dom: - domain object - :param comp: - component number - :param localPoint: - grid point number within domain *dom* starting with zero on the left - :param value: - numerical value - - >>> s.set(d, 3, 5, 6.7) - """ - idom = dom.domain_hndl() - _cantera.sim1D_setValue(self._hndl, idom, - comp, localPoint, value) - - def setProfile(self, dom, comp, pos, v): - """Set an initial estimate for a profile of one component in - one domain. - - :param dom: - domain object - :param comp: - component name - :param pos: - sequence of relative positions, from 0 on the left to 1 on the right - :param v: - sequence of values at the relative positions specified in 'pos' - - >>> s.setProfile(d, 'T', [0.0, 0.2, 1.0], [400.0, 800.0, 1500.0]) - """ - - idom = dom.index() - icomp = dom.componentIndex(comp) - _cantera.sim1D_setProfile(self._hndl, idom, icomp, - asarray(pos), asarray(v)) - - def setFlatProfile(self, dom, comp, v): - """Set a flat profile for one component in one domain. - - :param dom: - domain object - :param comp: - component name - :param v: - value - - >>> s.setFlatProfile(d, 'u', -3.0) - """ - idom = dom.index() - icomp = dom.componentIndex(comp) - _cantera.sim1D_setFlatProfile(self._hndl, idom, icomp, v) - - def showSolution(self, fname='-'): - """Show the current solution. If called with no argument, - the solution is printed to the screen. If a filename is - supplied, it is written to the file. - - >>> s.showSolution() - >>> s.showSolution('soln.txt') - """ - if not self._initialized: - self.init() - _cantera.sim1D_showSolution(self._hndl, fname) - - def setTimeStep(self, stepsize, nsteps): - """Set the sequence of time steps to try when Newton fails. - - :param stepsize: - initial time step size [s] - :param nsteps: - sequence of integer step numbers - - >>> s.setTimeStep(1.0e-5, [1, 2, 5, 10]) - """ - # 3/20/09 - # The use of asarray seems to set the nsteps array to be of - # type double. This needs to be checked out further. - # Probably a function of python version and Numerics version - _cantera.sim1D_setTimeStep(self._hndl, stepsize, asarray(nsteps)) - - def getInitialSoln(self): - """Load the initial solution from each domain into the global - solution vector.""" - _cantera.sim1D_getInitialSoln(self._hndl) - - def solve(self, loglevel=1, refine_grid=1): - """Solve the problem. - - :param loglevel: - integer flag controlling the amount of diagnostic output. Zero - suppresses all output, and 5 produces very verbose output. Default: 1 - :param refine_grid: - if non-zero, enable grid refinement.""" - - return _cantera.sim1D_solve(self._hndl, loglevel, refine_grid) - - def refine(self, loglevel=1): - """Refine the grid, adding points where solution is not - adequately resolved.""" - return _cantera.sim1D_refine(self._hndl, loglevel) - - def setRefineCriteria(self, domain = None, ratio = 10.0, slope = 0.8, - curve = 0.8, prune = 0.05): - """Set the criteria used to refine one domain. - - :param domain: - domain object - :param ratio: - additional points will be added if the ratio of the spacing - on either side of a grid point exceeds this value - :param slope: - maximum difference in value between two adjacent points, scaled by - the maximum difference in the profile (0.0 < slope < 1.0). Adds - points in regions of high slope. - :param curve: - maximum difference in slope between two adjacent intervals, scaled - by the maximum difference in the profile (0.0 < curve < 1.0). Adds - points in regions of high curvature. - :param prune: - if the slope or curve criteria are satisfied to the level of - 'prune', the grid point is assumed not to be needed and is removed. - Set prune significantly smaller than 'slope' and 'curve'. Set to - zero to disable pruning the grid. - - >>> s.setRefineCriteria(d, ratio=5.0, slope=0.2, curve=0.3, - ... prune=0.03) - """ - idom = domain.index() - return _cantera.sim1D_setRefineCriteria(self._hndl, - idom, ratio, slope, curve, prune) - - def setGridMin(self, domain, gridmin): - """ - Set the minimum allowable grid spacing in a domain. - - :param domain: - domain object - :param gridmin: - The minimum allowable grid spacing [m] for this domain - """ - idom = domain.index() - return _cantera.sim1D_setGridMin(self._hndl, idom, gridmin) - - def save(self, file = 'soln.xml', id = 'solution', desc = 'none'): - """Save the solution in XML format. - - >>> s.save(file='save.xml', id='energy_off', - ... desc='solution with energy eqn. disabled') - - """ - return _cantera.sim1D_save(self._hndl, file, id, desc) - - def restore(self, file = 'soln.xml', id = 'solution'): - """Set the solution vector to a previously-saved solution. - - :param file: - solution file - :param id: - solution name within the file - - >>> s.restore(file = 'save.xml', id = 'energy_off') - """ - self._initialized = True - return _cantera.sim1D_restore(self._hndl, file, id) - - def showStats(self, printTime = 1): - """Show the statistics for the last solution. - If invoked with no arguments or with a non-zero argument, the - timing statistics will be printed. If invoked with a zero argument, - the timing will not be printed. - Default: print timing enabled. - """ - return _cantera.sim1D_writeStats(self._hndl, _onoff[printTime]) - - def domainIndex(self, name): - """Integer index of the domain with name 'name'""" - return _cantera.sim1D_domainIndex(self._hndl, name) - - def value(self, domain, component, localPoint): - """Solution value at one point. - - :param domain: - domain object - :param component: - component name - :param localPoint: - grid point number in the domain, starting with zero at the left - - >>> t = s.value(flow, 'T', 6) - """ - icomp = domain.componentIndex(component) - idom = domain.index() - return _cantera.sim1D_value(self._hndl, idom, icomp, localPoint) - - def profile(self, domain, component): - """Spatial profile of one component in one domain. - - >>> print s.profile(flow, 'T') - """ - np = domain.nPoints() - x = zeros(np,'d') - for n in range(np): - x[n] = self.value(domain, component, n) - return x - - def workValue(self, dom, icomp, localPoint): - """Internal work array value at one point. After calling eval, - this array contains the values of the residual function. - - :param domain: - domain object - :param component: - component name - :param localPoint: - grid point number in the domain, starting with zero at the left - - >>> t = s.value(flow, 'T', 6) - """ - idom = dom.index() - return _cantera.sim1D_workValue(self._hndl, idom, icomp, localPoint) - - def eval(self, rdt, count=1): - """Evaluate the residual function. If count = 0, do is 'silently', - without adding to the function evaluation counter""" - return _cantera.sim1D_eval(self._hndl, rdt, count) - - def setMaxJacAge(self, ss_age, ts_age): - """Set the maximum number of times the Jacobian will be used - before it must be re-evaluated. - - :param ss_age: - age criterion during steady-state mode - :param ts_age: - age criterion during time-stepping mode - """ - return _cantera.sim1D_setMaxJacAge(self._hndl, ss_age, ts_age) - - def timeStepFactor(self, tfactor): - """Set the factor by which the time step will be increased - after a successful step, or decreased after an unsuccessful one. - - >>> s.timeStepFactor(3.0) - """ - return _cantera.sim1D_timeStepFactor(self._hndl, tfactor) - - def setTimeStepLimits(self, tsmin, tsmax): - """Set the maximum and minimum time steps.""" - return _cantera.sim1D_setTimeStepLimits(self._hndl, tsmin, tsmax) - - def setFixedTemperature(self, temp): - """This is a temporary fix.""" - _cantera.sim1D_setFixedTemperature(self._hndl, temp) - -def clearDomains(): - """Clear all domains.""" - _cantera.domain_clear() - -def clearSim1D(): - """Clear all stacks.""" - _cantera.sim1D_clear() diff --git a/interfaces/python/Cantera/Phase.py b/interfaces/python/Cantera/Phase.py deleted file mode 100755 index 237d30c7c..000000000 --- a/interfaces/python/Cantera/Phase.py +++ /dev/null @@ -1,351 +0,0 @@ -"""Cantera.Phase - -This module provides class Phase. - -""" - -import _cantera - -import types -from Cantera.num import asarray -from exceptions import CanteraError - -# return true is x is a sequence -def _isseq(n, x): - try: - y = x[n-1] - return 1 - except: - return 0 - -class Phase: - - """Phases of matter. - - Class Phase manages basic state and constituent property - information for a homogeneous phase of matter. It handles only - those properties that do not require the equation of state, namely - the temperature, density, chemical composition, and attributes of - the elements and species. - - It does not know about the pressure, or any other thermodynamic property - requiring the equation of state -- class ThermoPhase derives from Phase - and adds those properties. - - Class Phase is not usually instantiated directly. It is used as a - base class for class ThermoPhase. - - """ - - #def __init__(self, index = -1): - # pass - - def phase_id(self): - """The integer index used to access the kernel-level object. - Internal.""" - return self._phase_id - - def nElements(self): - """Number of elements.""" - return _cantera.phase_nelements(self._phase_id) - - def atomicWeights(self, elements = []): - """Array of element molar masses [kg/kmol]. - - If a sequence of element symbols is supplied, only the values - for those elements are returned, ordered as in the - list. Otherwise, the values are for all elements in the phase, - ordered as in the input file. """ - atw = _cantera.phase_getarray(self._phase_id,1) - if elements: - ae = [] - m = 0 - for e in elements: - m = self.elementIndex(e) - ae.append(atw[m]) - return asarray(ae) - else: - return atw - - def nSpecies(self): - """Number of species.""" - return _cantera.phase_nspecies(self._phase_id) - - def nAtoms(self, species = None, element = None): - """Number of atoms of element *element* in species *species*. - The element and species may be specified by name or by number. - - >>> ph.nAtoms('CH4','H') - 4 - - """ - try: - m = self.elementIndex(element) - k = self.speciesIndex(species) - na = _cantera.phase_natoms(self._phase_id, k, m) - #if na < 0: return 0 - return na - except CanteraError: - return 0 - - def temperature(self): - """Temperature [K].""" - return _cantera.phase_temperature(self._phase_id) - - def density(self): - """Mass density [kg/m^3].""" - return _cantera.phase_density(self._phase_id) - - def volume_mass(self): - """Specific volume [m^3/kg].""" - return 1.0/_cantera.phase_density(self._phase_id) - - def molarDensity(self): - """Molar density [kmol/m^3].""" - return _cantera.phase_molardensity(self._phase_id) - - def meanMolecularWeight(self): - """Mean molar mass [kg/kmol].""" - return _cantera.phase_meanmolwt(self._phase_id) - - def meanMolarMass(self): - """Mean molar mass [kg/kmol].""" - return _cantera.phase_meanmolwt(self._phase_id) - - def molarMasses(self, species = None): - """Array of species molar masses [kg/kmol].""" - mm = _cantera.phase_getarray(self._phase_id,22) - return self.selectSpecies(mm, species) - - def molecularWeights(self, species = None): - """Array of species molar masses [kg/kmol].""" - return self.molarMasses(species) - - def moleFractions(self, species = None): - """Species mole fraction array. - If optional argument *species* is supplied, then only the values - for the selected species are returned. - - >>> x1 = ph.moleFractions() # all species - >>> x2 = ph.moleFractions(['OH', 'CH3'. 'O2']) - """ - x = _cantera.phase_getarray(self._phase_id,20) - return self.selectSpecies(x, species) - - def moleFraction(self, species): - """Mole fraction of a species, referenced by name or index number. - - >>> ph.moleFraction(4) - >>> ph.moleFraction('CH4') - """ - k = self.speciesIndex(species) - return _cantera.phase_molefraction(self._phase_id,k) - - - def massFractions(self, species = None): - """Species mass fraction array. - If optional argument *species* is supplied, then only the values for - the selected species are returned. - - >>> y1 = ph.massFractions() # all species - >>> y2 = ph.massFractions(['OH', 'CH3'. 'O2']) - """ - y = _cantera.phase_getarray(self._phase_id,21) - return self.selectSpecies(y, species) - - - def massFraction(self, species): - """Mass fraction of one species, referenced by name or - index number. - - >>> ph.massFraction(4) - >>> ph.massFraction('CH4') - """ - k = self.speciesIndex(species) - return _cantera.phase_massfraction(self._phase_id,k) - - - def elementName(self,m): - """Name of the element with index number *m*.""" - return _cantera.phase_getstring(self._phase_id,1,m) - - def elementNames(self): - """Return a tuple of all element names.""" - nel = self.nElements() - return map(self.elementName,range(nel)) - - def elementIndex(self, element): - """The index of element *element*, which may be specified as - a string or an integer index. In the latter case, the index is - checked for validity and returned. If no such element is - present, an exception is thrown.""" - - nel = self.nElements() - if type(element) == types.IntType: - m = element - else: - m = _cantera.phase_elementindex(self._phase_id, element) - if m < 0 or m >= nel: - raise CanteraError("""Element """+element+""" not in set """ - +`self.elementNames()`) - return m - - - def speciesName(self,k): - """Name of the species with index *k*.""" - return _cantera.phase_getstring(self._phase_id,2,k) - - - def speciesNames(self): - """Return a tuple of all species names.""" - nsp = self.nSpecies() - return map(self.speciesName,range(nsp)) - - - def speciesIndex(self, species): - """The index of species *species*, which may be specified as - a string or an integer index. In the latter case, the index is - checked for validity and returned. If no such species is - present, an exception is thrown.""" - nsp = self.nSpecies() - if type(species) == types.ListType: - s = [] - for sp in species: - s.append(self.speciesIndex(sp)) - return s - - if type(species) == types.IntType or type(species) == types.FloatType: - k = species - else: - k = _cantera.phase_speciesindex(self._phase_id,species) - if k < 0 or k >= nsp: - raise CanteraError("""Species """+`species`+""" not in set """ - +`self.speciesNames()`) - return k - - - def setTemperature(self, t): - """Set the temperature [K].""" - _cantera.phase_setfp(self._phase_id,1,t) - - def setDensity(self, rho): - """Set the density [kg/m3].""" - _cantera.phase_setfp(self._phase_id,2,rho) - - def setMolarDensity(self, n): - """Set the density [kmol/m3].""" - _cantera.phase_setfp(self._phase_id,3,n) - - def setMoleFractions(self, x, norm = 1): - """Set the mole fractions. - - :param x: - string or array of mole fraction values - :param norm: - If non-zero (default), array values will be scaled to sum to 1.0. - - >>> ph.setMoleFractions('CO:1, H2:7, H2O:7.8') - >>> x = [1.0]*ph.nSpecies() - >>> ph.setMoleFractions(x) - >>> ph.setMoleFractions(x, norm = 0) # don't normalize values - """ - if type(x) == types.StringType: - _cantera.phase_setstring(self._phase_id,1,x) - elif _isseq(self.nSpecies(), x): - _cantera.phase_setarray(self._phase_id,1,norm,asarray(x)) - else: - raise CanteraError('mole fractions must be a string or array') - - - def setMassFractions(self, x, norm = 1): - """Set the mass fractions. - See :meth:`~.Phase.setMoleFractions` - """ - if type(x) == types.StringType: - _cantera.phase_setstring(self._phase_id,2,x) - elif _isseq(self.nSpecies(), x): - _cantera.phase_setarray(self._phase_id,2,norm,asarray(x)) - else: - raise CanteraError('mass fractions must be a string or array') - - - def setState_TRX(self, t, rho, x): - """Set the temperature, density, and mole fractions. The mole - fractions may be entered as a string or array, - >>> ph.setState_TRX(600.0, 2.0e-3, 'CH4:0.4, O2:0.6') - """ - - self.setTemperature(t) - self.setMoleFractions(x) - self.setDensity(rho) - - def setState_TNX(self, t, n, x): - """Set the temperature, molardensity, and mole fractions. The mole - fractions may be entered as a string or array, - - >>> ph.setState_TNX(600.0, 2.0e-3, 'CH4:0.4, O2:0.6') - """ - - self.setTemperature(t) - self.setMoleFractions(x) - self.setMolarDensity(n) - - def setState_TRY(self, t, rho, y): - """Set the temperature, density, and mass fractions.""" - self.setTemperature(t) - self.setMassFractions(y) - self.setDensity(rho) - - def setState_TR(self, t, rho): - """Set the temperature and density, leaving the composition - unchanged.""" - self.setTemperature(t) - self.setDensity(rho) - - def selectSpecies(self, f, species): - """Given an array *f* of floating-point species properties, return - those values corresponding to species listed in *species*. Returns an - array if *species* is a sequence, or a scalar if *species* is a - scalar. This method is used internally to implement species selection - in methods like moleFractions, massFractions, etc. - - >>> f = ph.chemPotentials() - >>> muo2, muh2 = ph.selectSpecies(f, ['O2', 'H2']) - >>> muh2 = ph.selectSpecies(f, 'H2') - """ - - if isinstance(species, types.StringTypes): - k = self.speciesIndex(species) - return f[k] - elif species: - fs = [] - k = 0 - for s in species: - k = self.speciesIndex(s) - fs.append(f[k]) - return asarray(fs) - else: - return asarray(f) - - def selectElements(self, f, elements): - """Given an array *f* of floating-point element properties, return a - those values corresponding to elements listed in *elements*. Returns an - array if *elements* is a sequence, or a scalar if *elements* is a - scalar. - - >>> f = ph.elementPotentials() - >>> lam_o, lam_h = ph.selectElements(f, ['O', 'H']) - >>> lam_h = ph.selectElements(f, 'H') - """ - if isinstance(elements, types.StringTypes): - m = self.elementIndex(elements) - return f[m] - if elements: - fs = [] - k = 0 - for s in elements: - k = self.elementIndex(s) - fs.append(f[k]) - return asarray(fs) - else: - return asarray(f) diff --git a/interfaces/python/Cantera/Reactor.py b/interfaces/python/Cantera/Reactor.py deleted file mode 100644 index 7985258f7..000000000 --- a/interfaces/python/Cantera/Reactor.py +++ /dev/null @@ -1,1201 +0,0 @@ -""" -Zero-dimensional reactors. -""" - -import _cantera -from Cantera.num import array, zeros -from Cantera.exceptions import CanteraError -import types - -_ilr = {'left':0, 'right':1, 'unknown':-1} - -class ReactorBase: - """Base class for reactors and reservoirs. - - Classes Reactor and Reservoir derive from a common base class - ReactorBase. They have the same set of methods, which are all - inherited from ReactorBase. - - (This is not quite true in the corresponding classes in the - Cantera C++ kernel. There class Reactor defines some methods that - class Reservoir doesn't. These are used internally by the - ReactorNet instance that integrates the system of ODEs describing - the network to evaluate the portion of the ODE system associated - with that reactor.) - """ - - def __init__(self, name = '', contents = None, - volume = 1.0, energy = 'on', - type = -1, verbose = 0): - """ - See :class:`.Reactor` for a description of the constructor parameters. - The *type* parameter specifies whether a :class:`.Reactor` (type = 2) or - :class:`.Reservoir` (type = 1) will be created. - """ - self.__reactor_id = _cantera.reactor_new(type) - self._type = type - self._inlets = [] - self._outlets = [] - self._walls = [] - self._reservoirs = [] - self._name = name - self._verbose = verbose - self._paramid = [] - self.insert(contents) - self._setInitialVolume(volume) - self._setEnergy(energy) - if self._verbose: - print 'Created '+self._name - print ' Volume = ',volume,' m^3' - if energy <> 'on': - print ' Temperature will be held constant' - print ' Initial State:' - print contents - - - def __del__(self): - """Delete the reactor instance.""" - if self._verbose: - print 'Deleting '+self._name - _cantera.reactor_del(self.__reactor_id) - - def __str__(self): - s = self._name - s += ':\n Volume = '+`self.volume()` - if self._contents: - s += "\n"+`self._contents` - return s - - def __repr__(self): - s = self._name - s += ':\n Volume = '+`self.volume()` - if self._contents: - s += ": \n"+`self._contents` - return s - - def name(self): - """The name of the reactor.""" - return self._name - - def reactor_id(self): - """The integer index used to access the kernel reactor - object. For internal use.""" - return self.__reactor_id - - def insert(self, contents): - """ - Insert *contents* into the reactor. Sets the objects used to compute - thermodynamic properties and kinetic rates. - """ - # store a reference to contents so that it will live as long - # as this object - self._contents = contents - if contents: - _cantera.reactor_setThermoMgr(self.__reactor_id, contents._phase_id) - _cantera.reactor_setKineticsMgr(self.__reactor_id, contents.ckin) - - def _setInitialVolume(self, V0): - """Set the initial reactor volume. """ - _cantera.reactor_setInitialVolume(self.__reactor_id, V0) - - def _setEnergy(self, eflag): - """Turn the energy equation on or off. If the argument is the - string ``'off'`` or the number 0, the energy equation is disabled, - and the reactor temperature is held constant at its initial - value.""" - ie = 1 - if eflag == 'off' or eflag == 0: - ie = 0 - if self._verbose: - if ie: - print 'enabling energy equation for reactor',self._name - else: - print 'disabling energy equation for reactor',self._name - _cantera.reactor_setEnergy(self.__reactor_id, ie) - - def temperature(self): - """The temperature in the reactor [K].""" - return _cantera.reactor_temperature(self.__reactor_id) - - def density(self): - """The density of the fluid in the reactor [kg/m^3].""" - return _cantera.reactor_density(self.__reactor_id) - - def volume(self): - """The total reactor volume [m^3]. The volume may change with time - if non-rigid walls are installed on the reactor.""" - return _cantera.reactor_volume(self.__reactor_id) - - def mass(self): - """The total mass of fluid in the reactor [kg].""" - return _cantera.reactor_mass(self.__reactor_id) - - def enthalpy_mass(self): - """The specific enthalpy of the fluid in the reactor [J/kg].""" - return _cantera.reactor_enthalpy_mass(self.__reactor_id) - - def intEnergy_mass(self): - """The specific internal energy of the fluid in the reactor [J/kg].""" - return _cantera.reactor_intEnergy_mass(self.__reactor_id) - - def pressure(self): - """The pressure in the reactor [Pa].""" - return _cantera.reactor_pressure(self.__reactor_id) - - def massFraction(self, s): - """The mass fraction of species *s*, specified either by name or - index number. - - >>> y1 = r.massFraction(7) - 0.02 - >>> y2 = r.massFraction('CH3O') - 0.02 - """ - if type(s) == types.StringType: - kk = self._contents.speciesIndex(s) - else: - kk = s - return _cantera.reactor_massFraction(self.__reactor_id, kk) - - def massFractions(self): - """Return an array of the species mass fractions.""" - nsp = self._contents.nSpecies() - y = zeros(nsp,'d') - for k in range(nsp): - y[k] = self.massFraction(k) - return y - - def moleFractions(self): - """Return an array of the species mole fractions.""" - y = self.massFractions() - self._contents.setMassFractions(y) - return self._contents.moleFractions() - - def moleFraction(self, s): - """The mole fraction of species s, specified either by name or - index number. - - >>> x1 = r.moleFraction(9) - 0.00012 - >>> x2 = r.moleFraction('CH3') - 0.00012 - """ - if type(s) == types.StringType: - kk = self._contents.speciesIndex(s) - else: - kk = s - x = self.moleFractions() - return x[kk] - - def inlets(self): - """Return the list of flow devices installed on inlets to this reactor. - This method can be used to access information about the flows entering - the reactor: - - >>> for n in r.inlets(): - ... print n.name(), n.massFlowRate() - - See: :class:`.MassFlowController`, :class:`.Valve`, - :class:`.PressureController`. - """ - return self._inlets - - def outlets(self): - """Return the list of flow devices installed on outlets - on this reactor. - - >>> for o in r.outlets(): - ... print o.name(), o.massFlowRate() - - See: :class:`.MassFlowController`, :class:`.Valve`, - :class:`.PressureController`. - """ - return self._outlets - - def walls(self): - """Return the list of walls installed on this reactor. - - >>> for w in r.walls(): - ... print w.name() - - See: :class:`.Wall`. - """ - return self._walls - - def _addInlet(self, inlet, other): - """For internal use. Store a reference to *inlet* - so that it will not be deleted before this object.""" - self._inlets.append(inlet) - if self._type == 2 and other._type == 1: - self._reservoirs.append(other) - - def _addOutlet(self, outlet, other): - """For internal use. Store a reference to *outlet* - so that it will not be deleted before this object.""" - self._outlets.append(outlet) - if self._type == 2 and other._type == 1: - self._reservoirs.append(other) - - def _addWall(self, wall, other): - """For internal use. Store a reference to *wall* - so that it will not be deleted before this object.""" - self._walls.append(wall) - if self._type == 2 and other._type == 1: - self._reservoirs.append(other) - - def syncContents(self): - """Set the state of the object representing the reactor contents - to the current reactor state. - - >>> r = Reactor(gas) - >>> (statements that change the state of object 'gas') - >>> r.syncContents() - - After this statement, the state of object 'gas' is synchronized - with the reactor state. - See :meth:`.contents`. - """ - self._contents.setState_TRY(self.temperature(), - self.density(), - self.massFractions()) - - def contents(self): - """Return an object representing the reactor contents, after first - synchronizing its state with the current reactor state. This method - is useful when some property of the fluid in the reactor is - needed that is not provided by a method of :class:`.Reactor`. - - >>> r = Reactor(gas) - >>> (statements that change the state of object 'gas') - >>> c = r.contents() - >>> print c.gibbs_mole(), c.chemPotentials() - - Note that after calling :meth:`.contents`, object *c* - references the same underlying kernel object as object *gas* - does. Therefore, all properties of *c* and *gas* are - identical. (Remember that Python objects are really C - pointers; at the C level, both point to the same data - structure.) - It is also allowed to write - - >>> gas = r.contents() - """ - self.syncContents() - return self._contents - - - def nSensParams(self): - """Number of sensitivity parameters for this reactor.""" - return _cantera.reactor_nSensParams(self.__reactor_id) - - def addSensitivityReaction(self, reactions = []): - if len(reactions) == 0: - nr = self._contents.nReactions() - for n in range(nr): - self._paramid.append(self._contents.reactionEqn(n)) - _cantera.reactor_addSensitivityReaction(self.__reactor_id, - n) - else: - for n in reactions: - self._paramid.append(self._contents.reactionEqn(n)) - _cantera.reactor_addSensitivityReaction(self.__reactor_id, - n) - - def sensParamName(self, n = -1): - if n < 0: - return self._paramid - else: - return self._paramid[n] - -_reactorcount = 0 -_reservoircount = 0 - -class Reactor(ReactorBase): - """ - Zero-dimensional reactors. Instances of class Reactor represent - zero-dimensional reactors. By default, they are closed (no inlets or - outlets), have fixed volume, and have adiabatic, chemically-inert walls. - These properties may all be changed by adding appropriate components. - See :class:`.Wall`, :class:`.MassFlowController`, and :class:`.Valve`. - """ - def __init__(self, contents = None, name = '', - volume = 1.0, energy = 'on', - verbose = 0): - """ - :param contents: - Reactor contents. If not specified, the reactor is initially empty. - In this case, call :meth:`.insert` to specify the contents. - :param name: - Used only to identify this reactor in output. If not specified, - defaults to ``'Reactor_n'``, where *n* is an integer assigned in - the order :class:`.Reactor` objects are created. - :param volume: - Initial reactor volume. Defaults to 1 m^3. - :param energy: - Set to ``'on'`` or ``'off'``. If set to ``'off'``, the energy - equation is not solved, and the temperature is held at its - initial value. The default in ``'on'``. - :param verbose: - If set to a non-zero value, additional diagnostic information - will be printed. - - Some examples showing how to create :class:`Reactor` objects are - shown below. - - >>> gas = GRI30() - >>> r1 = Reactor(gas) - - This is equivalent to: - - >>> r1 = Reactor() - >>> r1.insert(gas) - - Arguments may be specified using keywords in any order: - - >>> r2 = Reactor(contents = gas, energy = 'off', - ... name = 'isothermal_reactor') - >>> r3 = Reactor(contents = gas, name = 'adiabatic_reactor') - - Here's an array of reactors: - - >>> reactor_array = [Reactor(), Reactor(gas), Reactor(Air())] - """ - global _reactorcount - if name == '': - name = 'Reactor_'+`_reactorcount` - _reactorcount += 1 - ReactorBase.__init__(self, contents = contents, name = name, - volume = volume, energy = energy, - verbose = verbose, type = 2) - - -class IdealGasReactor(ReactorBase): - """ - Similar to :class:`.Reactor`, but with a set of governing equations - optimized specifically for ideal gas mixtures. - """ - def __init__(self, contents = None, name = '', - volume = 1.0, energy = 'on', - verbose = 0): - global _reactorcount - if name == '': - name = 'IdealGasReactor_'+`_reactorcount` - _reactorcount += 1 - ReactorBase.__init__(self, contents = contents, name = name, - volume = volume, energy = energy, - verbose = verbose, type = 5) - - -class FlowReactor(ReactorBase): - def __init__(self, contents = None, name = '', - volume = 1.0, energy = 'on', - mdot = -1.0, - verbose = 0): - """ - :param contents: - Reactor contents. If not specified, the reactor is initially empty. - In this case, call :meth:`.insert` to specify the contents. - :param name: - Used only to identify this reactor in output. If not specified, - defaults to ``Reactor_n``, where n is an integer assigned in the - order Reactor objects are created. - :param volume: - Initial reactor volume. Defaults to 1 m^3. - :param energy: - Set to ``'on'`` or ``'off'``. If set to ``'off'``, the energy - equation is not solved, and the temperature is held at its - initial value. The default in ``'on'``. - :param verbose: - if set to a non-zero value, additional diagnostic information - will be printed. - """ - global _reactorcount - if name == '': - name = 'FlowReactor_'+`_reactorcount` - _reactorcount += 1 - ReactorBase.__init__(self, contents = contents, name = name, - volume = volume, energy = energy, - verbose = verbose, type = 3) - if mdot > 0.0: - self.setMassFlowRate(mdot) - - def setMassFlowRate(self, mdot): - _cantera.flowReactor_setMassFlowRate(self.reactor_id(), mdot) - - -class ConstPressureReactor(ReactorBase): - def __init__(self, contents = None, name = '', - volume = 1.0, energy = 'on', - verbose = 0): - """ - :param contents: - Reactor contents. If not specified, the reactor is - initially empty. In this case, call :meth:`.insert` to specify - the contents. - :param name: - Used only to identify this reactor in output. If not specified, - defaults to ``'Reactor_n'``, where n is an integer assigned in the - order :class:`.Reactor` objects are created. - :param volume: - Initial reactor volume. Defaults to 1 m^3. - :param energy: - Set to ``'on'`` or ``'off'``. If set to ``'off'``, the energy - equation is not solved, and the temperature is held at its - initial value. The default in ``'on'``. - :param verbose: - If set to a non-zero value, additional diagnostic - information will be printed. - """ - global _reactorcount - if name == '': - name = 'ConstPressureReactor_'+`_reactorcount` - _reactorcount += 1 - ReactorBase.__init__(self, contents = contents, name = name, - volume = volume, energy = energy, - verbose = verbose, type = 4) - - -class IdealGasConstPressureReactor(ReactorBase): - """ - Similar to :class:`.ConstPressureReactor`, but with a set of governing - equations optimized specifically for ideal gas mixtures. - """ - def __init__(self, contents = None, name = '', - volume = 1.0, energy = 'on', - verbose = 0): - global _reactorcount - if name == '': - name = 'IdealGasConstPRessureReactor_'+`_reactorcount` - _reactorcount += 1 - ReactorBase.__init__(self, contents = contents, name = name, - volume = volume, energy = energy, - verbose = verbose, type = 6) - - -class Reservoir(ReactorBase): - """ - A reservoir is a reactor with a constant state. The temperature, - pressure, and chemical composition in a reservoir never change from - their initial values. - """ - def __init__(self, contents = None, name = '', verbose = 0): - """ - :param contents: - Reservoir contents. If not specified, the reservoir is initially - empty. In this case, call :meth:`.insert` to specify the contents. - :param name: - Used only to identify this reservoir in output. If not specified, - defaults to ``'Reservoir_n'``, where n is an integer assigned in - the order Reservoir objects are created. - :param verbose: - if set to a non-zero value, additional diagnostic information will - be printed. - - Some examples showing how to create Reservoir objects are shown below. - - >>> gas = GRI30() - >>> res1 = Reservoir(gas) - - This is equivalent to: - - >>> res1 = Reactor() - >>> res1.insert(gas) - - Arguments may be specified using keywords in any order: - - >>> res2 = Reservoir(contents=Air(), name='environment') - >>> res3 = Reservoir(contents=gas, name='upstream_state') - """ - global _reservoircount - if name == '': - name = 'Reservoir_'+`_reservoircount` - _reservoircount += 1 - ReactorBase.__init__(self, contents = contents, - name = name, verbose = verbose, type = 1) - - def advance(self, time): - """Deprecated. Do nothing.""" - pass - - -#------------------ FlowDevice --------------------------------- - -class FlowDevice: - """ - Base class for devices that regulate the flow rate in a fluid line. - """ - def __init__(self, type, name, verbose): - """ - Create a new instance of type *type* - """ - self._name = name - self._verbose = verbose - self.__fdev_id = _cantera.flowdev_new(type) - - def __del__(self): - """ - Delete the instance. - """ - if self._verbose: - print 'deleting '+self._name - _cantera.flowdev_del(self.__fdev_id) - - def name(self): - """The name specified when initially constructed.""" - return self._name - - def ready(self): - """ - Deprecated. Returns true if the device is ready to use. - """ - return _cantera.flowdev_ready(self.__fdev_id) - - def massFlowRate(self, time = -999.0): - """Mass flow rate (kg/s). """ - return _cantera.flowdev_massFlowRate(self.__fdev_id, time) - - def install(self, upstream, downstream): - """ - Install the device between the upstream and downstream - reactors or reservoirs. - - >>> f.install(upstream=reactor1, downstream=reservoir2) - """ - if self._verbose: - print - print self._name+': installing between '+upstream.name()+' and '+downstream.name() - upstream._addOutlet(self, downstream) - downstream._addInlet(self, upstream) - _cantera.flowdev_install(self.__fdev_id, upstream.reactor_id(), - downstream.reactor_id()) - def _setParameters(self, c): - params = array(c,'d') - n = len(params) - return _cantera.flowdev_setParameters(self.__fdev_id, n, params) - - def setFunction(self, f): - self._f = f # Hold on to a reference so it doesn't get deleted - _cantera.flowdev_setFunction(self.__fdev_id, f.func_id()) - - def flowdev_id(self): - return self.__fdev_id - -_mfccount = 0 - -class MassFlowController(FlowDevice): - r""" - Mass flow controllers. A mass flow controller maintains a specified mass - flow rate independent of upstream and downstream conditions. The equation - used to compute the mass flow rate is - - .. math:: - - \dot m = \max(\dot m_0, 0.0), - - where :math:`\dot m_0` is either a constant value or a function of time. - Note that if :math:`\dot m_0 < 0`, the mass flow rate will be set to zero, - since reversal of the flow direction is not allowed. - - Unlike a real mass flow controller, a MassFlowController object will - maintain the flow even if the downstream pressure is greater than the - upstream pressure. This allows simple implementation of loops, in which - exhaust gas from a reactor is fed back into it through an inlet. But note - that this capability should be used with caution, since no account is - taken of the work required to do this. - - A mass flow controller is assumed to be adiabatic, non-reactive, and have - negligible volume, so that it is internally always in steady-state even if - the upstream and downstream reactors are not. The fluid enthalpy, chemical - composition, and mass flow rate are constant across a mass flow controller, - and the pressure difference equals the difference in pressure between the - upstream and downstream reactors. - - Examples: - - >>> mfc1 = MassFlowController(upstream=res1, downstream=reactr, - ... name='fuel_mfc', mdot = 0.1) - >>> air_mdot = Gaussian(A=0.1, t0=2.0, FWHM=0.1) - >>> mfc2 = MassFlowController(upstream=res2, downstream=reactr, - ... name='air_mfc', mdot=air_mdot) - """ - def __init__(self, upstream=None, - downstream=None, - name='', - verbose=0, mdot = 0.0): - """ - :param upstream: - upstream reactor or reservoir. - :param downstream: - downstream reactor or reservoir. - :param name: - name used to identify the mass flow controller in output. If no - name is specified, it defaults to ``MFC_n``, where n is an integer - assigned in the order the MassFlowController object was created. - :param mdot: - Mass flow rate [kg/s]. This mass flow rate, which may be a constant - or a function of time, will be maintained, independent of upstream - and downstream conditions, unless reset by calling method - :meth:`.set`. - :param verbose: - if set to a positive integer, additional diagnostic information - will be printed. - """ - global _mfccount - if name == '': - name = 'MFC_'+`_mfccount` - _mfccount += 1 - FlowDevice.__init__(self,1,name,verbose) - if upstream and downstream: - self.install(upstream, downstream) - if mdot: - self.set(mdot = mdot) - - def _setMassFlowRate(self, mdot): - """Set or reset the mass flow rate to 'mdot' [kg/s]. - """ - if self._verbose: - print self._name+': setting mdot to '+`mdot`+' kg/s' - if type(mdot) == types.InstanceType: - self.setFunction(mdot) - else: - _cantera.flowdev_setMassFlowRate(self.flowdev_id(), mdot) - - - def set(self, mdot = 0.0): - """Set the mass flow rate [kg/s]. May be called at any time to - change the mass flow rate to a new value, or to a new function - of time. - - >>> mfc.set(mdot = 0.2) - """ - self._setMassFlowRate(mdot) - - -_valvecount = 0 - -class Valve(FlowDevice): - r"""Valves. In Cantera, a Valve object is a flow devices with mass - flow rate that is a function of the pressure drop across it. The default behavior - is linear: - - .. math:: \dot m = K_v (P_1 - P_2) - - if :math:`P_1 > P_2.` Otherwise, :math:`\dot m = 0`. - However, an arbitrary function can also be specified, such that - - .. math:: \dot m = F(P_1 - P_2) - - if :math:`P_1 > P_2`, or :math:`\dot m = 0` otherwise. - It is never possible for the flow to reverse and go from the downstream - to the upstream reactor/reservoir through a line containing a Valve object. - - :class:`Valve` objects are often used between an upstream reactor and a - downstream reactor or reservoir to maintain them both at nearly the same - pressure. By setting the constant :math:`K_v` to a sufficiently large - value, very small pressure differences will result in flow between the - reactors that counteracts the pressure difference. - - A Valve is assumed to be adiabatic, non-reactive, and have negligible - internal volume, so that it is internally always in steady-state even if - the upstream and downstream reactors are not. The fluid enthalpy, chemical - composition, and mass flow rate are constant across a Valve, and the - pressure difference equals the difference in pressure between the upstream - and downstream reactors. - - """ - def __init__(self, upstream=None, downstream=None, - name='', Kv = 0.0, mdot0 = 0.0, verbose=0): - """ - :param upstream: - upstream reactor or reservoir. - :param downstream: - downstream reactor or reservoir. - :param name: - name used to identify the valve in output. If no name is specified, - it defaults to ``Valve_n``, where n is an integer assigned in the - order the Valve object was created. - :param Kv: - the constant in the mass flow rate equation. - :param verbose: - if set to a positive integer, additional diagnostic information - will be printed. - """ - global _valvecount - if name == '': - name = 'Valve_'+`_valvecount` - _valvecount += 1 - FlowDevice.__init__(self,3,name,verbose) - if upstream and downstream: - self.install(upstream, downstream) - self.setValveCoeff(Kv) - - - def setValveCoeff(self, Kv = -1.0): - """Set or reset the valve coefficient :math:`K_v`.""" - vv = zeros(1,'d') - vv[0] = Kv - if self._verbose: - print - print self._name+': setting valve coefficient to '+`Kv`+' kg/Pa-s' - self._setParameters(vv) - - def _setValveCharacteristic(self, f): - """Set or reset the valve characteristics. - """ - if type(f) == types.InstanceType: - self.setFunction(f) - else: - raise CanteraError("Wrong type for valve characteristic function.") - - def set(self, Kv = -1.0, F = None): - r"""Set or reset valve properties. All keywords are optional. - - :param Kv: - constant in linear mass flow rate equation. - :param F: - function of :math:`\Delta P`. - """ - if F: - self.setFunction(F) - if Kv > 0.0: - self.setValveCoeff(Kv) - - - -_pccount = 0 - -class PressureController(FlowDevice): - r""" - A PressureController is designed to be used in conjunction with another - 'master' flow controller, typically a :class:`.MassFlowController`. The - master flow controller is installed on the inlet of the reactor, and the - corresponding :class:`.PressureController` is installed on on outlet of the - reactor. The :class:`.PressureController` mass flow rate is equal to the - master mass flow rate, plus a small correction dependent on the pressure - difference: - - .. math:: \dot m = \dot m_{\rm master} + K_v(P_1 - P_2). - """ - - def __init__(self, upstream=None, downstream=None, - name='', master = None, Kv = 0.0, verbose=0): - """ - :param upstream: - upstream reactor or reservoir. - :param downstream: - downstream reactor or reservoir. - :param name: - name used to identify the pressure controller in output. If no - name is specified, it defaults to ``PressureController_n``, where - n is an integer assigned in the order the PressureController - object was created. - :param Kv: - the constant in the mass flow rate equation. - :param verbose: - if set to a positive integer, additional diagnostic information - will be printed. - """ - global _pccount - if name == '': - name = 'PressureController_'+`_pccount` - _pccount += 1 - FlowDevice.__init__(self,2,name,verbose) - if upstream and downstream: - self.install(upstream, downstream) - self.setPressureCoeff(Kv) - self.setMaster(master) - - - def setPressureCoeff(self, Kv): - """Set or reset the pressure coefficient :math:`K_v`.""" - vv = zeros(1,'d') - vv[0] = Kv - if self._verbose: - print - print self._name+': setting pressure coefficient to '+`Kv`+' kg/Pa-s' - self._setParameters(vv) - - def setMaster(self, master): - """Set the master flow controller.""" - _cantera.flowdev_setMaster(self.flowdev_id(), - master.flowdev_id()) - - def set(self, Kv = -1.0, master = None): - if master: - self.setMaster(master) - if Kv > 0.0: - self.setPressureCoeff(Kv) - - - -#------------- Wall --------------------------- - -_wallcount = 0 - -class Wall: - r""" - Reactor walls. - - A Wall separates two reactors, or a reactor and a reservoir. A wall has a - finite area, may conduct or radiate heat between the two reactors on either - side, and may move like a piston. - - Walls are stateless objects in Cantera, meaning that no differential - equation is integrated to determine any wall property. Since it is the wall - (piston) velocity that enters the energy equation, this means that it is - the velocity, not the acceleration or displacement, that is specified. - The wall velocity is computed from - - .. math:: v = K(P_{\rm left} - P_{\rm right}) + v_0(t), - - where :math:`K` is a non-negative constant, and :math:`v_0(t)` is a - specified function of time. The velocity is positive if the wall is - moving to the right. - - The heat flux through the wall is computed from - - .. math:: q = U(T_{\rm left} - T_{\rm right}) + \epsilon\sigma (T_{\rm left}^4 - T_{\rm right}^4) + q_0(t), - - where :math:`U` is the overall heat transfer coefficient for - conduction/convection, and :math:`\epsilon` is the emissivity. The function - :math:`q_0(t)` is a specified function of time. The heat flux is positive - when heat flows from the reactor on the left to the reactor on the right. - - A heterogeneous reaction mechanism may be specified for one or both of the - wall surfaces. The mechanism object (typically an instance of class - :class:`.Interface`) must be constructed so that it is properly linked to - the object representing the fluid in the reactor the surface in question - faces. The surface temperature on each side is taken to be equal to the - temperature of the reactor it faces. - - """ - def __init__(self, left, right, name = '', - A = 1.0, K = 0.0, U = 0.0, - Q = None, velocity = None, - kinetics = [None, None]): - """ - :param left: - Reactor or reservoir on the left. Required. - :param right: - Reactor or reservoir on the right. Required. - :param name: - Name string. If omitted, the name is ``'Wall_n'``, where ``'n'`` - is an integer assigned in the order walls are created. - :param A: - Wall area [m^2]. Defaults to 1.0 m^2. - :param K: - Wall expansion rate parameter [m/s/Pa]. Defaults to 0.0. - :param U: - Overall heat transfer coefficient [W/m^2]. Defaults to 0.0 - (adiabatic wall). - :param Q: - Heat flux function :math:`q_0(t)` [W/m^2]. Optional. Default: - :math:`q_0(t) = 0.0`. - :param velocity: - Wall velocity function :math:`v_0(t)` [m/s]. - Default: :math:`v_0(t) = 0.0`. - :param kinetics: - Surface reaction mechanisms for the left-facing and right-facing - surface, respectively. These must be instances of class Kinetics, - or of a class derived from Kinetics, such as Interface. If - chemistry occurs on only one side, enter ``None`` for the - non-reactive side. - """ - typ = 0 - self.__wall_id = _cantera.wall_new(typ) - - global _wallcount - if name == '': - _nm = 'Wall_'+`_wallcount` - else: - _nm = name - _wallcount += 1 - - if left and right: - self.install(left, right) - else: - raise CanteraError('both left and right reactors must be specified.') - self.setArea(A) - self.setExpansionRateCoeff(K) - self.setVelocity(velocity) - self.setHeatTransferCoeff(U) - self.setHeatFlux(Q) - - self.setKinetics(kinetics[0],kinetics[1]) - - self._paramid = [] - - def __del__(self): - """ Delete the Wall instance. This method is called - automatically when no Python object stores a reference to this - Wall. Since reactors and reservoirs store references to all - Walls installed on them, this method will only be called after - the reactors/reservoirs have been deleted. """ - - _cantera.wall_del(self.__wall_id) - - def ready(self): - """ - Return 1 if the wall instance is ready for use, 0 otherwise. Deprecated. - """ - return _cantera.wall_ready(self.__wall_id) - - def area(self): - """ - The wall area (m^2). - """ - return _cantera.wall_area(self.__wall_id) - - def setArea(self, a): - """ - Set the area (m^2). The wall area may be changed manually at any time - during a simulation. - """ - _cantera.wall_setArea(self.__wall_id, a) - - def setThermalResistance(self, rth): - """Deprecated.""" - return _cantera.wall_setThermalResistance(self.__wall_id, rth) - - def setHeatTransferCoeff(self, u): - """ - Set the overall heat transfer coefficient [W/m^2/K] - """ - return _cantera.wall_setHeatTransferCoeff(self.__wall_id, u) - - def setEmissivity(self, epsilon): - """ - Set the emissivity. - """ - _cantera.wall_setEmissivity(self.__wall_id, epsilon) - - - def setHeatFlux(self, qfunc): - """ - Specify the time-dependent heat flux function [W/m2]. - *qfunc* must be a functor (an instance of :class:`.Func1`). - """ - if qfunc: - self._qfunc = qfunc # hold on to a reference so it doesn't get deleted - n = qfunc.func_id() - else: - n = 0 - return _cantera.wall_setHeatFlux(self.__wall_id, n) - - def setExpansionRateCoeff(self, k): - """Set the coefficient K that determines the expansion rate - resulting from a unit pressure drop.""" - _cantera.wall_setExpansionRateCoeff(self.__wall_id, k) - - def setVelocity(self, vfunc): - """ - Specify the velocity function [m/s]. *vfunc* must - be a functor (an instance of :class:`.Func1`) - """ - if vfunc: - self._vfunc = vfunc # hold on to a reference so it doesn't get deleted - n = vfunc.func_id() - else: - n = 0 - _cantera.wall_setVelocity(self.__wall_id, n) - - def vdot(self): - """Rate of volume change [m^3]. A positive value corresponds - to the left-hand reactor volume increasing, and the right-hand - reactor volume decreasing.""" - return _cantera.wall_vdot(self.__wall_id) - - def velocity(self): - return self.vdot()/self.area() - - def heatFlowRate(self): - """Rate of heat flow through the wall. A positive value - corresponds to heat flowing from the left-hand reactor to the - right-hand one.""" - return _cantera.wall_Q(self.__wall_id) - - def heatFlux(self): - return self.heatFlowRate()/self.area() - - def install(self, left, right): - left._addWall(self, right) - right._addWall(self, left) - _cantera.wall_install(self.__wall_id, left.reactor_id(), - right.reactor_id()) - - def setKinetics(self, left, right): - """Specify surface reaction mechanisms for the left and right sides of the wall.""" - ileft = 0 - iright = 0 - if left: - ileft = left.kinetics_hndl() - if right: - iright = right.kinetics_hndl() - self._leftkin = left - self._rightkin = right - _cantera.wall_setkinetics(self.__wall_id, ileft, iright) - - def kinetics(self, side = 'left'): - if side == 'left': - return self._leftkin - elif side == 'right': - return self._rightkin - else: - raise CanteraError("side must be 'left' or 'right'") - - def set(self, **p): - """Set various wall parameters: *A*, *U*, *K*, *Q*, *velocity*. - These have the same meanings as in the constructor. - """ - for item in p.keys(): - if item == 'A' or item == 'area': - self.setArea(p[item]) - elif item == 'R': - self.setThermalResistance(p[item]) - elif item == 'U': - self.setHeatTransferCoeff(p[item]) - elif item == 'K': - self.setExpansionRateCoeff(p[item]) - elif item == 'Q': - self.setHeatFlux(p[item]) - elif item == 'velocity': - self.setVelocity(p[item]) - else: - raise 'unknown parameter: ',item - - - def addSensitivityReaction(self, side = 'unknown', reactions = []): - k = self.kinetics(side) - if len(reactions) == 0: - nr = k.nReactions() - for n in range(nr): - self._paramid.append(k.reactionEqn(n)) - _cantera.wall_addSensitivityReaction(self.__wall_id, - _ilr[side], n) - else: - for n in reactions: - self._paramid.append(k.reactionEqn(n)) - _cantera.wall_addSensitivityReaction(self.__wall_id, - _ilr[side], n) - - -class ReactorNet: - """Networks of reactors. ReactorNet objects are used to - simultaneously advance the state of a set of coupled reactors. - - Example: - - >>> r1 = Reactor(gas1) - >>> r2 = Reactor(gas2) - >>> <... install walls, inlets, outlets, etc...> - - >>> reactor_network = ReactorNet([r1, r2]) - >>> reactor_network.advance(time) - """ - def __init__(self, reactorlist = None): - """ - Create a new ReactorNet instance. If a list of reactors is supplied, - these will be added to the network. - """ - self._reactors = [] - self.__reactornet_id = _cantera.reactornet_new() - if reactorlist: - for r in reactorlist: - self.add(r) - - - def __del__(self): - """Delete the reactor network instance. The reactors in the - network are not deleted.""" - _cantera.reactornet_del(self.__reactornet_id) - - - def reactornet_id(self): - """ The integer index used to access the - kernel reactornet object. For internal use. """ - return self.__reactornet_id - - - def add(self, reactor): - """ - Add a reactor to the network. - """ - self._reactors.append(reactor) - _cantera.reactornet_addreactor(self.__reactornet_id, - reactor.reactor_id()) - - - def setInitialTime(self, t0): - """Set the initial time. Restarts integration from this time - using the current state as the initial condition. Default: 0.0 s""" - _cantera.reactornet_setInitialTime(self.__reactornet_id, t0) - - def time(self): - """The current time [s].""" - return _cantera.reactornet_time(self.__reactornet_id) - - def setTolerances(self, rtol = 1.0e-9, - atol = 1.0e-20, rtolsens= -1.0, atolsens = -1.0): - """Set the relative and absolute error tolerances used in - integrating the reactor equations.""" - _cantera.reactornet_setTolerances(self.__reactornet_id, rtol, atol) - _cantera.reactornet_setSensitivityTolerances(self.__reactornet_id, rtolsens, atolsens) - - def advance(self, time): - """Advance the state of the reactor network in time from the current - time to time 'time'.""" - return _cantera.reactornet_advance(self.__reactornet_id, time) - - def step(self, time): - """Take a single internal time step toward time *time*. - The time after taking the step is returned.""" - return _cantera.reactornet_step(self.__reactornet_id, time) - - def reactors(self): - """Return the list of reactors in the network.""" - return self._reactors - - def nSensParams(self): - """Number of sensitivity parameters.""" - sum = 0 - for r in self._reactors: - sum += r.nSensParams() - return sum - - def sensitivity(self, component = '', parameter = -1, reactor = ''): - - """Sensitivity of solution component *component* with respect - to one or more parameters. - - :param component: - name of the species or other variable for which sensitivity - information is desired. - :param parameter: - single integer or sequence of integers specifying the parameters. - The parameters are numbered from zero, beginning with the parameters - for the first reactor and continuing through those for the last - reactor in the network. If omitted, the sensitivity with respect - to all parameters will be returned. - :param reactor: - reactor containing the desired component. - """ - - n = 0 - if reactor <> '': - for reac in self._reactors: - if reac.name() == reactor: - break - else: - n = n+1 - np = self.nSensParams() - if parameter >= 0 and parameter < np: - return _cantera.reactornet_sensitivity(self.__reactornet_id, - component, parameter, n) - elif parameter == -1: - s = [] - for m in range(np): - s.append(_cantera.reactornet_sensitivity(self.__reactornet_id, - component, m, n)) - return s - else: - raise CanteraError("sensitivity requested for illegal parameter number:"+`parameter`) diff --git a/interfaces/python/Cantera/SolidTransport.py b/interfaces/python/Cantera/SolidTransport.py deleted file mode 100644 index 6af63d4da..000000000 --- a/interfaces/python/Cantera/SolidTransport.py +++ /dev/null @@ -1,32 +0,0 @@ -""" -Transport properties for solids. - -This class implements a simple model for the diffusion coefficients and -the thermal conductivity of a solid. The diffusion coefficients have -modified Arrhenius form, and the thermal conductivity is constant. -All parameters are user-specified, not computed from a physical model. - -Examples: - - >>> tr = SolidTransport(solid_phase) - >>> tr.setThermalConductivity(0.5) # W/m/K - >>> tr.setDiffCoeff(species = "OxygenIon", A = 2.0, n = 0.0, E = 700.0) - -Note that the diffusion coefficient is computed from D = A * T^n * -exp(-E/t) in m^2/s. Diffusion coefficients for unspecified species are -set to zero. - -""" - -from Cantera.Transport import Transport - -class SolidTransport(Transport): - def __init__(self, phase = None): - Transport.__init__(self, model = "Solid", phase = phase) - - def setThermalConductivity(self, lamb): - self.setParameters(1, 0, [lamb, 0.0]) - - def setDiffCoeff(self, species = "", A = 0.0, n = 0.0, E = 0.0): - k = self._phase.speciesIndex(species) - self.setParameters(0, k, [A, n, E]) diff --git a/interfaces/python/Cantera/SurfacePhase.py b/interfaces/python/Cantera/SurfacePhase.py deleted file mode 100644 index 7697dce81..000000000 --- a/interfaces/python/Cantera/SurfacePhase.py +++ /dev/null @@ -1,49 +0,0 @@ - -from ThermoPhase import ThermoPhase -from exceptions import CanteraError -from Cantera.num import asarray -import _cantera - -class SurfacePhase(ThermoPhase): - """A class for surface phases.""" - - def __init__(self, xml_phase=None, index=-1): - ThermoPhase.__init__(self, xml_phase=xml_phase, index=index) - - def setSiteDensity(self, n0): - """Set the site density.""" - _cantera.surf_setsitedensity(self._phase_id, n0) - - def siteDensity(self): - """Site density [kmol/m2]""" - return _cantera.surf_sitedensity(self._phase_id) - - def setCoverages(self, theta): - """Set the surface coverages to the values in array *theta*.""" - nt = len(theta) - if nt == self.nSpecies(): - _cantera.surf_setcoverages(self._phase_id, - asarray(theta,'d')) - else: - raise CanteraError('expected '+`self.nSpecies()`+ - ' coverage values, but got '+`nt`) - - def coverages(self): - """Return the array of surface coverages.""" - return _cantera.surf_getcoverages(self._phase_id) - - def setConcentrations(self, conc): - """Set the surface concentrations to the values in - array *conc*.""" - _cantera.surf_setconcentrations(self._phase_id, conc) - - def concentrations(self): - """Return the array of surface concentrations [kmol/m2].""" - return _cantera.surf_getconcentrations(self._phase_id) - - -class EdgePhase(SurfacePhase): - """A one-dimensonal edge.""" - - def __init__(self, xml_phase=None, index=-1): - SurfacePhase.__init__(self, xml_phase=xml_phase, index=index) diff --git a/interfaces/python/Cantera/ThermoPhase.py b/interfaces/python/Cantera/ThermoPhase.py deleted file mode 100644 index 098eba999..000000000 --- a/interfaces/python/Cantera/ThermoPhase.py +++ /dev/null @@ -1,340 +0,0 @@ -""" - This module implements class ThermoPhase, a class representing - thermodynamic phases. -""" -from Cantera.num import zeros -from Cantera.Phase import Phase - -import _cantera -import types - -class ThermoPhase(Phase): - """ - A phase with an equation of state. - - Class ThermoPhase may be used to represent the intensive - thermodynamic state of a phase of matter, which might be a gas, - liquid, or solid. Class ThermoPhase extends class Phase by - providing methods that require knowledge of the equation of state. - - Class ThermoPhase is not usually instantiated directly. It is used - as base class for classes :class:`~Cantera.Solution` and - :class:`~Cantera.Interface.Interface`. - """ - - # used in the 'equilibrate' method - _equilmap = {'TP':104,'TV':100,'HP':101,'SP':102,'SV':107,'UV':105, - 'PT':104,'VT':100,'PH':101,'PS':102,'VS':107,'VU':105} - - - def __init__(self, xml_phase=None, index=-1): - """ - :param xml_phase: - CTML node specifying the attributes of this phase - :param index: - optional. If positive, create only a Python wrapper for an existing - kernel object, instead of creating a new kernel object. The value - of *index* is the integer index number to reference the existing - kernel object. - """ - - self._phase_id = 0 - self._owner = 0 - self.idtag = "" - - if index >= 0: - # create a Python wrapper for an existing kernel - # ThermoPhase instance - self._phase_id = index - - elif xml_phase: - # create a new kernel instance from an XML specification - self._phase_id = _cantera.ThermoFromXML(xml_phase._xml_id) - self.idtag = xml_phase["id"] - self._owner = 1 - - else: - raise CanteraError('either xml_phase or index must be specified') - - - def __del__(self): - """Delete the object. If it is the owner of the kernel object, - this is also deleted.""" - if self._owner: - _cantera.thermo_delete(self._phase_id) - - def name(self): - """The name assigned to the phase. The default value is the name - attribute from the CTI file. But method setName can be used to - set the name to anything desired, e.g. 'gas at inlet' or 'exhaust' - """ - return self.idtag - - def setName(self, name): - """ Set the name attribute. This can be any string""" - self.idtag = name - - def refPressure(self): - """Reference pressure [Pa]. - All standard-state thermodynamic properties are for this pressure. - """ - return _cantera.thermo_refpressure(self._phase_id) - - def minTemp(self, sp=None): - """ Minimum temperature for which thermodynamic property fits - are valid. If a species is specified (by name or number), - then the minimum temperature is for only this - species. Otherwise it is the lowest temperature for which the - properties are valid for all species. """ - if not sp: - return _cantera.thermo_mintemp(self._phase_id, -1) - else: - return _cantera.thermo_mintemp(self._phase_id, - self.speciesIndex(sp)) - - def maxTemp(self, sp=None): - """ Maximum temperature for which thermodynamic property fits - are valid. If a species is specified (by name or number), - then the maximum temperature is for only this - species. Otherwise it is the highest temperature for which the - properties are valid for all species. """ - if not sp: - return _cantera.thermo_maxtemp(self._phase_id, -1) - else: - return _cantera.thermo_maxtemp(self._phase_id, - self.speciesIndex(sp)) - - def enthalpy_mole(self): - """ The molar enthalpy [J/kmol].""" - return _cantera.thermo_getfp(self._phase_id,1) - - def intEnergy_mole(self): - """ The molar internal energy [J/kmol].""" - return _cantera.thermo_getfp(self._phase_id,2) - - def entropy_mole(self): - """ The molar entropy [J/kmol/K].""" - return _cantera.thermo_getfp(self._phase_id,3) - - def gibbs_mole(self): - """ The molar Gibbs function [J/kmol].""" - return _cantera.thermo_getfp(self._phase_id,4) - - def cp_mole(self): - """ The molar heat capacity at constant pressure [J/kmol/K].""" - return _cantera.thermo_getfp(self._phase_id,5) - - def cv_mole(self): - """ The molar heat capacity at constant volume [J/kmol/K].""" - return _cantera.thermo_getfp(self._phase_id,6) - - def pressure(self): - """ The pressure [Pa].""" - return _cantera.thermo_getfp(self._phase_id,7) - - def electricPotential(self): - """Electric potential [V].""" - return _cantera.thermo_getfp(self._phase_id,25) - - def chemPotentials(self, species = []): - """Species chemical potentials. - - This method returns an array containing the species - chemical potentials [J/kmol]. The expressions used to - compute these depend on the model implemented by the - underlying kernel thermo manager.""" - mu = _cantera.thermo_getarray(self._phase_id,20) - return self.selectSpecies(mu, species) - - def elementPotentials(self, elements = []): - """Element potentials of the elements. - - This method returns an array containing the element potentials - [J/kmol]. The element potentials are only defined for - equilibrium states. This method first sets the composition to - a state of equilibrium holding T and P constant, then computes - the element potentials for this equilibrium state. """ - - lamb = _cantera.thermo_getarray(self._phase_id,21) - return self.selectElements(lamb, elements) - - def enthalpies_RT(self, species = []): - """Pure species non-dimensional reference state enthalpies. - - This method returns an array containing the pure-species - standard-state enthalpies divided by RT. For gaseous species, - these values are ideal gas enthalpies.""" - hrt = _cantera.thermo_getarray(self._phase_id,23) - return self.selectSpecies(hrt, species) - - def entropies_R(self, species = []): - """Pure species non-dimensional entropies. - - This method returns an array containing the pure-species - standard-state entropies divided by R. For gaseous species, - these values are ideal gas entropies.""" - sr = _cantera.thermo_getarray(self._phase_id,24) - return self.selectSpecies(sr, species) - - def gibbs_RT(self, species = []): - """Pure species non-dimensional Gibbs free energies. - - This method returns an array containing the pure-species - standard-state Gibbs free energies divided by R. - For gaseous species, these are ideal gas values.""" - grt = (_cantera.thermo_getarray(self._phase_id,23) - - _cantera.thermo_getarray(self._phase_id,24)) - return self.selectSpecies(grt, species) - - def cp_R(self, species = []): - """Pure species non-dimensional heat capacities - at constant pressure. - - This method returns an array containing the pure-species - standard-state heat capacities divided by R. For gaseous - species, these values are ideal gas heat capacities.""" - cpr = _cantera.thermo_getarray(self._phase_id,25) - return self.selectSpecies(cpr, species) - - - def setPressure(self, p): - """Set the pressure [Pa].""" - _cantera.thermo_setfp(self._phase_id,1,p,0.0) - - def enthalpy_mass(self): - """Specific enthalpy [J/kg].""" - return _cantera.thermo_getfp(self._phase_id,8) - - def intEnergy_mass(self): - """Specific internal energy [J/kg].""" - return _cantera.thermo_getfp(self._phase_id,9) - - def entropy_mass(self): - """Specific entropy [J/kg/K].""" - return _cantera.thermo_getfp(self._phase_id,10) - - def gibbs_mass(self): - """Specific Gibbs free energy [J/kg].""" - return _cantera.thermo_getfp(self._phase_id,11) - - def cp_mass(self): - """Specific heat at constant pressure [J/kg/K].""" - return _cantera.thermo_getfp(self._phase_id,12) - - def cv_mass(self): - """Specific heat at constant volume [J/kg/K].""" - return _cantera.thermo_getfp(self._phase_id,13) - - def setState_TPX(self, t, p, x): - """Set the temperature [K], pressure [Pa], and - mole fractions.""" - self.setTemperature(t) - self.setMoleFractions(x) - self.setPressure(p) - - def setState_TPY(self, t, p, y): - """Set the temperature [K], pressure [Pa], and - mass fractions.""" - self.setTemperature(t) - self.setMassFractions(y) - self.setPressure(p) - - def setState_TP(self, t, p): - """Set the temperature [K] and pressure [Pa].""" - self.setTemperature(t) - self.setPressure(p) - - def setState_PX(self, p, x): - """Set the pressure [Pa], and mole fractions.""" - self.setMoleFractions(x) - self.setPressure(p) - - def setState_PY(self, p, y): - """Set the pressure [Pa], and mass fractions.""" - self.setMassFractions(y) - self.setPressure(p) - - def setState_HP(self, h, p): - """Set the state by specifying the specific enthalpy and - the pressure.""" - _cantera.thermo_setfp(self._phase_id, 2, h, p) - - def setState_UV(self, u, v): - """Set the state by specifying the specific internal - energy and the specific volume.""" - _cantera.thermo_setfp(self._phase_id, 3, u, v) - - def setState_SV(self, s, v): - """Set the state by specifying the specific entropy - and the specific volume.""" - _cantera.thermo_setfp(self._phase_id, 4, s, v) - - def setState_SP(self, s, p): - """Set the state by specifying the specific entropy - energy and the pressure.""" - _cantera.thermo_setfp(self._phase_id, 5, s, p) - - def setElectricPotential(self, v): - """Set the electric potential.""" - _cantera.thermo_setfp(self._phase_id, 6, v, 0); - - def equilibrate(self, XY, solver = -1, rtol = 1.0e-9, - maxsteps = 1000, maxiter = 100, loglevel = 0): - """ - Set to a state of chemical equilibrium holding property pair - *XY* constant. - - :param XY: - A two-letter string, which must be one of the set:: - - ['TP','TV','HP','SP','SV','UV','PT','VT','PH','PS','VS','VU'] - - If H, U, S, or V is specified, the value must be the specific - value (per unit mass) - :param solver: - Specifies the equilibrium solver to use. If solver = 0, a fast - solver using the element potential method will be used. If - solver > 0, a slower but more robust Gibbs minimization solver - will be used. If solver < 0 or unspecified, the fast solver will - be tried first, then if it fails the other will be tried. - :param rtol: - the relative error tolerance. - :param maxsteps: - maximum number of steps in composition to take to find a converged - solution. - :param maxiter: - For the Gibbs minimization solver only, this specifies the number - of 'outer' iterations on T or P when some property pair other than - TP is specified. - :param loglevel: - Set to a value > 0 to write diagnostic output to a file in HTML - format. Larger values generate more detailed information. The file - will be named ``equilibrate_log.html.`` Subsequent files will be - named ``equilibrate_log1.html``, etc., so that log files are - not overwritten. - """ - _cantera.thermo_equil(self._phase_id, XY, solver, - rtol, maxsteps, maxiter, loglevel) - - def saveState(self): - """Return an array with state information that can later be - used to restore the state.""" - state = zeros(self.nSpecies()+2,'d') - state[0] = self.temperature() - state[1] = self.density() - state[2:] = self.massFractions() - return state - - def restoreState(self, s): - """Restore the state to that stored in array s.""" - self.setState_TRY(s[0], s[1], s[2:]) - - def thermophase(self): - """Return the integer index that is used to - reference the kernel object. For internal use.""" - return self._phase_id - - def thermo_hndl(self): - """Return the integer index that is used to - reference the kernel object. For internal use.""" - return self._phase_id diff --git a/interfaces/python/Cantera/Transport.py b/interfaces/python/Cantera/Transport.py deleted file mode 100755 index d00128099..000000000 --- a/interfaces/python/Cantera/Transport.py +++ /dev/null @@ -1,178 +0,0 @@ -""" Cantera provides a set of 'transport manager' classes that manage -the computation of transport properties. Every object representing a -phase of matter for which transport properties are needed has a -transport manager assigned to it. The transport manager has only one -job: to compute the values of the transport properties of its assigned -phase. - -A transport manager may do things not apparent to the user in order to -improve the speed of transport property evaluation. For example, it -may cache intermediate results that depend only on temperature, so -that if it happens to be called again at the same temperature (a -common occurrence) it can skip over computing the stored -temperature-dependent intermediate properties. This is why we use the -term 'manager' rather than 'calculator.' - -In the Cantera kernel, each different transport model is implemented -by a different class derived from the base class Transport. A -highly simplified class structure is used in the Python interface -- -there is only one class. """ - -import _cantera -from Cantera.num import asarray -import exceptions - -class Transport: - """Transport properties. - - This class provides the Python interface to the family of - transport manager classes in the Cantera C++ kernel. A transport - manager has one job: to compute transport properties of a phase of - matter assigned to it. The phase is represented by an object - belonging to a class derived from ThermoPhase. - - In the C++ kernel, a transport manager implements a single - transport model, and is an instance of a subclass of the base - class ``Transport``. The structure in Python is a little - different. A single class ``Transport`` represents any kernel-level - transport manager. In addition, multiple kernel-kevel transport - managers may be installed in one Python transport manager, - although only one is active at any one time. This feature allows - switching between transport models.""" - - def __init__(self, xml_phase=None, - phase=None, model = "", loglevel=0): - """Create a transport property manager. - - :param xml_phase: - XML phase element - :param phase: - :class:`.ThermoPhase` instance representing the phase that the - transport properties are for - :param model: - String specifying transport model. If omitted or set to ``Default``, - the model will be read from the input file. - :param loglevel: - controls the amount of diagnostic output - """ - - # if the transport model is not specified, look for attribute - # 'model' of the XML 'transport' element - if model == "" or model == "Default" or model == "default": - try: - self.model = xml_phase.child('transport')['model'] - except: - self.model = "" - else: - self.model = model - - self.__tr_id = 0 - self.__tr_id = _cantera.Transport(self.model, - phase._phase_id, loglevel) - self.trnsp = phase.nSpecies() - self._phase_id = phase._phase_id - - # dictionary holding all installed transport managers - self._models = {} - self._models[self.model] = self.__tr_id - - def __del__(self): - """Delete all installed transport models.""" - if hasattr(self,'_models'): - for m in self._models.keys(): - try: - _cantera.tran_delete(self._models[m]) - except: - pass - - def addTransportModel(self, model, loglevel=1): - """Add a new transport model. Note that if *model* is the - name of an already-installed transport model, the new - transport manager will take the place of the old one, which - will no longer be accessible. This method does not change the - active model.""" - new_id = _cantera.Transport(model, - self._phase_id, loglevel) - self._models[model] = new_id - - - def switchTransportModel(self, model): - """Switch to a different transport model.""" - if self._models.has_key(model): - self.__tr_id = self._models[model] - self.model = model - else: - raise CanteraError("Transport model "+model+" not defined. Use " - +"method addTransportModel first.") - - def desc(self): - """A short description of the active model.""" - if self.model == 'Multi': - return 'Multicomponent' - elif self.model == 'Mix': - return 'Mixture-averaged' - else: - return self.model - - def transport_id(self): - """For internal use.""" - return self.__tr_id - - def transport_hndl(self): - """For internal use.""" - return self.__tr_id - - def viscosity(self): - "Viscosity [Pa-s].""" - return _cantera.tran_viscosity(self.__tr_id) - - def electricalConductivity(self): - """electrical conductivity. [S/m].""" - return _cantera.tran_electricalConductivity(self.__tr_id) - - def thermalConductivity(self): - """Thermal conductivity. [W/m/K].""" - return _cantera.tran_thermalConductivity(self.__tr_id) - - def thermalDiffCoeffs(self): - """Return a one-dimensional array of the species thermal diffusion - coefficients. Not implemented in all transport models.""" - return _cantera.tran_thermalDiffCoeffs(self.__tr_id, - self.trnsp) - - def binaryDiffCoeffs(self): - """Two-dimensional array of species binary diffusion coefficients.""" - return _cantera.tran_binaryDiffCoeffs(self.__tr_id, - self.trnsp) - - def diffusionCoeffs(self): - """Species diffusion coefficients. (m^2/s).""" - return self.mixDiffCoeffs() - - - def mixDiffCoeffs(self): - """Mixture-averaged diffusion coefficients.""" - return _cantera.tran_mixDiffCoeffs(self.__tr_id, - self.trnsp) - - def multiDiffCoeffs(self): - """Two-dimensional array of species multicomponent diffusion - coefficients. Not implemented in all transport managers.""" - return _cantera.tran_multiDiffCoeffs(self.__tr_id, - self.trnsp) - - def setParameters(self, type, k, params): - """Set model-specific parameters.""" - return _cantera.tran_setParameters(self.__tr_id, - type, k, asarray(params)) - - - def molarFluxes(self, state1, state2, delta): - return _cantera.tran_getMolarFluxes(self.__tr_id, self.trnsp, - asarray(state1), asarray(state2), - delta) - - def massFluxes(self, state1, state2, delta): - return _cantera.tran_getMassFluxes(self.__tr_id, self.trnsp, - asarray(state1), asarray(state2), - delta) diff --git a/interfaces/python/Cantera/XML.py b/interfaces/python/Cantera/XML.py deleted file mode 100644 index 0addb9ada..000000000 --- a/interfaces/python/Cantera/XML.py +++ /dev/null @@ -1,166 +0,0 @@ -""" -This module provides the Python interface to C++ class XML_Node. -""" - -import _cantera -import types -import tempfile -import string -import exceptions - -class XML_Node: - """A node in an XML tree.""" - def __init__(self, name="--", src="", wrap=0, root=None, preprocess=0, debug=0): - """ - Return an instance representing a node in an XML tree. - - If 'src' is specified, then the XML tree found in file 'src' is - constructed, and this node forms the root of the tree. The XML tree - is saved, and a second call with the same value for 'src' will use - the XML tree already read in, instead of reading it in again. - - If 'wrap' is greater than zero, then only a Python wrapper is - created - no new kernel object results. - """ - self._xml_id = 0 - self.wrap = wrap - - # create a wrapper for an existing kernel object - if wrap > 0: - self._xml_id = wrap - - # create an XML tree by parsing a file, and possibly - # preprocessing it first - elif src: - self._xml_id = _cantera.xml_get_XML_File(src, debug) - self.wrap = 1 # disable deleting - - # create a new empty node - else: - self._xml_id = _cantera.xml_new(name) - - def __del__(self): - """Delete the node. Does nothing if this node is only a wrapper.""" - if not self.wrap: - _cantera.xml_del(self._xml_id) - - def tag(self): - return _cantera.xml_tag(self._xml_id) - - def id(self): - """Return the id attribute if one exists, or else the empty string.""" - try: - return self['id'] - except: - return '' - - def nChildren(self): - """Number of child elements.""" - return _cantera.xml_nChildren(self._xml_id) - - def children(self,tag=""): - """Return a list of all child elements, or just those with a specified - tag name. - """ - nch = self.nChildren() - children = [] - for n in range(nch): - m = _cantera.xml_childbynumber(self._xml_id, n) - ch = XML_Node(wrap = m) - if (tag == "" or ch.tag() == tag): - children.append(ch) - return children - - def removeChild(self, child): - """Remove a child and all its descendants.""" - _cantera.xml_removeChild(self._xml_id, child._xml_id) - - def addChild(self, name, value=""): - """Add a child with tag 'name', and set its value if the value - parameter is supplied.""" - if type(value) <> types.StringType: - v = `value` - else: - v = value - m = _cantera.xml_addChild(self._xml_id, name, v) - return XML_Node(wrap = m) - - def hasAttrib(self, key): - x = self.attrib(key) - if x: return 1 - else: return 0 - - def attrib(self, key): - """Return attribute 'key', or the empty string if this attribute - does not exist.""" - try: - return _cantera.xml_attrib(self._xml_id, key) - except: - return '' - - def addAttrib(self, key, value): - """Add attribute 'key' with value 'value'.""" - _cantera.xml_addAttrib(self._xml_id, key, value) - - def addComment(self, comment): - """Add a comment.""" - _cantera.xml_addComment(self._xml_id, comment) - - def value(self, loc=""): - """Return the value of this node, or, if - the loc argument is supplied, of the node with relative - address 'loc'.""" - if loc: - node = self.child(loc) - return node.value() - else: - return _cantera.xml_value(self._xml_id) - - def child(self, loc="", id="", name=""): - if loc: - m = _cantera.xml_child(self._xml_id, loc) - elif id: - m = _cantera.xml_findID(self._xml_id, id) - elif name: - m = _cantera.xml_findByName(self._xml_id, name) - - ch = XML_Node(wrap=m) - return ch - - def __getitem__(self, key): - """Get an attribute using the syntax node[key]""" - return self.attrib(key) - - def __setitem__(self, key, value): - """Set a new attribute using the syntax node[key] = value.""" - return self.addAttrib(key, value) - - def __int__(self): - """Conversion to integer.""" - return self._xml_id - - def __call__(self, loc=''): - """Get the value using the syntax node(loc).""" - return self.value(loc) - - def write(self, file): - _cantera.xml_write(self._xml_id, file) - - def __repr__(self): - tmp = tempfile.mktemp('.xml') - self.write(tmp) - f = open(tmp) - lines = f.readlines() - f.close() - s = '' - for line in lines: - s += line - return s - -def clear_XML(): - _cantera.xml_clear() - - -def getFloatArray(node, convert_units=0): - sz = int(node['size']) - return _cantera.ctml_getFloatArray(node._xml_id, convert_units, sz) diff --git a/interfaces/python/Cantera/__init__.py b/interfaces/python/Cantera/__init__.py deleted file mode 100755 index cf499e42c..000000000 --- a/interfaces/python/Cantera/__init__.py +++ /dev/null @@ -1,102 +0,0 @@ -""" - Cantera provides capabilities for simulating problems involving - chemical kinetics and transport processes. -""" - -import types -import _cantera -from num import * -from constants import * -from exceptions import * -from gases import * -from set import set -from importFromFile import * - -import os as _os -import sys as _sys - -__version__ = _cantera.ct_get_version() - -import warnings -warnings.warn( - "\nThis version of the Cantera Python module is deprecated and will not be\n" - "available in Cantera 2.2 or later. For details on the new module, see\n" - "http://cantera.github.io/dev-docs/sphinx/html/cython/index.html\n", - stacklevel=2) - -if not os.getenv('PYTHON_CMD'): - # Setting PYTHON_CMD here avoids issues with .cti -> .xml conversions - # in cases where the python interpreter isn't in the system path. - os.environ['PYTHON_CMD'] = _sys.executable - -def writeCSV(f, lst): - """ - Write list items to file *f* in - comma-separated-value format. Strings will be written as-is, and - other types of objects will be converted to strings and then - written. Each call to writeCSV writes one line of the file. - """ - for i,item in enumerate(lst): - if type(item) == types.StringType: - f.write(item) - else: - f.write(repr(item)) - if i != len(lst)-1: - f.write(',') - - f.write('\n') - - -def table(keys, values): - """Create a map with the keys and values specified.""" - x = {} - pairs = map(None, keys, values) - for p in pairs: - k, v = p - x[k] = v - return x - -def getCanteraError(): - """Return the Cantera error message, if any.""" - return _cantera.get_Cantera_Error() - -def refCount(a): - """Return the reference count for an object.""" - return _cantera.ct_refcnt(a) - -def addDirectory(dir): - """Add a directory to search for Cantera data files.""" - return _cantera.ct_addDirectory(dir) - -def writeLogFile(file): - return _cantera.ct_writelogfile(file) - - -def reset(): - """Release all cached Cantera data. Equivalent to - starting a fresh session.""" - _cantera.ct_appdelete() - -def fix_docs(cls): - """ - Inherit method docstrings from parent class if none is specified on the - child. Usable as a decorator in Python >= 2.6. - """ - for name, func in vars(cls).items(): - if not func.__doc__: - for parent in cls.__bases__: - parfunc = getattr(parent, name) - if parfunc and getattr(parfunc, '__doc__', None): - func.__doc__ = parfunc.__doc__ - break - return cls - - -# workaround for case problems in CVS repository file Mixture.py. On some -# systems it appears as mixture.py, and on others as Mixture.py -try: - from Mixture import Mixture -except: - from mixture import Mixture - -from num import * diff --git a/interfaces/python/Cantera/ck2cti.py b/interfaces/python/Cantera/ck2cti.py deleted file mode 100644 index 35b220102..000000000 --- a/interfaces/python/Cantera/ck2cti.py +++ /dev/null @@ -1,33 +0,0 @@ -import _cantera - -""" -Convert a Chemkin-format input file to CTI format. -Parameters: - -infile - name of the Chemkin-format input file. - -thermodb - Thermodynamic database. This may be a standard - Chemkin-format thermo database, or may be any - Chemkin-format input file containing a THERMO section. - -trandb - Transport database. File containing species transport - parameters in Chemkin format. If this argument is omitted, - the CTI file will not contain transport property information. - -idtag - ID tag. Used to identify the ideal_gas entry in the CTI file. Optional. - -debug - If set to 1, extra debugging output will be written. This - should only be used if ck2cti fails, in order to view - intermediate output of the parser. Default: off (0). - -validate - If set to 1, the mechanism will be checked for errors. This - is recommended, but for very large mechanisms may slow down - the conversion process. Default: on (1). - -The translated file is written to the standard output. -""" - -def ck2cti(infile = "chem.inp", thermodb = "", trandb - = "", idtag = "", debug = 0, validate = 1): - _cantera.ct_ck2cti(infile, - thermodb, trandb, idtag, debug, validate) diff --git a/interfaces/python/Cantera/constants.py b/interfaces/python/Cantera/constants.py deleted file mode 100755 index 0ae67d7a2..000000000 --- a/interfaces/python/Cantera/constants.py +++ /dev/null @@ -1,49 +0,0 @@ -""" -Physical Constants - -These values are the same as those in the C++ header file ct_defs.h in -the Cantera kernel. -""" - -import math - -#: One atmosphere in Pascals -OneAtm = 101325.0 - -#: The ideal gas constant in J/kmo-K -GasConstant = 8314.4621 - -#: Avogadro's Number, /kmol -Avogadro = 6.02214129e26 - -#: The ideal gas constant in cal/mol-K -GasConst_cal_mol_K = GasConstant / 4184.0 - -#: Boltzmann-s constant -Boltzmann = GasConstant / Avogadro - -#: The Stefan-Boltzmann constant, W/m^2K^4 -StefanBoltz = 5.670373e-8 - -#: The charge on an electron (C) -ElectronCharge = 1.602176565e-19 - -#: The mass of an electron (kg) -ElectronMass = 9.10938291e-31 - -Pi = math.pi - -#: Faraday's constant, C/kmol -Faraday = ElectronCharge * Avogadro - -#: Planck's constant (J/s) -Planck = 6.62607009e-34 - -#: Speed of Light (m/s). -lightSpeed = 299792458.0 - -#: Permeability of free space :math:`\mu_0` in N/A^2. -permeability_0 = 4.0e-7*Pi ## N/A^2 - -#: Permittivity of free space -epsilon_0 = 1.0 / (lightSpeed*lightSpeed*permeability_0) ## Farads/m = C^2/N/m^2 diff --git a/interfaces/python/Cantera/elements.py b/interfaces/python/Cantera/elements.py deleted file mode 100755 index 219e1f202..000000000 --- a/interfaces/python/Cantera/elements.py +++ /dev/null @@ -1,24 +0,0 @@ -""" -Atomic elements. - -""" - -def elementMoles(s, element): - """Number of moles of an element in one mole of a solution. - - s -- an object representing a solution. - element -- the symbol for an element in 's'. - """ - # see if 'element' corresponds to a symbol for one of the elements - # in s. If it does not, return zero moles. - try: - m = s.elementIndex(element) - if m < 0.0: return 0.0 - except: - return 0.0 - - x = s.moleFractions() - moles = 0.0 - for k in range(s.nSpecies()): - moles += x[k]*s.nAtoms(k,m) - return moles diff --git a/interfaces/python/Cantera/excel.py b/interfaces/python/Cantera/excel.py deleted file mode 100755 index 1333191f6..000000000 --- a/interfaces/python/Cantera/excel.py +++ /dev/null @@ -1,28 +0,0 @@ -"""EXCEL CSV file utilities.""" - -def write_CSV_data(fname, names, npts, nvar, append, data): - """ - Write CSV data that can be imported into Excel - - fname -- file name - names -- sequence of variable names - npts -- number of data points - nvar -- number of variables - append -- if > 0, append to plot file, otherwise overwrite - data -- object to generate plot data. This object must have a - method 'value', defined so that data.value(j,n) returns - the value of variable n at point j. - """ - - if append > 0: - f = open(fname,'a') - else: - f = open(fname,'w') - for nm in names: - f.write(nm+',') - f.write('\n') - for j in range(npts): - for n in range(nvar): - f.write('%10.4e, ' % data.value(j,n)) - f.write('\n') - f.close() diff --git a/interfaces/python/Cantera/exceptions.py b/interfaces/python/Cantera/exceptions.py deleted file mode 100755 index 64eeab438..000000000 --- a/interfaces/python/Cantera/exceptions.py +++ /dev/null @@ -1,26 +0,0 @@ -""" -Cantera exceptions -""" - -import _cantera - -def getCanteraError(): - """ - Get an error message generated when Cantera throws an exception. - """ - return _cantera.get_Cantera_Error() - -class CanteraError(Exception): - def __init__(self, msg = ""): - if msg == "": - msg = _cantera.get_Cantera_Error() - self.msg = msg - def __str__(self): - print '\n\n\n####################### CANTERA ERROR ######################\n' - print ' ',self.msg - print '\n##############################################################\n' - - -class OptionError(CanteraError): - def __init__(self, msg): - self.msg = 'Unknown option: '+msg diff --git a/interfaces/python/Cantera/gases.py b/interfaces/python/Cantera/gases.py deleted file mode 100755 index f29962aa0..000000000 --- a/interfaces/python/Cantera/gases.py +++ /dev/null @@ -1,47 +0,0 @@ -"""Gas mixtures. - -These functions all return instances of class Solution that represent -gas mixtures. - -""" -# for pydoc -import solution, constants - -from constants import * -from Cantera.solution import Solution - -#import _cantera -import os - -def IdealGasMix(src="", id = "", loglevel = 0): - """Return a :class:`.Solution` object representing an ideal gas mixture. - - :param src: - input file - :param id: - XML id tag for phase - """ - return Solution(src=src,id=id,loglevel=loglevel) - - -def GRI30(transport = ""): - """Return a :class:`.Solution` instance implementing reaction mechanism - GRI-Mech 3.0.""" - if transport == "": - return Solution(src="gri30.cti", id="gri30") - elif transport == "Mix": - return Solution(src="gri30.cti", id="gri30_mix") - elif transport == "Multi": - return Solution(src="gri30.cti", id="gri30_multi") - - -def Air(): - """Return a :class:`.Solution` instance implementing the O/N/Ar portion of - reaction mechanism GRI-Mech 3.0. The initial composition is set to - that of air""" - return Solution(src="air.cti", id="air") - - -def Argon(): - """Return a :class:`.Solution` instance representing pure argon.""" - return Solution(src="argon.cti", id="argon") diff --git a/interfaces/python/Cantera/importFromFile.py b/interfaces/python/Cantera/importFromFile.py deleted file mode 100755 index c42e411d1..000000000 --- a/interfaces/python/Cantera/importFromFile.py +++ /dev/null @@ -1,62 +0,0 @@ -"""Functions to import phase and interface definitions from CTI or -CTML files. This module is imported when the Cantera package is -imported, and therfore does not need to be explicitly imported in -application programs.""" - -import solution -import Interface -import Edge -import XML - -def importPhase(file, name = '', loglevel = 0, debug = 0): - """Import one phase from an input file. If 'name' is specified, the - phase definition with this name will be imported, otherwise the first - phase definition in the file will be imported. If 'loglevel' is set to - a positive integer, additional information will be printed or written - to log files about the details of the object constructed. - """ - return importPhases(file, [name], loglevel, debug)[0] - -def importPhases(file, names = [], loglevel = 0, debug = 0): - """Import multiple phases from one file. The phase names should be - entered as a list of strings. See: importPhase """ - s = [] - for nm in names: - s.append(solution.Solution(src=file,id=nm,loglevel=loglevel,debug=debug)) - return s - -def importInterface(file, name = '', phases = []): - """Import an interface definition from input file 'file', and return - an instance of class Interface implementing this definition. If 'name' - is specified, the definition by this name will be imported; otherwise, the - first interface definition in the file will be imported. - - The 'phases' argument is a list of objects representing the other phases - that participate in the interfacial reactions, for example an object - representing a gas phase or a solid. - - >>> gas1, cryst1 = importPhases('diamond.cti', ['gas', 'solid']) - >>> diamond_surf = importInterface('diamond.cti', [gas1, cryst1]) - - Note the difference between the lists in the argument lists of these - two functions. In importPhases, a list of name strings is entered, - which are used to identify the appropriate definitions in the input - file to build the objects. In importInterface, the list is of the - objects that were built by importPhases. The reason these objects must be - given as inputs is that these objects will be queried when phase - properties (temperature, pressure, composition, - electric potential) are needed to compute the reaction rates of progress. - """ - if name: - src = file+'#'+name - else: - src = file - return Interface.Interface(src = src, phases = phases) - - -def importEdge(file, name = '', surfaces = []): - if name: - src = file+'#'+name - else: - src = file - return Edge.Edge(src = src, surfaces = surfaces) diff --git a/interfaces/python/Cantera/interp.py b/interfaces/python/Cantera/interp.py deleted file mode 100755 index d9ac3137b..000000000 --- a/interfaces/python/Cantera/interp.py +++ /dev/null @@ -1,64 +0,0 @@ - -def interp(z0, z, f): - """ - Linear interpolation. - - Sequences z and f must be of the same length, - and the entries in z must be monotonically increasing. - - Example: - >>> z = [0.0, 0.2, 0.5, 1.2, 2.1] - >>> f = [3.0, 2.0, 1.0, 0.0, -1.0] - >>>print interp(-2, z, f), interp(0.5, z, f), interp(6, z, f) - 3.0 7.0 -9.0 - """ - - n = len(z) - - # if z0 is outside the range of z, then return the endpoint value, - # instead of extrapolating. - if z0 <= z[0]: - return f[0] - elif z0 > z[-1]: - return f[-1] - - for i in range(1,n): - if z0 <= z[i]: - return f[i-1] + (f[i] - f[i-1])*(z0 - z[i-1])/(z[i] - z[i-1]) - - # if this statement is reached, then there is an error. - raise 'interpolation error!' - - -def quadInterp(z0, z, f): - - n = len(z) - - # if z0 is outside the range of z, then return the endpoint value, - # instead of extrapolating. - if z0 <= z[0]: - return f[0] - elif z0 > z[-1]: - return f[-1] - - for i in range(1,n): - if z0 <= z[i]: - j = max(2,i) - dx21 = z[j-1] - z[j-2] - dx32 = z[j] - z[j-1] - dx31 = dx21 + dx32 - dy32 = f[j] - f[j-1] - dy21 = f[j-1] - f[j-2] - a = (dx21*dy32 - dy21*dx32)/(dx21*dx31*dx32) - return a*(z0 - z[j-2])*(z0 - z[j-1]) + ( - (dy21/dx21)*(z0 - z[j-1]) + f[j-1]) - - # if this statement is reached, then there is an error. - raise 'interpolation error!' - -## if __name__ == '__main__': -## z = [0.0, 0.2, 0.5, 1.2, 2.1] -## f = [3.0, 5.0, 11.0, 0.0, -9.0] - -## print interp(-2, z, f), interp(0.3, z, f), interp(6, z, f) -## print quadInterp(-2, z, f), quadInterp(0.3, z, f), quadInterp(6, z, f) diff --git a/interfaces/python/Cantera/liquidvapor.py b/interfaces/python/Cantera/liquidvapor.py deleted file mode 100644 index e91d7dc67..000000000 --- a/interfaces/python/Cantera/liquidvapor.py +++ /dev/null @@ -1,126 +0,0 @@ -"""Fluids with complete liquid/vapor equations of state.. - -These functions are defined for convenience only. They simply call -function 'importPhase' to import the phase definition from file -'liquidvapor.cti' """ - -from importFromFile import importPhase - -import os - -from constants import * -from ThermoPhase import ThermoPhase -from set import setByName -import XML -import _cantera - - -class PureFluid(ThermoPhase): - """ - A class for chemically-reacting solutions. - - Instances can be created to represent any type of solution -- a - mixture of gases, a liquid solution, or a solid solution, for - example. - - """ - - def __init__(self, src="", id=""): - - self.ckin = 0 - self._owner = 0 - self.verbose = 1 - fname = os.path.basename(src) - ff = os.path.splitext(fname) - - if src: - root = XML.XML_Node(name = 'doc', src = src, preprocess = 1) - - if id: - s = root.child(id = id) - - else: - s = root.child(name = "phase") - - self._name = s['id'] - - # initialize the equation of state - ThermoPhase.__init__(self, xml_phase=s) - - - def __del__(self): - ThermoPhase.__del__(self) - - def __repr__(self): - return _cantera.phase_report(self._phase_id, self.verbose) - - def name(self): - return self._name - - def set(self, **options): - """Set various properties. - T --- temperature [K] - P --- pressure [Pa] - Rho --- density [kg/m3] - V --- specific volume [m3/kg] - H --- specific enthalpy [J/kg] - U --- specific internal energy [J/kg] - S --- specific entropy [J/kg/K] - X --- mole fractions (string or array) - Y --- mass fractions (string or array) - Vapor --- saturated vapor fraction - Liquid --- saturated liquid fraction - """ - setByName(self, options) - - def critTemperature(self): - """Critical temperature [K].""" - return _cantera.thermo_getfp(self._phase_id,50) - - def critPressure(self): - """Critical pressure [Pa].""" - return _cantera.thermo_getfp(self._phase_id,51) - - def critDensity(self): - """Critical density [kg/m3].""" - return _cantera.thermo_getfp(self._phase_id,52) - - def vaporFraction(self): - """Vapor fraction.""" - return _cantera.thermo_getfp(self._phase_id,53) - - def setState_Psat(self, p, vaporFraction): - """Set the state of a saturated liquid/vapor mixture by - specifying the pressure and vapor fraction.""" - _cantera.thermo_setfp(self._phase_id,8, p, vaporFraction) - - def setState_Tsat(self, t, vaporFraction): - """Set the state of a saturated liquid/vapor mixture by - specifying the temperature and vapor fraction.""" - _cantera.thermo_setfp(self._phase_id,7, t, vaporFraction) - - - -def Water(): - return PureFluid('liquidvapor.cti','water') - -def Nitrogen(): - return PureFluid('liquidvapor.cti','nitrogen') - -def Methane(): - return PureFluid('liquidvapor.cti','methane') - -def Hydrogen(): - return PureFluid('liquidvapor.cti','hydrogen') - -def Oxygen(): - return PureFluid('liquidvapor.cti','oxygen') - -def HFC134a(): - return PureFluid('liquidvapor.cti','hfc134a') - -def CarbonDioxide(): - return PureFluid('liquidvapor.cti','carbondioxide') - -def Heptane(): - return PureFluid('liquidvapor.cti','heptane') diff --git a/interfaces/python/Cantera/mixture.py b/interfaces/python/Cantera/mixture.py deleted file mode 100644 index ecb43dd83..000000000 --- a/interfaces/python/Cantera/mixture.py +++ /dev/null @@ -1,406 +0,0 @@ -""" -Multiphase mixtures. -""" - -import _cantera -import types -from Cantera.num import zeros, array, asarray -from exceptions import CanteraError -from Cantera import writeLogFile - -class Mixture: - """ - Multiphase mixtures. Class Mixture represents - mixtures of one or more phases of matter. To construct a mixture, - supply a list of phases to the constructor, each paired with the - number of moles for that phase: - - >>> gas = importPhase('gas.cti') - >>> gas.speciesNames() - ['H2', 'H', 'O2', 'O', 'OH'] - >>> graphite = importPhase('graphite.cti') - >>> graphite.speciesNames() - ['C(g)'] - >>> mix = Mixture([(gas, 1.0), (graphite, 0.1)]) - >>> mix.speciesNames() - ['H2', 'H', 'O2', 'O', 'OH', 'C(g)'] - - Note that the objects representing each phase compute only the - intensive state of the phase -- they do not store any information - on the amount of this phase. Mixture objects, on the other hand, represent - the full extensive state. - - Mixture objects are 'lightweight' in the sense that they do not - store parameters needed to compute thermodynamic or kinetic - properties of the phases. These are contained in the - ('heavyweight') phase objects. Multiple mixture objects may be - constructed using the same set of phase objects. Each one stores - its own state information locally, and synchronizes the phases - objects whenever it requires phase properties. - - """ - - def __init__(self, phases=[]): - self.__mixid = _cantera.mix_new() - self._spnames = [] - self._phases = [] - if phases: - for p in phases: - try: - ph = p[0] - moles = p[1] - except: - ph = p - if p == phases[0]: - moles = 1 - else: - moles = 0 - self._addPhase(ph, moles) - self._phases.append(ph) - _cantera.mix_init(self.__mixid) - self.setTemperature(self._phases[0].temperature()) - self.setPressure(self._phases[0].pressure()) - - def __del__(self): - """Delete the Mixture instance. The phase objects are not deleted.""" - _cantera.mix_del(self.__mixid) - - def __str__(self): - s = '' - for p in range(len(self._phases)): - s += '\n******************* Phase '+self._phases[p].name()+' ******************************\n' - s += '\n Moles: '+`self.phaseMoles(p)`+'\n' - s += self._phases[p].__repr__()+'\n\n' - return s - - def _addPhase(self, phase = None, moles = 0.0): - """Add a phase to the mixture.""" - for k in range(phase.nSpecies()): - self._spnames.append(phase.speciesName(k)) - _cantera.mix_addPhase(self.__mixid, phase.thermo_hndl(), moles) - - def nPhases(self): - """Total number of phases defined for the mixture.""" - return len(self._phases) - - def phase(self, n): - """Return the object representing the nth phase in the mixture.""" - return self._phases[n] - - def phaseName(self, n): - """Name of phase *n*.""" - return self._phases[n].name() - - def phaseNames(self): - """Names of all phases in the order added.""" - np = self.nPhases() - nm = [] - for n in range(np): - nm.append(self.phaseName(n)) - return nm - - def phaseIndex(self, phase): - """Index of phase with name *phase*""" - np = self.nPhases() - if type(phase) <> types.StringType: - return phase - for n in range(np): - if self.phaseName(n) == phase: - return n - return -1 - - def nElements(self): - """Total number of elements present in the mixture.""" - return _cantera.mix_nElements(self.__mixid) - - def elementIndex(self, element): - """Index of element with name 'element'. - - >>> mix.elementIndex('H') - 2 - """ - if type(element) == types.StringType: - return _cantera.mix_elementIndex(self.__mixid, element) - else: - return element - - def nSpecies(self): - """Total number of species present in the mixture. This is the - sum of the numbers of species in each phase.""" - return _cantera.mix_nSpecies(self.__mixid) - - def speciesName(self, k): - """Name of the species with index *k*. Note that index numbers - are assigned in order as phases are added.""" - return self._spnames[k] - - def speciesNames(self): - n = self.nSpecies() - s = [] - for k in range(n): - s.append(self.speciesName(k)) - return s - - def speciesIndex(self, species): - """Index of species with name *species*. If *species* is not a string, - then it is simply returned.""" - if type(species) == types.StringType: - return self._spnames.index(species) - else: - return species - - def nAtoms(self, k, m): - """Number of atoms of element *m* in species *k*. Both the species and - the element may be referenced either by name or by index number. - - >>> n = mix.nAtoms('CH4','H') - 4.0 - - """ - kk = self.speciesIndex(k) - mm = self.elementIndex(m) - return _cantera.mix_nAtoms(self.__mixid, kk, mm) - - def setTemperature(self, t): - """Set the temperature [K]. The temperatures of all phases are - set to this value, holding the pressure fixed.""" - return _cantera.mix_setTemperature(self.__mixid, t) - - def temperature(self): - """The temperature [K].""" - return _cantera.mix_temperature(self.__mixid) - - def minTemp(self): - """The minimum temperature for which all species in - multi-species solutions have valid thermo data. Stoichiometric - phases are not considered in determining minTemp. """ - return _cantera.mix_minTemp(self.__mixid) - - def maxTemp(self): - """The maximum temperature for which all species in - multi-species solutions have valid thermo data. Stoichiometric - phases are not considered in determining maxTemp. """ - return _cantera.mix_maxTemp(self.__mixid) - - def charge(self): - """The total charge in Coulombs, summed over all phases.""" - return _cantera.mix_charge(self.__mixid) - - def phaseCharge(self, p): - """The charge of phase *p* (Coulombs).""" - return _cantera.mix_phaseCharge(self.__mixid, p) - - def setPressure(self, p): - """Set the pressure [Pa]. The pressures of all phases are set - to the specified value, holding the temperature fixed.""" - return _cantera.mix_setPressure(self.__mixid, p) - - def pressure(self): - """The pressure [Pa].""" - return _cantera.mix_pressure(self.__mixid) - - def phaseMoles(self, n = -1): - """Moles of phase *n*.""" - if n == -1: - np = self.nPhases() - moles = zeros(np,'d') - for m in range(np): - moles[m] = _cantera.mix_phaseMoles(self.__mixid, m) - return moles - else: - return _cantera.mix_phaseMoles(self.__mixid, n) - - def setPhaseMoles(self, n, moles): - """Set the number of moles of phase *n*.""" - _cantera.mix_setPhaseMoles(self.__mixid, n, moles) - - def setSpeciesMoles(self, moles): - """Set the moles of the species [kmol]. The moles may be - specified either as a string, or as an array. If an array is - used, it must be dimensioned at least as large as the total - number of species in the mixture. Note that the species may - belong to any phase, and unspecified species are set to zero. - - >>> mix.setSpeciesMoles('C(s):1.0, CH4:2.0, O2:0.2') - - """ - if type(moles) == types.StringType: - _cantera.mix_setMolesByName(self.__mixid, moles) - else: - _cantera.mix_setMoles(self.__mixid, asarray(moles)) - - def speciesMoles(self, species = ""): - """Moles of species k.""" - moles = zeros(self.nSpecies(),'d') - for k in range(self.nSpecies()): - moles[k] = _cantera.mix_speciesMoles(self.__mixid, k) - return self.selectSpecies(moles, species) - - def elementMoles(self, m): - """Total number of moles of element *m*, summed over all species. - The element may be referenced either by index number or by name. - """ - mm = self.elementIndex(m) - return _cantera.mix_elementMoles(self.__mixid, mm) - - def chemPotentials(self, species=[]): - """The chemical potentials of all species [J/kmol].""" - mu = zeros(self.nSpecies(),'d') - _cantera.mix_getChemPotentials(self.__mixid, mu) - return self.selectSpecies(mu, species) - - def set(self, **p): - for o in p.keys(): - v = p[o] - if o == 'T' or o == 'Temperature': - self.setTemperature(v) - elif o == 'P' or o == 'Pressure': - self.setPressure(v) - elif o == 'Moles' or o == 'N': - self.setSpeciesMoles(v) - else: - raise CanteraError("unknown property: "+o) - - def equilibrate(self, XY = "TP", err = 1.0e-9, - maxsteps = 1000, maxiter = 200, loglevel = 0): - """Set the mixture to a state of chemical equilibrium. - - This method uses a version of the VCS algorithm to find the - composition that minimizes the total Gibbs free energy of the - mixture, subject to element conservation constraints. For a - description of the theory, see Smith and Missen, "Chemical - Reaction Equilibrium." The VCS algorithm is implemented in - Cantera kernel class ``MultiPhaseEquil``. - - The VCS algorithm solves for the equilibrium composition for - specified temperature and pressure. If any other property pair - other than ``TP`` is specified, then an outer iteration loop is - used to adjust T and/or P so that the specified property - values are obtained. - - :param XY: - Two-letter string specifying the two properties to hold fixed. - Currently, ``'TP'``, ``'HP'``, and ``'SP'`` are implemented. - Default: ``'TP'``. - :param err: - Error tolerance. Iteration will continue until (Delta mu)/RT is - less than this value for each reaction. Default: 1.0e-9. Note that - this default is very conservative, and good equilibrium solutions - may be obtained with larger error tolerances. - :param maxsteps: - Maximum number of steps to take while solving the equilibrium - problem for specified *T* and *P*. Default: 1000. - :param maxiter: - Maximum number of temperature and/or pressure iterations. - This is only relevant if a property pair other than (T,P) is - specified. Default: 200. - :param loglevel: - Controls the amount of diagnostic output. If loglevel = 0, no - diagnostic output is written. For values > 0, more detailed - information is written to the log file as loglevel increases. - The default is loglevel = 0. - The logfile is written in HTML format, and may be viewed with - any web browser. The default log file name is - ``equilibrium_log.html``, but if this file exists, the log - information will be written to "equilibrium_log{n}.html", where - {n} is an integer chosen so that the log file does not already - exist. Therefore, if 'equilibrate' is called multiple times, - multiple log files will be written, with names - ``equilibrate_log.html``, ``equilibrate_log1.html``, - ``equilibrate_log2.html``, and so on. Existing log files will - not be overwritten. - - >>> mix.equilibrate('TP') - >>> mix.equilibrate('TP', err = 1.0e-6, maxiter = 500) - - """ - i = _cantera.mix_equilibrate(self.__mixid, XY, err, maxsteps, - maxiter, loglevel) - - def vcs_equilibrate(self, XY = "TP", estimateEquil = 0, printLvl = 0, - solver = 2, rtol = 1.0e-9, - maxsteps = 1000, maxiter = 1000, loglevel = 0): - """Set the mixture to a state of chemical equilibrium. - - This method uses a version of the VCS algorithm to find the - composition that minimizes the total Gibbs free energy of the - mixture, subject to element conservation constraints. For a - description of the theory, see Smith and Missen, "Chemical - Reaction Equilibrium." The VCS algorithm is implemented in - Cantera kernel class MultiPhaseEquil. - - The VCS algorithm solves for the equilibrium composition for - specified temperature and pressure. If any other property pair - other than ``'TP'`` is specified, then an outer iteration loop is - used to adjust T and/or P so that the specified property - values are obtained. - - :param XY: - Two-letter string specifying the two properties to hold fixed. - Currently, ``'TP'``, ``'HP'``, and ``'SP'`` are implemented. - Default: ``'TP'``. - :param printLvl: - Controls the amount of diagnostic output written to cout. If - printLvl = 0, no diagnostic output is written. For values > 0, - more detailed information is written to cout. - The default is printLvl = 0. - :param solver: - Determines which solver is used. - - 1 MultiPhaseEquil solver - - 2 VCSnonideal Solver (default) - :param err: - Error tolerance. Iteration will continue until (Delta mu)/RT is - less than this value for each reaction. Default: 1.0e-9. Note that - this default is very conservative, and good equilibrium solutions - May be obtained with larger error tolerances. - :param maxsteps: - Maximum number of steps to take while solving the equilibrium - problem for specified T and P. Default: 1000. - :param maxiter: - Maximum number of temperature and/or pressure iterations. This is - only relevant if a property pair other than (T,P) is specified. - Default: 200. - :param loglevel: - Controls the amount of diagnostic output written to html. If - loglevel = 0, no diagnostic output is written. For values > 0, - more detailed information is written to the log file as - loglevel increases. The default is loglevel = 0. - The logfile is written in HTML format, and may be viewed with - any web browser. The default log file name is - "equilibrium_log.html", but if this file exists, the log - information will be written to "equilibrium_log{n}.html", - where {n} is an integer chosen so that the log file does not - already exist. Therefore, if 'equilibrate' is called multiple - times, multiple log files will be written, with names - "equilibrate_log.html", "equilibrate_log1.html", - "equilibrate_log2.html", and so on. Existing log files will - not be overwritten. - """ - i = _cantera.mix_vcs_equilibrate(self.__mixid, XY, estimateEquil, - printLvl, solver, rtol, maxsteps, - maxiter, loglevel) - - def selectSpecies(self, f, species): - """Given an array *f* of floating-point species properties, - return an array of those values corresponding to species - listed in *species*. This method is used internally to implement - species selection in methods like :meth:`~.Phase.moleFractions`, - :meth:`~.Phase.massFractions`, etc. - - >>> f = mix.chemPotentials() - >>> muo2, muh2 = mix.selectSpecies(f, ['O2', 'H2']) - """ - sp = [] - if species: - if type(species) == types.StringType: - sp = [species] - else: - sp = species - fs = [] - k = 0 - for s in sp: - k = self.speciesIndex(s) - fs.append(f[k]) - return asarray(fs) - else: - return f diff --git a/interfaces/python/Cantera/num.py b/interfaces/python/Cantera/num.py deleted file mode 100644 index 56fc9913b..000000000 --- a/interfaces/python/Cantera/num.py +++ /dev/null @@ -1,36 +0,0 @@ -import _cantera -nummodule = None - -try: - if _cantera.nummod == 'numpy': - import numpy - nummodule = numpy - elif _cantera.nummod == 'numarray': - import numarray - nummodule = numarray - else: - import Numeric - nummodule = Numeric -except: - print """ - - ERROR: """+_cantera.nummod+""" not found! - - Cantera uses a set of numerical extensions to Python, but these do - not appear to be present on your system. To install the required - package, go to http://sourceforge.net/projects/numpy, and install - either the """+_cantera.nummod+""" package for your system. If you are - using a Windows system, use the binary installer to install the - selected package for you automatically. - - """ - raise "could not import "+_cantera.nummod - -zeros = nummodule.zeros -array = nummodule.array -asarray = nummodule.asarray -transpose = nummodule.transpose -ravel = nummodule.ravel -shape = nummodule.shape -ones = nummodule.ones -log10 = nummodule.log10 diff --git a/interfaces/python/Cantera/rxnpath.py b/interfaces/python/Cantera/rxnpath.py deleted file mode 100755 index dca2e2f39..000000000 --- a/interfaces/python/Cantera/rxnpath.py +++ /dev/null @@ -1,163 +0,0 @@ -""" -Reaction path diagrams. - -To create a simple reaction path diagram: - ->>> import rxnpath ->>> element = 'C' ->>> rxnpath.write(gas, element, file) - -Object 'gas' must an instance of a class derived from class 'Kinetics' -(for example class IdealGasMix). The diagram layout is written to -'file'. The output must be postprocessed with program 'dot', which is -part of the GraphViz package. To create a Postscript plot: - -dot -Tps rp.dot > rp.ps - -Other output formats are also supported by dot, including gif, pcl, -jpg, png, and svg - -For more control over the graph properties, create a PathDiagam object -and pass it to the 'write' procedure. - -PathDiagram keyword options: - - diagram type: - -- detailed 'true' or 'false' - -- type 'both' or 'net' (forward and reverse arrows, - or net arrow) - -- dot_options options passed through to 'dot' - - colors: - -- normal_color color for normal-weight lines - -- bold_color color for bold-weight lines - -- dashed_color color for dashed lines - - thresholds: - -- threshold min relative strength for a path to be shown - -- normal_threshold min relative strength for normal-weight path - Below this value, paths are dashed. - -- bold_threshold min relative strength for bold-weight path - -""" - -import _cantera - -class PathDiagram: - def __init__(self, **options): - self.__rdiag_id = _cantera.rdiag_new() - self.setOptions({"detailed":"true", - "dashed_color":"gray", - "bold_color":"red", - "normal_color":"steelblue", - "scale":-1, - "dot_options":'center=1;margin=0;size="5,6";page="5,6";ratio=compress;fontname=Arial;', - "title":"-", - "arrow_width":-5, - "threshold":0.001, - "bold_threshold":0.2, - "normal_threshold":0.01, - "label_threshold":0.001, - "flow_type":"net"} - ) - self.setOptions(options) - - def __del__(self): - _cantera.rdiag_del(self.__rdiag_id) - - def id(self): - return self.__rdiag_id - - def write(self, fmt, file): - _cantera.rdiag_write(self.__rdiag_id, fmt, file) - - def add(self, other): - _cantera.rdiag_add(self.__rdiag_id, other.id()) - - def findMajorPaths(self, a, threshold = 0.0): - _cantera.rdiag_findMajor(self.__rdiag_id, threshold, a) - - def displayOnly(self, node=-1): - _cantera.rdiag_displayOnly(self.__rdiag_id, node) - - def setOptions(self, options): - for o in options.keys(): - v = options[o] - if o == "detailed": - if v == "true": - _cantera.rdiag_detailed(self.__rdiag_id) - elif v == "false": - _cantera.rdiag_brief(self.__rdiag_id) - elif o == "dashed_color": - _cantera.rdiag_setDashedColor(self.__rdiag_id, v) - elif o == "bold_color": - _cantera.rdiag_setBoldColor(self.__rdiag_id, v) - elif o == "normal_color": - _cantera.rdiag_setNormalColor(self.__rdiag_id, v) - elif o == "scale": - _cantera.rdiag_setScale(self.__rdiag_id, v) - elif o == "dot_options": - _cantera.rdiag_setDotOptions(self.__rdiag_id, v) - elif o == "title": - _cantera.rdiag_setTitle(self.__rdiag_id, v) - elif o == "arrow_width": - _cantera.rdiag_setArrowWidth(self.__rdiag_id, v) - elif o == "threshold": - _cantera.rdiag_setThreshold(self.__rdiag_id, v) - elif o == "bold_threshold": - _cantera.rdiag_setBoldThreshold(self.__rdiag_id, v) - elif o == "normal_threshold": - _cantera.rdiag_setNormalThreshold(self.__rdiag_id, v) - elif o == "label_threshold": - _cantera.rdiag_setLabelThreshold(self.__rdiag_id, v) - elif o == "font": - _cantera.rdiag_setFont(self.__rdiag_id, v) - elif o == "flow_type": - if v == "one_way": - _cantera.rdiag_setFlowType(self.__rdiag_id, 0) - else: - _cantera.rdiag_setFlowType(self.__rdiag_id, 1) - else: - raise("unknown attribute "+o) - -class PathBuilder: - - def __init__(self, kin, logfile=""): - if logfile == "": - logfile = "rxnpath.log" - self.__rbuild_id = _cantera.rbuild_new() - self.kin = kin - _cantera.rbuild_init(self.__rbuild_id, logfile, kin.ckin) - - def __del__(self): - _cantera.rbuild_del(self.__rbuild_id) - - def build(self, diagram = None, element = "C", - dotfile = "rxnpaths.dot", format="dot"): - if diagram == None: - diagram = PathDiagram() - _cantera.rbuild_build(self.__rbuild_id, self.kin.ckin, element, - "buildlog", diagram.id(), 1) - if format == "dot": - diagram.write(0, dotfile) - diagram.write(1, "rp.txt") - elif format == "plain": - diagram.write(1, dotfile) - - -def write(g, el, file, d=None, format="dot"): - b = PathBuilder(g) - b.build(element = el, diagram = d, dotfile = file, format = format) - - -def view(url): - import webbrowser - webbrowser.open(url) - - -if __name__ == "__main__": - from Cantera.gases import GRI30 - gas = GRI30() - x = [1.0] * gas.nSpecies() - gas.setState_TPX(1800.0, 1.01325e5, x) - write(gas, 'C', 'c:/users/dgg/test.dot') diff --git a/interfaces/python/Cantera/set.py b/interfaces/python/Cantera/set.py deleted file mode 100755 index 45561446d..000000000 --- a/interfaces/python/Cantera/set.py +++ /dev/null @@ -1,132 +0,0 @@ -from exceptions import CanteraError - -def setByName(a, options): - """Set properties of phase 'a' by specifying keywords. Either the full - property name or the short form may be given. The capitalization must - be exactly as shown here. - - Note: all extensive property values are specified for a unit mass - - i.e., the *specific* (not molar) property value should be - specified. - - keyword short form property - -------------------------------------------- - Pressure P pressure - Density Rho density - Temperature T temperature - Volume V specific volume - MoleFractions X mole fractions - MassFracttions Y mass fractions - Enthalpy H specific enthalpy - IntEnergy U specific internal energy - Entropy S specific entropy - Vapor Vap vapor fraction in a two-phase mixture - Liquid Liq liquid fraction in a two-phase mixture - - - """ - - tval = None - pval = None - hval = None - uval = None - sval = None - vval = None - qval = None - - np = 0 - nt = 0 - nv = 0 - nx = 0 - ny = 0 - ns = 0 - nh = 0 - nu = 0 - nq = 0 - - for o in options.keys(): - val = options[o] - if o == 'Temperature' or o == 'T': - nt += 1 - tval = val - elif o == 'Density' or o == 'Rho': - nv += 1 - vval = 1.0/val - elif o == 'Volume' or o == 'V': - nv += 1 - vval = val - elif o == 'MoleFractions' or o == 'X': - nx += 1 - a.setMoleFractions(val) - elif o == 'MassFractions' or o == 'Y': - ny += 1 - a.setMassFractions(val) - elif o == 'Pressure' or o == 'P': - pval = val - np += 1 - elif o == 'Enthalpy' or o == 'H': - hval = val - nh += 1 - elif o == 'IntEnergy' or o == 'U': - uval = val - nu += 1 - elif o == 'Entropy' or o == 'S': - sval = val - ns += 1 - elif o == 'Vapor' or o == 'Vap': - nq += 1 - qval = val - elif o == 'Liquid' or o == 'Liq': - nq += 1 - qval = 1.0 - val - - else: - raise CanteraError('unknown property: '+o) - - if nx + ny > 1: - raise CanteraError('composition specified multiple times') - - nn = [nt, np, nv, ns, nh, nu, nq] - for n in nn: - if n > 1: - raise CanteraError('property specified multiple times') - - ntot = nt + np + nv + ns + nh + nu + nq - - # set individual properties - if ntot == 1: - if nt == 1: - a.setTemperature(tval) - elif nv == 1: - a.setDensity(1.0/vval) - elif np == 1: - a.setPressure(pval) - else: - props = options.keys() - raise CanteraError('property '+props[0]+ - ' can only be set in combination with ' - +'another property') - # set property pairs - elif ntot == 2: - if np == 1 and nh == 1: - a.setState_HP(hval, pval) - elif nu == 1 and nv == 1: - a.setState_UV(uval, vval) - elif ns == 1 and np == 1: - a.setState_SP(sval, pval) - elif ns == 1 and nv == 1: - a.setState_SV(sval, vval) - elif nt == 1 and np == 1: - a.setState_TP(tval, pval) - elif nt == 1 and nv == 1: - a.setState_TR(tval, 1.0/vval) - elif nt == 1 and nq == 1: - a.setState_Tsat(tval, qval) - elif np == 1 and nq == 1: - a.setState_Psat(pval, qval) - else: - raise CanteraError('unimplemented property pair') - - -def set(a, **options): - setByName(a, options) diff --git a/interfaces/python/Cantera/solid.py b/interfaces/python/Cantera/solid.py deleted file mode 100644 index d8b6a9853..000000000 --- a/interfaces/python/Cantera/solid.py +++ /dev/null @@ -1,45 +0,0 @@ -""" -""" - -import string -import os - -from constants import * -from ThermoPhase import ThermoPhase -from Kinetics import Kinetics -from SolidTransport import SolidTransport -import XML -import _cantera - -class Solid(ThermoPhase, Kinetics, SolidTransport): - """ - """ - - def __init__(self, src="", root=None): - - self.ckin = 0 - self._owner = 0 - self.verbose = 1 - - # get the 'phase' element - s = XML.find_XML(src=src, root=root, name="phase") - - # get the equation of state model - ThermoPhase.__init__(self, xml_phase=s) - - # get the kinetics model - Kinetics.__init__(self, xml_phase=s, phases=[self]) - - SolidTransport.__init__(self, phase=self) - - #self.setState_TP(300.0, OneAtm) - - - def __repr__(self): - return _cantera.phase_report(self._phase_id, self.verbose) - - - def __del__(self): - SolidTransport.__del__(self) - Kinetics.__del__(self) - ThermoPhase.__del__(self) diff --git a/interfaces/python/Cantera/solids.py b/interfaces/python/Cantera/solids.py deleted file mode 100755 index 4ed0c5357..000000000 --- a/interfaces/python/Cantera/solids.py +++ /dev/null @@ -1,13 +0,0 @@ -"""This module defines classes and functions used to model gas mixtures.""" - -from solution import Solution - -def Solid(src="", - kmodel=1, transport=None): - return Solution(import_file=import_file, - thermo_db="", - eos=0, - id=id, - kmodel=kmodel, - trmodel=transport, - validate=0) diff --git a/interfaces/python/Cantera/solution.py b/interfaces/python/Cantera/solution.py deleted file mode 100755 index 51993f037..000000000 --- a/interfaces/python/Cantera/solution.py +++ /dev/null @@ -1,97 +0,0 @@ - -import os - -from constants import * -from ThermoPhase import ThermoPhase -from Kinetics import Kinetics -from Transport import Transport -from set import setByName -import XML -import _cantera - -class Solution(ThermoPhase, Kinetics, Transport): - """ - A class for chemically-reacting solutions. - - Instances can be created to represent any type of solution -- a - mixture of gases, a liquid solution, or a solid solution, for - example. - - Class Solution derives from classes :class:`.ThermoPhase`, :class:`.Kinetics`, - and :class:`.Transport`. It defines very few methods of its own, and is - provided largely for convenience, so that a single object can be - used to compute thermodynamic, kinetic, and transport properties - of a solution. Functions like :func:`.IdealGasMix` and others defined in - module gases return objects of class :class:`.Solution`. - - """ - - def __init__(self, src="", id="", loglevel = 0, debug = 0): - - self.ckin = 0 - self._owner = 0 - self.verbose = 1 - fname = os.path.basename(src) - ff = os.path.splitext(fname) - - if src: - root = XML.XML_Node(name = 'doc', src = src, - preprocess = 1, debug = debug) - - if id: - s = root.child(id = id) - - else: - s = root.child(name = "phase") - - self._name = s['id'] - - # initialize the equation of state - ThermoPhase.__init__(self, xml_phase=s) - - # initialize the kinetics model - ph = [self] - Kinetics.__init__(self, xml_phase=s, phases=ph) - - # initialize the transport model - Transport.__init__(self, xml_phase=s, phase=self, - model = '', loglevel=loglevel) - - def __del__(self): - Transport.__del__(self) - Kinetics.__del__(self) - ThermoPhase.__del__(self) - - def __repr__(self): - return _cantera.phase_report(self._phase_id, self.verbose) - - def name(self): - return self._name - - def set(self, **options): - """Set various properties. - - :param T: - temperature [K] - :param P: - pressure [Pa] - :param Rho: - density [kg/m3] - :param V: - specific volume [m3/kg] - :param H: - specific enthalpy [J/kg] - :param U: - specific internal energy [J/kg] - :param S: - specific entropy [J/kg/K] - :param X: - mole fractions (string or array) - :param Y: - mass fractions (string or array) - :param Vapor: - saturated vapor fraction - :param Liquid: - saturated liquid fraction - """ - setByName(self, options) diff --git a/interfaces/python/Cantera/solve.py b/interfaces/python/Cantera/solve.py deleted file mode 100755 index 044e07229..000000000 --- a/interfaces/python/Cantera/solve.py +++ /dev/null @@ -1,112 +0,0 @@ -""" Solve a steady-state problem by combined damped Newton iteration - and time integration. Function solve is no longer used, now that the - functional equivalent has been added to the Cantera C++ kernel. """ - -from Cantera import CanteraError -from Cantera.num import array -import math, types - -print -""" -module solve is deprecated, and may be removed in a future release. If you -use it and do not want it removed, send an e-mail to cantera-help@caltech.edu. -""" - -def solve(sim, loglevel = 0, refine_grid = 1, plotfile = '', savefile = ''): - """ - Solve a steady-state problem by combined damped Newton iteration - and time integration. - """ - - new_points = 1 - - # get options - dt = sim.option('timestep') - ft = sim.option('ftime') - - # sequence of timesteps - _steps = sim.option('nsteps') - if type(_steps) == types.IntType: _steps = [_steps] - - len_nsteps = len(_steps) - dt = sim.option('timestep') - - ll = loglevel - soln_number = -1 - max_timestep = sim.option('max_timestep') - - sim.collect() - - # loop until refine adds no more points - while new_points > 0: - - istep = 0 - nsteps = _steps[istep] - - # loop until Newton iteration succeeds - ok = 0 - while ok == 0: - - # Try to solve the steady-state problem by damped - # Newton iteration. - try: - if loglevel > 0: - print 'Attempt Newton solution of ',\ - 'steady-state problem...', - sim.newton_solve(loglevel-1) - - if loglevel > 0: - print 'success.\n\n' - print '%'*79+'\n' - print 'Problem solved on ',sim.npts,' point grid(s).\n' - print '%'*79+'\n' - ok = 1 - soln_number += 1 - sim.finish() - - - except CanteraError: - - # Newton iteration failed. - if loglevel > 0: print '\n' - - # Take nsteps time steps, starting with step size - # dt. The final dt may be smaller than the initial - # value if one or more steps fail. - - if loglevel == 1: - print 'Take',nsteps,' timesteps', - - dt = sim.py_timeStep(nsteps,dt,loglevel=ll-1) - if loglevel == 1: print dt, math.log10(sim.ssnorm()) - istep += 1 - if istep >= len_nsteps: - nsteps = _steps[-1] - dt *= 2.0 - else: - nsteps = _steps[istep] - if dt > max_timestep: dt = max_timestep - - - - # A converged solution was found. Save and/or plot it, then - # check whether the grid should be refined. - - # Add the solution to the plot file - if plotfile: - sim.outputTEC(plotfile,"flame","p"+`sim.npts`,append=soln_number) - - # If a filename has been specified for a save file, add - # the solution to this file - if savefile: - sim.save(savefile, soln_name+'_'+`sim.npts`+'_points') - - if loglevel > 2: sim.show() - - if refine_grid: - - # Call refine to add new points, if needed - new_points = sim.refine(loglevel = loglevel - 1) - - else: - new_points = 0 diff --git a/interfaces/python/Cantera/stoich.py b/interfaces/python/Cantera/stoich.py deleted file mode 100755 index a9fa73ca3..000000000 --- a/interfaces/python/Cantera/stoich.py +++ /dev/null @@ -1,45 +0,0 @@ -from Cantera import exceptions -from Cantera.num import array -from Cantera.elements import elementMoles - -def det3(A): - """Determinant of a 3x3 matrix.""" - return (A[0,0]*(A[1,1]*A[2,2] - A[1,2]*A[2,1]) - - A[0,1]*(A[1,0]*A[2,2] - A[1,2]*A[2,0]) - + A[0,2]*(A[1,0]*A[2,1] - A[2,0]*A[1,1])) - -def stoich_fuel_to_oxidizer(mix, fuel, oxidizer): - """Fuel to oxidizer ratio for stoichiometric combustion. - - This function only works for fuels composed of carbon, hydrogen, - and/or oxygen. The fuel to oxidizer ratio is returned that results in - - """ - - # fuel - mix.setMoleFractions(fuel) - f_carbon = elementMoles(mix, 'C') - f_oxygen = elementMoles(mix, 'O') - f_hydrogen = elementMoles(mix, 'H') - - #oxidizer - mix.setMoleFractions(oxidizer) - o_carbon = elementMoles(mix, 'C') - o_oxygen = elementMoles(mix, 'O') - o_hydrogen = elementMoles(mix, 'H') - - B = array([f_carbon, f_hydrogen, f_oxygen],'d') - A = array([[1.0, 0.0, -o_carbon], - [0.0, 2.0, -o_hydrogen], - [2.0, 1.0, -o_oxygen]], 'd') - - num = array(A,'d') - num[:,2] = B - r = det3(num)/det3(A) - if r <= 0.0: - raise CanteraError('negative or zero computed stoichiometric fuel/oxidizer ratio!') - return 1.0/r - -if __name__ == "__main__": - g = GRI30() - print stoich_fuel_to_oxidizer(g, 'CH4:1', 'O2:1') diff --git a/interfaces/python/Cantera/tecplot.py b/interfaces/python/Cantera/tecplot.py deleted file mode 100755 index eb613d12e..000000000 --- a/interfaces/python/Cantera/tecplot.py +++ /dev/null @@ -1,37 +0,0 @@ -"""TECPLOT utilities.""" - -def write_TECPLOT_zone(fname, title, zone, names, npts, nvar, append, data): - """ - Write a TECPLOT zone specification to generate line plots of multiple - variables. - fname -- file name - title -- plot title - zone -- zone name - names -- sequence of variable names - npts -- number of data points - nvar -- number of variables - append -- if > 0, append to plot file, otherwise overwrite - data -- object to generate plot data. This object must have a - method 'value', defined so that data.value(j,n) returns - the value of variable n at point j. - """ - - if append > 0: - f = open(fname,'a') - else: - f = open(fname,'w') - f.write('TITLE = "' + title + '"\n') - f.write('VARIABLES = \n') - for nm in names: - f.write('"'+nm+'"\n') - f.write('ZONE T="'+zone+'"\n') - f.write(' I='+`npts`+',J=1,K=1,F=POINT\n') - f.write('DT=(') - for n in range(nvar): - f.write('SINGLE ') - f.write(')\n') - for j in range(npts): - for n in range(nvar): - f.write('%10.4e ' % data[j,n]) - f.write('\n') - f.close() diff --git a/interfaces/python/Cantera/units.py b/interfaces/python/Cantera/units.py deleted file mode 100755 index ede8a40c7..000000000 --- a/interfaces/python/Cantera/units.py +++ /dev/null @@ -1,65 +0,0 @@ -"""Conversion factors to SI (m, kg, kmol, s)""" - -from constants import Avogadro, GasConstant - -kmol = 1.0 -mol = 1.e-3 -molecule = kmol/Avogadro - -m = 1.0 -cm = 0.01 -mm = 0.001 - -m2 = 1.0 -cm2 = 1.e-4 -mm2 = 1.e-6 -A2 = 1.e-20 - -m3 = 1.0 -cm3 = 1.e-6 -mm3 = 1.e-9 - -J = 1.0 -kJ = 1000.0 -cal = 4.184 -kcal = 4184.0 - -K = 1.0 - -kJ_per_mol = kJ/mol -cal_per_mol = cal/mol -kcal_per_mol = kcal/mol - -mol_per_cm2 = mol/cm/cm -molecule_per_cm2 = molecule/cm/cm - -# pressure -Pa = 1.0 -kPa = 1000.0 -atm = 1.01325e5 -bar = 1.0e5 -torr = atm/760.0 - -# mass -kg = 1.0 -gm = 1000.0 - -# mass flux -kg_per_m2_per_s = 1.0 -g_per_cm2_per_s = gm/(cm*cm) - -_lengthdict = {'m':m, 'cm':cm, 'mm':mm} -def length(u): - return _lengthdict[u] - -_moldict = {'kmol':kmol, 'mol':mol, 'molecule':molecule} -def mole(u): - return _moldict[u] - -_eadict = {'kJ_per_mol':kJ_per_mol, - 'kcal_per_mol':kcal_per_mol, - 'cal_per_mol':cal_per_mol, - 'K':GasConstant} - -def actEnergy(u): - return _eadict[u]/GasConstant diff --git a/interfaces/python/MixMaster/CompositionFrame.py b/interfaces/python/MixMaster/CompositionFrame.py deleted file mode 100644 index 8d28a5fa2..000000000 --- a/interfaces/python/MixMaster/CompositionFrame.py +++ /dev/null @@ -1,244 +0,0 @@ -from Tkinter import * -from Cantera import * - -from SpeciesInfo import SpeciesInfo -#from KineticsFrame import KineticsFrame - -_CUTOFF = 1.e-15 -_ATOL = 1.e-15 -_RTOL = 1.e-7 - -class CompFrame(Frame): - def __init__(self,master): - Frame.__init__(self,master) - self.config(relief=FLAT, bd=4) - self.top = self.master.top - self.controls=Frame(self) - self.hide = IntVar() - self.hide.set(0) - self.comp = IntVar() - self.comp.set(0) - self.controls.grid(column=1,row=0,sticky=W+E+N) - self.makeControls() - mf = self.master - - def makeControls(self): - Radiobutton(self.controls,text='Moles', - variable=self.comp,value=0, - command=self.show).grid(column=0,row=0,sticky=W) - Radiobutton(self.controls,text='Mass', - variable=self.comp,value=1, - command=self.show).grid(column=0,row=1,sticky=W) - Radiobutton(self.controls,text='Concentration', - variable=self.comp,value=2, - command=self.show).grid(column=0,row=2,sticky=W) - Button(self.controls,text='Clear', - command=self.zero).grid(column=0,row=4,sticky=W+E) - Button(self.controls,text='Normalize', - command=self.norm).grid(column=0,row=5,sticky=W+E) - Checkbutton(self.controls,text='Hide Missing\nSpecies', - variable=self.hide,onvalue=1, - offvalue=0,command=self.master.redo).grid(column=0, - row=3, - sticky=W) - - def norm(self): - mf = self.master - mf.update() - - data = mf.comp - sum = 0.0 - for sp in data: - sum += sp - for i in range(len(mf.comp)): - mf.comp[i] /= sum - self.show() - - def set(self): - c = self.comp.get() - mix = self.top.mix - mf = self.master - g = mix.g - if c == 0: - mix.setMoles(mf.comp) - - elif c == 1: - mix.setMass(mf.comp) - - elif c == 2: - pass - self.top.thermo.setState() - self.top.kinetics.show() - - def show(self): - mf = self.master - mf.active = self - c = self.comp.get() - mix = self.top.mix - g = mix.g - if c == 0: - mf.var.set("Moles") - #mf.data = spdict(mix.g, mix.moles()) - mf.comp = mix.moles() - - elif c == 1: - mf.var.set("Mass") - #mf.data = spdict(mix.g,mix.mass()) - mf.comp = mix.mass() - - elif c == 2: - mf.var.set("Concentration") - mf.comp = mix.concentrations() - #mf.data = spdict(mix,mix,mf.comp) - - for s in mf.variable.keys(): - try: - k = g.speciesIndex(s) - if mf.comp[k] > _CUTOFF: - mf.variable[s].set(mf.comp[k]) - else: - mf.variable[s].set(0.0) - except: - pass - - - - def zero(self): - mf = self.master - mf.comp *= 0.0 - self.show() - - - -class MixtureFrame(Frame): - def __init__(self,master,top): - Frame.__init__(self,master) - self.config(relief=GROOVE, bd=4) - self.top = top - self.top.mixframe = self - self.g = self.top.mix.g - #self.scroll = Scrollbar(self) - self.entries=Frame(self) - #self.scroll.config(command=self.entries.xview) - #self.scroll.grid(column=0,row=1) - self.var = StringVar() - self.var.set("Moles") - self.comp = array(self.top.mix.moles()) - self.names = self.top.mix.speciesNames() - self.nsp = len(self.names) - #self.data = self.top.mix.moleDict() - self.makeControls() - self.makeEntries() - self.entries.bind('',self.minimize) - self.ctype = 0 - self.newcomp = 0 - - def makeControls(self): - self.c = CompFrame(self) - #self.k = KineticsFrame(self) - self.active = self.c - self.c.grid(column=1,row=0,sticky=E+W+N+S) - #self.k.grid(column=2,row=0,sticky=E+W+N+S) - - def update(self): - self.newcomp = 0 - for s in self.variable.keys(): - k = self.g.speciesIndex(s) - current = self.comp[k] - val = self.variable[s].get() - dv = abs(val - current) - if dv > _RTOL*abs(current) + _ATOL: - self.comp[k] = val - self.newcomp = 1 - - def show(self): - self.active.show() -## for k in range(self.nsp): -## sp = self.names[k] -## if self.comp[k] > _CUTOFF: -## self.variable[sp].set(self.comp[k]) -## else: -## self.variable[sp].set(0.0) - - def redo(self): - self.update() - self.entries.destroy() - self.entries=Frame(self) - self.makeEntries() - - def minimize(self,Event=None): - self.c.hide.set(1) - self.redo() - self.c.grid_forget() - self.entries.bind("",self.maximize) - - def maximize(self,Event=None): - self.c.hide.set(0) - self.redo() - self.c.grid(column=1,row=0,sticky=E+W+N+S) - self.entries.bind("",self.minimize) - - def up(self, x): - self.update() - if self.newcomp: - self.c.set() - self.c.show() - self.top.update() - #thermo.showState() - #self.top.kinetics.show() - - def makeEntries(self): - self.entries.grid(row=0,column=0,sticky=W+N+S+E) - self.entries.config(relief=FLAT,bd=4) - DATAKEYS = self.top.species - self.variable = {} - - n=0 - ncol = 3 - col = 0 - row = 60 - - equil = 0 - if self.top.thermo: - equil = self.top.thermo.equil.get() - - for sp in DATAKEYS: - s = sp # self.top.species[sp] - k = s.index - if row > 25: - row = 0 - col = col + 2 - l = Label(self.entries,text='Species') - l.grid(column=col,row=row,sticky=E+W) - e1 = Entry(self.entries) - e1.grid(column=col+1,row=row,sticky=E+W) - e1['textvariable'] = self.var - e1.config(state=DISABLED) - e1.config(bg='lightyellow',relief=RIDGE) - row = row + 1 - - spname = s.name - val = self.comp[k] - if not self.c.hide.get() or val: showit = 1 - else: showit = 0 - - l=SpeciesInfo(self.entries,species=s, - text=spname,relief=FLAT,justify=RIGHT, - fg='darkblue') - entry1 = Entry(self.entries) - self.variable[spname] = DoubleVar() - self.variable[spname].set(self.comp[k]) - entry1['textvariable']=self.variable[spname] - entry1.bind('',self.up) - if showit: - l.grid(column= col ,row=row,sticky=E) - entry1.grid(column=col+1,row=row) - n=n+1 - row = row + 1 - if equil == 1: - entry1.config(state=DISABLED,bg='lightgray') -## if self.c.hide.get(): -## b=Button(self.entries,height=1,command=self.maximize) -## else: -## b=Button(self.entries,command=self.minimize) -## b.grid(column=col,columnspan=2, row=row+1) diff --git a/interfaces/python/MixMaster/ControlPanel.py b/interfaces/python/MixMaster/ControlPanel.py deleted file mode 100644 index b2dc7769c..000000000 --- a/interfaces/python/MixMaster/ControlPanel.py +++ /dev/null @@ -1,213 +0,0 @@ -from types import * -from Tkinter import * -from ScrolledText import ScrolledText -#import datawindow -#import filewindow - -def ff(): - print ' hi ' - -class ControlWindow(Frame): - fncs = [ff]*10 - - def __init__(self, title, master=None): - self.app = master - Frame.__init__(self,master) - self.grid(row=0,column=0,sticky=E+W+N+S) - self.master.title(title) - - - def addButtons(self, label, funcs): - self.buttonholder = Frame(self, relief=FLAT, bd=2) - self.buttonholder.pack(side=TOP,anchor=W) - b = Label(self.buttonholder,text=label) - b.pack(side=LEFT,fill=X) - for f in funcs: - b=Button(self.buttonholder, - text=f[0],command=f[1], padx=1,pady=1) - b.pack(side=LEFT,fill=X) - - def disableButtons(self, *buttons): - for button in self.buttonholder.slaves(): - if (button.cget('text') in buttons): - try: - button.config(state=DISABLED) - except: - pass - - def enableButtons(self, *buttons): - for button in self.buttonholder.slaves(): - if (button.cget('text') in buttons): - try: - button.config(state=NORMAL) - except: - pass - - - - def newFrame(self, label, var): - fr = Frame(self, relief = RIDGE, bd = 2) - fr.pack(side=TOP,fill=X) - c = Checkbutton(fr, variable=var) - c.pack(side = LEFT, fill = X) - b = Label(fr,text=label,foreground="NavyBlue") - b.pack(side=LEFT,fill=X) - return fr - - ##creates a new Toplevel object - ##options: transient=, - ## placement=(, ) - def newWindow(self, master, title, **options): - new = Toplevel(master) - new.title(title) - #new.config(takefocus=0) - if 'transient' in options.keys(): - new.transient(master) - if options['transient']: - new.protocol('WM_DELETE_WINDOW', options['transient']) - if 'placement' in options.keys(): - new.geometry("+%d+%d" % tuple(options['placement'])) - return new - - ##routes mouse and keyboard events to the window and - ##waits for it to close before returning - def makemodal(self, window): - window.focus_set() - window.grab_set() - window.wait_window() - return - - - def PlotMenu(self, fr, label, funcs): - filebutton = Menubutton(fr,text=label, padx=3,pady=1) - filebutton.pack(side=LEFT) - filemenu = Menu(filebutton,tearoff=TRUE) - i = 0 - for f in funcs: - filemenu.add_command(label=f[0], command=f[1]) - i = i + 1 - filebutton['menu']=filemenu - return filemenu - -def testevent(event): - print 'event ',event.value - -def make_menu(name, menubar, list): - nc = len(name) - button=Menubutton(menubar, text=name, width=nc+4, padx=3,pady=1) - button.pack(side=LEFT) - menu = Menu(button,tearoff=FALSE) - m = menu - i = 0 - for entry in list: - i += 1 - if entry == 'separator': - menu.add_separator({}) - elif type(entry)==ListType: - for num in entry: - menu.entryconfig(num,state=DISABLED) - elif type(entry[1]) != ListType: - if i == 20: - i = 0 - submenu = Menu(button,tearoff=FALSE) - m.add_cascade(label='More...', - menu=submenu) - m = submenu - if len(entry) == 2 or entry[2] == 'command': - m.add_command(label=entry[0], - command=entry[1]) - elif entry[2] == 'check': - entry[3].set(0) - if len(entry) >= 5: val = entry[4] - else: val = 1 - m.add_checkbutton(label=entry[0], - command=entry[1], - variable = entry[3], - onvalue=val) - else: - submenu=make_menu(entry[0], menu, entry[1]) - m.add_cascade(label=entry[0], - menu=submenu) - button['menu']=menu - return button - -def menuitem_state(button, *statelist): - for menu in button.children.keys(): - if isinstance(button.children[menu], Menu): - for (commandnum, onoff) in statelist: - if onoff==0: - button.children[menu].entryconfig(commandnum,state=DISABLED) - if onoff==1: - button.children[menu].entryconfig(commandnum,state=NORMAL) - else: - pass - -class ArgumentWindow(Toplevel): - import tkMessageBox - def __init__(self, sim, **options): - Toplevel.__init__(self, sim.cwin) - self.resizable(FALSE,FALSE) - self.protocol("WM_DELETE_WINDOW", lambda:0) #self.cancelled) - self.transient(sim.cwin) - if 'placement' in options.keys(): - self.geometry("+%d+%d" % tuple(options['placement'])) - self.title('Thermal Model Initialization') - self.sim = sim - - self.make_options() - - buttonframe = Frame(self) - buttonframe.pack(side=BOTTOM) - b1=Button(buttonframe, text='OK', command=self.callback) - b1.pack(side=LEFT) - #b2=Button(buttonframe, text='Cancel', command=self.cancelled) - #b2.pack(side=LEFT) - self.bind("", self.callback) - #self.bind("", self.cancelled) - - self.initial_focus = self - self.initial_focus.focus_set() - #self.wait_window(self) - - def make_options(self): - pass - - ### must override this function ### - ### with the entry forms ### - ### be sure to use pack or a ### - ### frame that is packed into self ### - - def getArguments(self): - pass - - ### must override this function ### - ### with the validation checking ### - ### must return None if error, ### - ### and non_null if ok ### - - - def callback(self, event=None): - g=self.getArguments() - if not g: - self.initial_focus.focus_set() - return - self.withdraw() - self.update_idletasks() - - self.assign(g) - self.cancelled() - - def assign(self, obj): - pass - - ### must override this function ### - ### to do the assignment in sim ### - - def cancelled(self,event=None): - self.sim.cwin.focus_set() - self.destroy() - - -if __name__=='__main__': - t = Tk() - ControlWindow(t).mainloop() diff --git a/interfaces/python/MixMaster/DataFrame.py b/interfaces/python/MixMaster/DataFrame.py deleted file mode 100644 index a1aa5118d..000000000 --- a/interfaces/python/MixMaster/DataFrame.py +++ /dev/null @@ -1,359 +0,0 @@ -import os, math, string -from Tkinter import * -from Cantera import * -from Cantera.num import * -from Cantera import num -from tkFileDialog import askopenfilename -from GraphFrame import Graph -from DataGraph import DataGraph, plotLimits -from ControlPanel import make_menu - - -U_LOC = 1 -V_LOC = 2 -T_LOC = 3 -P_LOC = 4 -Y_LOC = 5 - -def testit(e = None): - pass - -class DataFrame(Frame): - - def __init__(self,master,top): -# if master==None: - self.master = Toplevel() - self.master.protocol("WM_DELETE_WINDOW",self.hide) - #else: - # self.master = master - - #self.vis = vis - Frame.__init__(self,self.master) - self.config(relief=GROOVE, bd=4) - self.top = top - self.mix = self.top.mix - self.g = self.top.mix.g - self.data = None - self.zdata = None - self.ydata = None - self.plt = None - #self.pltwhat = None - self.datasets = [] - self.vars = [] - self.whichsoln = IntVar() - self.loc = IntVar() -# self.loc.set(1) - self.lastloc = T_LOC # self.loc.get() - self.datafile = StringVar() - self.solnid = StringVar() - self.gr = Frame(self) - self.n = IntVar() - - self.scframe = Frame(self) - self.sc = Scale(self.scframe, variable = self.n, - orient='horizontal',digits=0, - length=300,resolution=1,command=self.updateplot) - self.sc.config(cnf={'from':0,'to':1}) - Label(self.scframe,text='Grid Point').grid(column=0,row=0) - self.sc.grid(row=0,column=1) - self.sc.bind('',self.updateState) - self.gr.grid(row=4,column=0,columnspan=10) - - self.grid(column=0,row=10) - self.makeMenu() - self.hide() - - - def makeMenu(self): - self.menubar = Frame(self, relief=GROOVE,bd=2) - self.menubar.grid(row=0,column=0,sticky=N+W+E,columnspan=10) - f = [('Open...',self.browseForDatafile)] - #make_menu('File',self.menubar,items) - make_menu('File',self.menubar,f) - make_menu('Dataset',self.menubar,self.datasets) - make_menu('Plot',self.menubar,self.vars) - - - def browseForDatafile(self, e=None): - pathname = askopenfilename( - filetypes=[("Data Files", ("*.xml","*.csv","*.dat")), - ("All Files", "*.*")]) - if pathname: - self.datafile.set(pathname) - self.show() - self.getSoln() - - def getSoln(self): - fname = os.path.basename(self.datafile.get()) - ff = os.path.splitext(fname) - self.datasets = [] - if len(ff) == 2 and (ff[1] == '.xml' or ff[1] == '.ctml'): - - x = XML.XML_Node('root',src=self.datafile.get()) - c = x.child('ctml') - self.solns = c.children('simulation') - if len(self.solns) > 1: - i = 0 - for soln in self.solns: - self.datasets.append((soln['id'],self.pickSoln, - 'check',self.whichsoln,i)) - i += 1 - self.solnid.set(self.solns[-1]['id']) - self.soln = self.solns[-1] - - self.importData() - - elif len(ff) == 2 and (ff[1] == '.csv' or ff[1] == '.CSV'): - self.importCSV() - - self.makeMenu() - if self.loc.get() <= 0: - self.loc.set(self.lastloc) - - - def importCSV(self): - self.lastloc = self.loc.get() - if self.lastloc <= 0: self.lastloc = T_LOC - self.vars = [] - self.zdata = None - self.ydata = None - if self.plt: - self.plt.destroy() - - f = open(self.datafile.get(),'r') - lines = f.readlines() - vars = string.split(lines[0],',') - nlines = len(lines) - self.np = nlines - 1 - nv = len(vars) - vv = [] - for n in range(nv): - nm = vars[n].split() - if n < nv - 1 or (len(nm) > 0 and nm[0].isalnum()): - vv.append(nm[0]) - else: - break - nv = len(vv) - vars = vv - fdata = zeros((nv, self.np),'d') - for n in range(self.np): - v = string.split(lines[n+1],',') - for j in range(nv): - try: - fdata[j,n] = float(v[j]) - except: - fdata[j,n] = 0.0 - - self.nsp = self.g.nSpecies() - self.y = zeros(self.nsp,'d') - self.data = zeros((self.nsp+6,self.np),'d') - self.data[0,:] = fdata[0,:] - self.label = ['-']*(self.nsp+6) - self.label[0] = vars[0] - w = [] - for n in range(1,nv-1): - try: - k = self.g.speciesIndex(vars[n]) - except: - k = -1 - v2 = vars[n] - if v2 == 'T': - self.data[T_LOC,:] = fdata[n,:] - self.label[T_LOC] = vars[n] - w.append(('T', self.newplot, 'check', self.loc, T_LOC)) - elif v2 == 'P': - self.data[P_LOC,:] = fdata[n,:] - self.label[P_LOC] = vars[n] - w.append((vars[n], self.newplot, 'check', self.loc, P_LOC)) - elif v2 == 'u': - self.data[U_LOC,:] = fdata[n,:] - self.label[U_LOC] = vars[n] - w.append((vars[n], self.newplot, 'check', self.loc, U_LOC)) - elif v2 == 'V': - self.data[V_LOC,:] = fdata[n,:] - self.label[V_LOC] = vars[n] - w.append((vars[n], self.newplot, 'check', self.loc, V_LOC)) - elif k >= 0: - self.data[k+Y_LOC,:] = fdata[n,:] - self.label[k+Y_LOC] = vars[n] - w.append((vars[n], self.newplot, 'check', self.loc, k + Y_LOC)) - - if self.data[P_LOC,0] == 0.0: - self.data[P_LOC,:] = ones(self.np,'d')*OneAtm - print 'Warning: no pressure data. P set to 1 atm.' - - self.sc.config(cnf={'from':0,'to':self.np-1}) - if self.loc.get() <= 0: - self.loc.set(self.lastloc) - self.updateplot() - - self.vars = w - #self.makeMenu() - self.scframe.grid(row=5,column=0,columnspan=10) - - - def pickSoln(self): - self.solnid.set(self.solns[self.whichsoln.get()]['id']) - self.soln = self.solns[self.whichsoln.get()] -# self.t.destroy() - self.importData() - - - def importData(self): - - self.lastloc = self.loc.get() - if self.lastloc <= 0: self.lastloc = T_LOC - self.vars = [] - self.zdata = None - self.ydata = None - if self.plt: - self.plt.destroy() - - self.nsp = self.g.nSpecies() - self.label = ['-']*(self.nsp + 6) - - self.y = zeros(self.nsp,'d') - gdata = self.soln.child('flowfield/grid_data') - xp = self.soln.child('flowfield').children('float') - p = 0.0 - for x in xp: - if x['title'] == 'pressure': - p = float(x.value()) - fa = gdata.children('floatArray') - self.np = int(fa[0]['size']) - - self.data = zeros((self.nsp+6,self.np),'d') - w = [] - for f in fa: - t = f['title'] - try: - k = self.g.speciesIndex(t) - except: - k = -1 - v = XML.getFloatArray(f) - if t == 'z' or t == 't': - self.data[0,:] = v - self.label[0] = t - elif k >= 0: - self.data[k + Y_LOC] = v - self.label[k + Y_LOC] = t - w.append((t, self.newplot, 'check', self.loc, k + Y_LOC)) - elif t == 'T': - self.data[T_LOC,:] = v - self.label[T_LOC] = t - w.append((t, self.newplot, 'check', self.loc, T_LOC)) - elif t == 'u': - self.data[U_LOC,:] = v - self.label[U_LOC] = t - w.append((t, self.newplot, 'check', self.loc, U_LOC)) - elif t == 'V': - self.data[V_LOC,:] = v - self.label[V_LOC] = t - w.append((t, self.newplot, 'check', self.loc, V_LOC)) - - self.data[P_LOC,:] = ones(self.np,'d')*p - self.label[P_LOC] = 'P (Pa)' - self.sc.config(cnf={'from':0,'to':self.np-1}) - if self.loc.get() <= 0: - self.loc.set(self.lastloc) - self.updateplot() - - self.vars = w - self.scframe.grid(row=5,column=0,columnspan=10) - - - def hide(self): - #self.vis.set(0) - self.master.withdraw() - #if self.pltwhat: self.pltwhat.withdraw() - - def show(self, e=None): - self.master.deiconify() - - def updateState(self, e=None): - n = self.n.get() - if self.plt: self.plt.update() - - for k in range(self.nsp): - self.y[k] = self.data[k+Y_LOC,n] - - self.top.thermo.checkTPBoxes() - self.mix.setMass(self.y) - self.mix.set(temperature = self.data[T_LOC,n], - pressure = self.data[P_LOC,n]) - - self.top.update() - - def newplot(self,e=0): - loc = self.loc.get() - self.zdata = self.data[0,:] - self.ydata = self.data[loc,:] - npts = len(self.zdata) - - ylog = 0 - if loc >= Y_LOC: - for n in range(npts): - if self.ydata[n] <= 0.0: - #print n, self.ydata[n] - self.ydata[n] = 1.0e-20 - self.ydata = num.log10(self.ydata) - ylog = 1 - - self.gdata = [] - zmin = self.zdata[0] - zmax = self.zdata[-1] - for n in range(npts): - self.gdata.append((self.zdata[n],self.ydata[n])) - - ymin, ymax, dtick = plotLimits(self.ydata) - if loc > 0: - self.plt = DataGraph(self.gr,self.data, 0, loc, - title='', - label=(self.label[0],self.label[loc]), - logscale=(0,ylog), - pixelX=500,pixelY=400) - self.plt.canvas.config(bg='white') - self.plt.grid(row=1,column=0,columnspan=2,sticky=W+E) - n = self.n.get() - self.gdot = self.plt.plot(n,'red') - - def updateplot(self,event=None): - if self.data == None: return - - if self.zdata == None: - self.newplot() - - n = self.n.get() - self.pnt = self.zdata[n], self.ydata[n] - if hasattr(self, 'gdot'): - self.plt.delete(self.gdot) - self.gdot = self.plt.plot(n,'red') - - - def plotLimits(self, xy): - ymax = -1.e10 - ymin = 1.e10 - for x, y in xy: - if y > ymax: ymax = y - if y < ymin: ymin = y - - dy = abs(ymax - ymin) - if dy < 0.2*ymin: - ymin = ymin*.9 - ymax = ymax*1.1 - dy = abs(ymax - ymin) - else: - ymin = ymin - 0.1*dy - ymax = ymax + 0.1*dy - dy = abs(ymax - ymin) - - p10 = math.floor(math.log10(0.1*dy)) - fctr = math.pow(10.0, p10) - mm = [2.0, 2.5, 2.0] - i = 0 - while dy/fctr > 5: - fctr = mm[i % 3]*fctr - i = i + 1 - ymin = fctr*math.floor(ymin/fctr) - ymax = fctr*(math.floor(ymax/fctr + 1)) - return (ymin, ymax, fctr) diff --git a/interfaces/python/MixMaster/DataGraph.py b/interfaces/python/MixMaster/DataGraph.py deleted file mode 100644 index 2b4e76a40..000000000 --- a/interfaces/python/MixMaster/DataGraph.py +++ /dev/null @@ -1,229 +0,0 @@ - -from Tkinter import * -import math -from Cantera.num import * - -def plotLimits(ypts, f=0.0, ndiv=5, logscale=0): - """Return plot limits that""" - if logscale: - threshold = 1.0e-19 - else: - threshold = -1.0e20 - ymax = -1.e20 - ymin = 1.e20 - for y in ypts: - if y > ymax: ymax = y - if y < ymin and y > threshold: ymin = y - - dy = abs(ymax - ymin) - - if logscale: - ymin = math.floor(math.log10(ymin)) - ymax = math.floor(math.log10(ymax))+1 - fctr = 1.0 - -## if dy < 0.2*ymin: -## ymin = ymin*.9 -## ymax = ymax*1.1 -## dy = abs(ymax - ymin) -## else: - else: - ymin = ymin - f*dy - ymax = ymax + f*dy - dy = abs(ymax - ymin) - - try: - p10 = math.floor(math.log10(0.1*dy)) - fctr = math.pow(10.0, p10) - except: - return (ymin -1.0, ymax + 1.0, 1.0) - mm = [2.0, 2.5, 2.0] - i = 0 - while dy/fctr > ndiv: - fctr = mm[i % 3]*fctr - i = i + 1 - ymin = fctr*math.floor(ymin/fctr) - ymax = fctr*(math.floor(ymax/fctr+0.999)) - - return (ymin, ymax, fctr) - - -class DataGraph(Frame): - def __init__(self,master, - data, ix=0, iy=0, - title='', - label = ('x-axis','y-axis'), - logscale = (0,0), - pixelX=500, - pixelY=500): - self.logscale = logscale - self.data = data - self.ix = ix - self.iy = iy - self.minX, self.maxX, self.dx = plotLimits(data[ix,:], - logscale=self.logscale[0]) - self.minY, self.maxY, self.dy = plotLimits(data[iy,:], - logscale=self.logscale[1]) - - Frame.__init__(self,master, relief=RIDGE, bd=2) - self.title = Label(self,text=' ') - self.title.grid(row=0,column=1,sticky=W+E) - self.graph_w, self.graph_h = pixelX - 120, pixelY - 70 - self.origin = (100, 20) - self.canvas = Canvas(self, - width=pixelX, - height=pixelY, - relief=SUNKEN,bd=1) - id = self.canvas.create_rectangle(self.origin[0],self.origin[1], - pixelX-20,pixelY-50) - self.canvas.grid(row=1,column=1,rowspan=2,sticky=N+S+E+W) - self.last_points=[] - self.ticks(self.minX, self.maxX, self.dx, - self.minY, self.maxY, self.dy, 10) - self.screendata() - self.draw() - self.canvas.create_text(self.origin[0] + self.graph_w/2, - self.origin[1] + self.graph_h + 30, - text=label[0],anchor=N) - self.canvas.create_text(self.origin[0] - 50, - self.origin[1] + self.graph_h/2, - text=label[1],anchor=E) - - - def writeValue(self, y): - yval = '%15.4f' % (y) - self.title.config(text = yval) - - def delete(self, ids): - for id in ids: - self.canvas.delete(id) - - def screendata(self): - self.xdata = array(self.data[self.ix,:]) - self.ydata = array(self.data[self.iy,:]) - npts = len(self.ydata) - if self.logscale[0] > 0: - self.xdata = log10(self.xdata) - if self.logscale[1] > 0: - self.ydata = log10(self.ydata) - f = float(self.graph_w)/(self.maxX-self.minX) - self.xdata = (self.xdata - self.minX)*f + self.origin[0] - f = float(self.graph_h)/(self.maxY-self.minY) - self.ydata = (self.maxY - self.ydata)*f + self.origin[1] - - def toscreen(self,x,y): - if self.logscale[0] > 0: - x = log10(x) - if self.logscale[1] > 0: - y = log10(y) - f = float(self.graph_w)/(self.maxX-self.minX) - xx = (x - self.minX)*f + self.origin[0] - f = float(self.graph_h)/(self.maxY-self.minY) - yy = (self.maxY - y)*f + self.origin[1] - return (xx, yy) - - def move(self, id, newpos, oldpos): - dxpt = (newpos[0] - oldpos[0])/(self.maxX-self.minX)*self.graph_w - dypt = -(newpos[1] - oldpos[1])/(self.maxY-self.minY)*self.graph_h - self.canvas.move(id, dxpt, dypt) - self.writeValue(newpos[1]) - - def plot(self,n,color='black'): - xpt, ypt = self.toscreen(self.data[self.ix,n], - self.data[self.iy,n]) - #xpt = (x-self.minX)/(self.maxX-self.minX)*float(self.graph_w) + self.origin[0] - #ypt = (self.maxY-y)/(self.maxY-self.minY)*float(self.graph_h) + self.origin[1] - id_ycross = self.canvas.create_line(xpt,self.graph_h+self.origin[1],xpt,self.origin[1],fill = 'gray') - id_xcross = self.canvas.create_line(self.origin[0],ypt,self.graph_w+self.origin[0],ypt,fill = 'gray') - id = self.canvas.create_oval(xpt-2,ypt-2,xpt+2,ypt+2,fill=color) - #self.writeValue(y) - s = '(%g, %g)' % (self.data[self.ix,n],self.data[self.iy,n]) - if n > 0 and self.data[self.iy,n] > self.data[self.iy,n-1]: - idt = self.canvas.create_text(xpt+5,ypt+5,text=s,anchor=NW) - else: - idt = self.canvas.create_text(xpt+5,ypt-5,text=s,anchor=SW) - - return [id,id_xcross,id_ycross, idt] - - def draw(self,color='red'): - npts = len(self.xdata) - for n in range(1,npts): - self.canvas.create_line(self.xdata[n-1],self.ydata[n-1], - self.xdata[n],self.ydata[n],fill=color) - - def addLabel(self, y, orient=0): - if orient==0: - xpt, ypt = self.toscreen(y, 1.0) - ypt = self.origin[1] + self.graph_h + 5 - self.canvas.create_text(xpt,ypt,text=y,anchor=N) - else: - xpt, ypt = self.toscreen(self.minX, y) - xpt = self.origin[0] - 5 - self.canvas.create_text(xpt,ypt,text=y,anchor=E) - def addLegend(self,text,color=None): - m=Message(self,text=text,width=self.graph_w-10) - m.pack(side=BOTTOM) - if color: - m.config(fg=color) - - def pauseWhenFinished(self): - self.wait_window() - - def minorTicks(self, x0, x1, y, n, size, orient=0): - xtick = x0 - dx = (x1 - x0)/float(n) - if orient == 0: - while xtick <= x1: - xx, yy = self.toscreen(xtick, y) - self.canvas.create_line(xx,yy, - xx,yy-size) - xtick += dx - else: - while xtick <= x1: - xx, yy = self.toscreen(y, xtick) - self.canvas.create_line(xx,yy, - xx+size,yy) - xtick += dx - - - def ticks(self, xmin, xmax, dx, ymin, ymax, dy, size): - - if self.logscale[0]: - xmin = math.pow(10.0,xmin) - xmax = math.pow(10.0,xmax) - if self.logscale[1]: - ymin = math.pow(10.0,ymin) - ymax = math.pow(10.0,ymax) - - n = 5 - ytick = ymin - while ytick <= ymax: - xx, yy = self.toscreen(xmin, ytick) - self.canvas.create_line(xx, yy, xx + size,yy) - self.addLabel(ytick,1) - xx, yy = self.toscreen(xmax, ytick) - self.canvas.create_line(xx, yy, xx - size,yy) - ytick0 = ytick - if self.logscale[1]: - ytick *= 10.0 - n = 10 - else: ytick = ytick + dy - if ytick <= ymax: - self.minorTicks(ytick0, ytick, xmin, n, 5, 1) - self.minorTicks(ytick0, ytick, xmax, n, -5, 1) - - n = 5 - xtick = xmin - while xtick <= xmax: - xx, yy = self.toscreen(xtick, ymin) - self.canvas.create_line(xx, yy, xx, yy - size) - self.addLabel(xtick,0) - xx, yy = self.toscreen(xtick, ymax) - self.canvas.create_line(xx, yy, xx, yy + size) - if self.logscale[0]: - xtick *= 10.0 - n = 10 - else: xtick = xtick + dx - if xtick <= xmax: - self.minorTicks(xtick - dx, xtick, ymin, n, 5, 0) - self.minorTicks(xtick - dx, xtick, ymax, n, -5, 0) diff --git a/interfaces/python/MixMaster/Edit.py b/interfaces/python/MixMaster/Edit.py deleted file mode 100644 index d95b50aae..000000000 --- a/interfaces/python/MixMaster/Edit.py +++ /dev/null @@ -1,193 +0,0 @@ -from Tkinter import * - -from ElementFrame import getElements -from utilities import handleError -from Cantera import * -from config import * -from SpeciesFrame import getSpecies - -def testit(): - pass - -class EditFrame(Frame): - - def redraw(self): - try: - self.eframe.destroy() - self.sframe.destroy() - self.rframe.destroy() - except: - pass - self.addElementFrame() - self.addSpeciesFrame() - self.addReactionFrame() - - def __init__(self, master, app): - Frame.__init__(self, master) - self.mix = app.mix - print self.mix, dir(self.mix) - self.app = app - self.master = master - self.master.title("Cantera Mechanism Editor") - self.redraw() - - def addReactionFrame(self): - self.rframe = Frame(self) - self.rframe.config(relief=GROOVE,bd=4) - self.rframe.grid(row=2,column=0,columnspan=10,sticky=E+W) - b=Button(self.rframe,text='Reactions',command=testit) - b.grid(column=5, row=0) - - def addElementFrame(self): - self.eframe = Frame(self) - self.eframe.config(relief=GROOVE,bd=4) - self.eframe.grid(row=0,column=0,columnspan=10,sticky=E+W) - self.element_labels = [] - n = 0 - for el in self.mix._mech.elementNames(): - x = Label(self.eframe,text=el,fg='darkblue') - x.grid(column = n, row=0) - self.element_labels.append(x) - n = n + 1 - b=Button(self.eframe,text='Element',command=self.chooseElements, default=ACTIVE) - b.grid(column=0, row=1, columnspan=10) - - - def addSpeciesFrame(self): - self.sframe = Frame(self) - self.sframe.config(relief=GROOVE,bd=4) - self.sframe.grid(row=1,column=0,columnspan=10,sticky=E+W) - r = 0 - c = 0 - splist = self.app.species - self.spcheck = [] - self.spec = [] - for i in range(self.app.mech.nSpecies()): - self.spec.append(IntVar()) - self.spec[i].set(1) - self.spcheck.append( Checkbutton(self.sframe, - text=splist[i].name, - variable=self.spec[i], - onvalue = 1, offvalue = 0) ) - self.spcheck[i].grid(row = r, column = c, sticky = N+W) - self.spcheck[i].bind("", self.editSpecies) - c = c + 1 - if c > 4: - c, r = 0, r + 1 - - def getspecies(self): - print getSpecies(self.mix.speciesNames(), - self.mix.speciesNames()) - - def editSpecies(self, event=None): - e = Toplevel(event.widget.master) - w = event.widget - txt = w.cget('text') - sp = self.app.mix.species[txt] - - # name, etc. - e1 = Frame(e, relief=FLAT) - self.addEntry(e1,'Name',0,0,sp.name) - self.addEntry(e1,'ID Tag',1,0,sp.id) - self.addEntry(e1,'Phase',2,0,sp.phase) - e1.grid(row=0,column=0) - - # elements - elframe = Frame(e) - elframe.grid(row=1,column=0) - Label(elframe,text='Elemental Composition').grid(row=0,column=0,columnspan=2,sticky=E+W) - - i = 0 - for el in self.app.mech.elementNames(): - self.addEntry(elframe,el,i,0,self.mech.nAtoms(sp, el)) - i = i + 1 - - # thermo - thframe = Frame(e) - thframe.grid(row=0,rowspan=2,column=1) - thframe.config(relief=GROOVE,bd=4) - i = 0 - Label(thframe,text='Thermodynamic Properties').grid(row=0, - column=0, columnspan=4, sticky=E+W) - if isinstance(sp.thermoParam(),NasaPolynomial): - Label(thframe,text='Parametrization:').grid(row=1,column=1) - self.addEntry(thframe,'',2,0,'NasaPolynomial') - Label(thframe,text='Temperatures (min, mid, max):').grid(row=3,column=1) - self.addEntry(thframe,'',4,0,`sp.minTemp`) - self.addEntry(thframe,'',5,0,`sp.midTemp`) - self.addEntry(thframe,'',6,0,`sp.maxTemp`) - low = Frame(thframe) - low.config(relief=GROOVE,bd=4) - low.grid(row=1,rowspan=6,column=3,columnspan=2) - Label(low,text='Coefficients for the Low\n Temperature Range').grid(row=0,column=0,columnspan=2,sticky=E+W) - c = sp.thermoParam().coefficients(sp.minTemp) - for j in range(7): - self.addEntry(low,'a'+`j`,j+3,0,`c[j]`) - high = Frame(thframe) - high.config(relief=GROOVE,bd=4) - high.grid(row=1,rowspan=6,column=5,columnspan=2) - Label(high,text='Coefficients for the High\n Temperature Range').grid(row=0,column=0,columnspan=2,sticky=E+W) - c = sp.thermoParam().coefficients(sp.maxTemp) - for j in range(7): - self.addEntry(high,'a'+`j`,j+3,0,`c[j]`) - - com = Frame(e) - com.grid(row=10,column=0,columnspan=5) - ok = Button(com,text='OK',default=ACTIVE) - ok.grid(row=0,column=0) - ok.bind('<1>',self.modifySpecies) - Button(com,text='Cancel',command=e.destroy).grid(row=0,column=1) - self.especies = e - - def modifySpecies(self,event=None): - button = event.widget - e = self.especies - for fr in e.children.values(): - for item in fr.children.values(): - try: - print item.cget('selection') - except: - pass - e.destroy() - - def addEntry(self,master,name,row,column,text): - if name: - Label(master, text=name).grid(row=row, column=column) - nm = Entry(master) - nm.grid(row=row, column=column+1) - nm.insert(END,text) - - def chooseElements(self): - oldel = self.mix.g.elementNames() - newel = getElements(self.mix.g.elementNames()) - removeList = [] - for el in oldel: - if not el in newel: - removeList.append(el) - #self.app.mech.removeElements(removeList) - addList = [] - for el in newel: - if not el in oldel: - addList.append(el) - #self.app.mech.addElements(addList) - try: - self.redraw() - self.app.makeWindows() - except: - handleError('Edit err') - - self.app.mix = IdealGasMixture(self.app.mech) - self.mix = self.app.mix - nn = self.mix.speciesList[0].name - self.mix.set(temperature = 300.0, pressure = 101325.0, moles = {nn:1.0}) - for label in self.element_labels: - label.destroy() - self.element_labels = [] - n = 0 - for el in self.mix._mech.elementList(): - x = Label(self.eframe,text=el.symbol(),fg='darkblue') - x.grid(column = n, row=0) - self.element_labels.append(x) - n = n + 1 - - self.app.makeWindows() diff --git a/interfaces/python/MixMaster/ElementFrame.py b/interfaces/python/MixMaster/ElementFrame.py deleted file mode 100644 index e0c0a5ed9..000000000 --- a/interfaces/python/MixMaster/ElementFrame.py +++ /dev/null @@ -1,182 +0,0 @@ -# -# function getElements displays a periodic table, and returns a list of -# the selected elements -# - -from Tkinter import * -from types import * -import tkMessageBox -import string - -from Cantera import * - -# (row,column) positions in the periodic table -_pos = {'H':(1,1), 'He':(1,18), - 'Li':(2,1), 'Be':(2,2), - 'B':(2,13), 'C':(2,14), 'N':(2,15), 'O':(2,16), 'F':(2,17), 'Ne':(2,18), - 'Na':(3,1), 'Mg':(3,2), - 'Al':(3,13), 'Si':(3,14), 'P':(3,15), 'S':(3,16), 'Cl':(3,17), 'Ar':(3,18), - 'K':(4,1), 'Ca':(4,2), - 'Sc':(4,3), 'Ti':(4,4), 'V':(4,5), 'Cr':(4,6), 'Mn':(4,7), 'Fe':(4,8), - 'Co':(4,9), 'Ni':(4,10), 'Cu':(4,11), 'Zn':(4,12), - 'Ga':(4,13), 'Ge':(4,14), 'As':(4,15), 'Se':(4,16), 'Br':(4,17), 'Kr':(4,18), - 'Rb':(5,1), 'Sr':(5,2), - 'Y':(5,3), 'Zr':(5,4), 'Nb':(5,5), 'Mo':(5,6), 'Tc':(5,7), 'Ru':(5,8), - 'Rh':(5,9), 'Pd':(5,10), 'Ag':(5,11), 'Cd':(5,12), - 'In':(5,13), 'Sn':(5,14), 'Sb':(5,15), 'Te':(5,16), 'I':(5,17), 'Xe':(5,18) - } - -class PeriodicTable(Frame): - - def __init__(self, master, selected=[]): - Frame.__init__(self,master) - self.master = master - self.control = Frame(self) - self.control.config(relief=GROOVE,bd=4) - Button(self.control, text = 'Display',command=self.show).pack(fill=X,pady=3, padx=10) - Button(self.control, text = 'Clear',command=self.clear).pack(fill=X,pady=3, padx=10) - Button(self.control, text = ' OK ',command=self.get).pack(side=BOTTOM, - fill=X,pady=3, padx=10) - Button(self.control, text = 'Cancel',command=self.master.quit).pack(side=BOTTOM, - fill=X,pady=3, padx=10) - self.entries = Frame(self) - self.entries.pack(side=LEFT) - self.control.pack(side=RIGHT,fill=Y) - self.c = {} - self.element = {} - self.selected = selected - n=0 - ncol = 8 - for el in _pos.keys(): - self.element[el] = Frame(self.entries) - self.element[el].config(relief=GROOVE, bd=4, bg=self.color(el)) - self.c[el] = Button(self.element[el],text=el,bg=self.color(el),width=3,relief=FLAT) - self.c[el].pack() - self.c[el].bind("",self.setColors) - self.element[el].grid(row=_pos[el][0]-1, column = _pos[el][1]-1,sticky=W+N+E+S) - n = n + 1 - Label(self.entries,text='select the elements to be included, and then press OK.\nTo view the properties of the selected elements, press Display ').grid(row=0, column=2, columnspan=10, sticky=W) - - - def select(self, el): - e = string.capitalize(el) - self.c[e]['relief'] = RAISED - self.c[e]['bg'] = self.color(e, sel=1) - - def deselect(self, el): - e = string.capitalize(el) - self.c[e]['relief'] = FLAT - self.c[e]['bg'] = self.color(e, sel=0) - - def selectElements(self,ellist): - for el in ellist: - ename = el - self.select(ename) - - def setColors(self,event): - el = event.widget['text'] - if event.widget['relief'] == RAISED: - event.widget['relief'] = FLAT - back = self.color(el, sel=0) - elif event.widget['relief'] == FLAT: - event.widget['relief'] = RAISED - back = self.color(el, sel=1) - event.widget['bg'] = back - - def color(self, el, sel=0): - _normal = ['#88dddd','#dddd88','#dd8888'] - _selected = ['#aaffff','#ffffaa','#ffaaaa'] - row, column = _pos[el] - if sel: list = _selected - else: list = _normal - if column < 3: - return list[0] - elif column > 12: - return list[1] - else: - return list[2] - - def show(self): - elnames = _pos.keys() - elnames.sort() - selected = [] - for el in elnames: - if self.c[el]['relief'] == RAISED: - selected.append(periodicTable[el]) - showElementProperties(selected) - - def get(self): - self.selected = [] - names = _pos.keys() - names.sort() - for el in names: - if self.c[el]['relief'] == RAISED: - self.selected.append(periodicTable[el]) - #self.master.quit()' - self.master.destroy() - - def clear(self): - for el in _pos.keys(): - self.c[el]['bg'] = self.color(el, sel=0) - self.c[el]['relief'] = FLAT - -class ElementPropertyFrame(Frame): - def __init__(self,master,ellist): - Frame.__init__(self,master) - n = 1 - ellist.sort() - Label(self,text='Name').grid(column=0,row=0,sticky=W+S,padx=10,pady=10) - Label(self,text='Atomic \nNumber').grid(column=1,row=0,sticky=W+S,padx=10,pady=10) - Label(self, - text='Atomic \nWeight').grid(column=2, - row=0, - sticky=W+S, - padx=10, - pady=10) - for el in ellist: - Label(self, - text=el.name).grid(column=0, - row=n, - sticky=W, - padx=10) - Label(self, - text=`el.atomicNumber`).grid(column=1, - row=n, - sticky=W, - padx=10) - Label(self, - text=`el.atomicWeight`).grid(column=2, - row=n, - sticky=W, - padx=10) - n = n + 1 - - -# utility functions - -def getElements(ellist=None): - master = Toplevel() - master.title('Periodic Table of the Elements') - t = PeriodicTable(master) - if ellist: t.selectElements(ellist) - t.pack() - t.focus_set() - t.grab_set() - t.wait_window() - try: - master.destroy() - except TclError: - pass - return t.selected - - -# display table of selected element properties in a window -def showElementProperties(ellist): - m = Tk() - m.title('Element Properties') - elem = [] - ElementPropertyFrame(m, ellist).pack() - - -if __name__ == "__main__": - print getElements() diff --git a/interfaces/python/MixMaster/GraphFrame.py b/interfaces/python/MixMaster/GraphFrame.py deleted file mode 100644 index d473cb41d..000000000 --- a/interfaces/python/MixMaster/GraphFrame.py +++ /dev/null @@ -1,128 +0,0 @@ - -from Tkinter import * -import math - -class Graph(Frame): - def __init__(self,master,title,minX,maxX,minY,maxY,pixelX=250,pixelY=250): - Frame.__init__(self,master, relief=RIDGE, bd=2) - # self.pack() - self.title = Label(self,text=' ') - self.title.grid(row=0,column=1,sticky=W+E) - self.graph_w, self.graph_h = pixelX, pixelY - self.maxX, self.maxY = maxX, maxY #float(math.floor(maxX + 1)), \ - #float(math.floor(maxY + 1)) - self.minX, self.minY = minX, minY # float(math.floor(minX)), float(math.floor(minY)) - self.canvas = Canvas(self, - width=self.graph_w, - height=self.graph_h, - relief=SUNKEN,bd=1) - ymintext = "%8.1f" % (self.minY) - ymaxtext = "%8.1f" % (self.maxY) - self.ml=Label(self, text=ymintext) - self.mr=Label(self, text=ymaxtext) - self.ml.grid(row=2,column=0,sticky=S+E) - self.mr.grid(row=1,column=0,sticky=N+E) - self.canvas.grid(row=1,column=1,rowspan=2,sticky=N+S+E+W) - self.last_points=[] - - - def writeValue(self, y): - yval = '%15.4f' % (y) - self.title.config(text = yval) - - def delete(self, ids): - for id in ids: - self.canvas.delete(id) - - def move(self, id, newpos, oldpos): - dxpt = (newpos[0] - oldpos[0])/(self.maxX-self.minX)*self.graph_w - dypt = -(newpos[1] - oldpos[1])/(self.maxY-self.minY)*self.graph_h - self.canvas.move(id, dxpt, dypt) - self.writeValue(newpos[1]) - - def plot(self,x,y,color='black'): - xpt = (x-self.minX)/(self.maxX-self.minX)*float(self.graph_w) + 1.5 - ypt = (self.maxY-y)/(self.maxY-self.minY)*float(self.graph_h) - 1.5 - id_ycross = self.canvas.create_line(xpt,self.graph_h,xpt,0,fill = 'gray') - id_xcross = self.canvas.create_line(0,ypt,self.graph_w,ypt,fill = 'gray') - id = self.canvas.create_oval(xpt-2,ypt-2,xpt+2,ypt+2,fill=color) - self.writeValue(y) - return [id,id_xcross,id_ycross] - - def reset(self,minX,maxX,minY,maxY): - self.maxX, self.maxY = maxX, maxY - self.minX, self.minY = minX, minY - self.canvas.destroy() - self.canvas = Canvas(self, - width=self.graph_w, - height=self.graph_h, - relief=SUNKEN,bd=1) - self.canvas.create_text(4,2,text=self.maxY,anchor=NW) - self.canvas.create_text(4,self.graph_h,text=self.minY,anchor=SW) - self.ml["text"] = `minX` - self.mr["text"] = `maxX` - self.canvas.pack() - self.last_points = [] - - def join(self,point_list): - i = 0 - for pt in point_list: - x, y, color = pt - if self.last_points == []: - last_x, last_y, last_color = pt - else: - last_x, last_y, last_color = self.last_points[i] - i = i + 1 - xpt = (x - self.minX)/(float(self.maxX - self.minX)/self.graph_w) + 1.5 - ypt = (self.maxY-y)/(float(self.maxY - self.minY)/self.graph_h) - 1.5 - last_xpt = (last_x - self.minX)/(float(self.maxX - self.minX)/self.graph_w) + 1.5 - last_ypt = (self.maxY-last_y)/(float(self.maxY - self.minY)/self.graph_h) - 1.5 - self.canvas.create_line(last_xpt,last_ypt, - xpt,ypt,fill=color) - self.last_points = point_list - self.canvas.update() - return - - - def addLegend(self,text,color=None): - m=Message(self,text=text,width=self.graph_w-10) - m.pack(side=BOTTOM) - if color: - m.config(fg=color) - - def pauseWhenFinished(self): - self.wait_window() - - -if __name__=='__main__': - root= Tk() - g = Graph(root,'graph1',0,10,0.01,120) - h = Graph(root,'graph2',0,15,0,20000) - g.pack(side=LEFT) - h.pack(side=RIGHT) - - #root.protocol("WM_DELETE_WINDOW", root.destroy()) - j = Graph(root,'Graph',0,1000,0,2000) - j.pack() - - j.plot(0, 0, color='red') - j.last_points = [ (0, 0, 'red') ] - for i in range(100): - j.join( [ ( (i*10),(i*10+500), 'red' ) ] ) - - - g.addLegend('An example of the GraphFrame') - h.addLegend('This is where the legend goes') - for i in range(100): - if root: - x,y = float(i)/10, i - g.plot(x,y,color='red') - h.plot(i,i**2)#(0,0) - #h.join([(i,i**2,'black')]) - else: - break - - #print("finished") - g.pauseWhenFinished() - h.pauseWhenFinished() - print g diff --git a/interfaces/python/MixMaster/ImportFrame.py b/interfaces/python/MixMaster/ImportFrame.py deleted file mode 100644 index 6208aa197..000000000 --- a/interfaces/python/MixMaster/ImportFrame.py +++ /dev/null @@ -1,123 +0,0 @@ -import os, math -from Tkinter import * -from Cantera import * -#from Cantera.ck2ctml import ck2ctml -from tkFileDialog import askopenfilename - -class ImportFrame(Frame): - def __init__(self,top): - self.master = Toplevel() - self.master.title('Convert and Import CK File') - self.master.protocol("WM_DELETE_WINDOW",self.hide) - - Frame.__init__(self,self.master) - self.config(relief=GROOVE, bd=4) - self.top = top - self.infile = StringVar() - - Label(self,text="Input File").grid(row=0,column=0) - Entry(self, width=40, - textvariable=self.infile).grid(column=1,row=0) - Button(self, text='Browse', - command=self.browseForInput).grid(row=0,column=2) - - self.thermo = StringVar() - Label(self,text="Thermodynamic Database").grid(row=1,column=0) - Entry(self, width=40, - textvariable=self.thermo).grid(column=1,row=1) - Button(self, text='Browse', - command=self.browseForThermo).grid(row=1,column=2) - - - self.transport = StringVar() - Label(self,text="Transport Database").grid(row=2,column=0) - Entry(self, width=40, - textvariable=self.transport).grid(column=1,row=2) - Button(self, text='Browse', - command=self.browseForTransport).grid(row=2,column=2) - - bframe = Frame(self) - bframe.config(relief=GROOVE, bd=1) - bframe.grid(row=100,column=0) - Button(bframe, text='OK', width=8, command=self.importfile).grid(row=0,column=0) - self.grid(column=0,row=0) - Button(bframe, text='Cancel', width=8, command=self.hide).grid(row=0,column=1) - self.grid(column=0,row=0) - self.hide() - - def browseForInput(self, e=None): - pathname = askopenfilename( - filetypes=[("Reaction Mechanism Files", - ("*.inp","*.mech","*.ck2")), - ("All Files", "*.*")]) - if pathname: - self.infile.set(pathname) - self.show() - - def browseForThermo(self, e=None): - pathname = askopenfilename( - filetypes=[("Thermodynamic Databases", - ("*.dat","*.inp","*.therm")), - ("All Files", "*.*")]) - if pathname: - self.thermo.set(pathname) - self.show() - - def browseForTransport(self, e=None): - pathname = askopenfilename( - filetypes=[("Transport Databases", "*.dat"), - ("All Files", "*.*")]) - if pathname: - self.transport.set(pathname) - self.show() - - - def importfile(self): - ckfile = self.infile.get() - thermdb = self.thermo.get() - trandb = self.transport.get() - p = os.path.normpath(os.path.dirname(ckfile)) - fname = os.path.basename(ckfile) - ff = os.path.splitext(fname) - nm = "" - if len(ff) > 1: nm = ff[0] - else: nm = ff - outfile = p+os.sep+nm+'.xml' - try: - print 'not supported.' - #ck2ctml(infile = ckfile, thermo = thermdb, - # transport = trandb, outfile = outfile, - # id = nm) - self.hide() - return - - except: - print 'Errors were encountered. See log file ck2ctml.log' - self.hide() - return - - self.top.loadmech(nm,outfile,1) - self.hide() - -## cmd = 'ck2ctml -i '+ckfile+' -o '+outfile -## if thermdb <> "": -## cmd += ' -t '+thermdb -## if trandb <> "": -## cmd += ' -tr '+trandb -## cmd += ' -id '+nm -## ok = os.system(cmd) -## if ok == 0: -## self.top.loadmech(nm,outfile,1) - - - def hide(self): - #self.vis.set(0) - self.master.withdraw() - - def show(self): - #v = self.vis.get() - #if v == 0: - # self.hide() - # return - - self.master.deiconify() diff --git a/interfaces/python/MixMaster/KineticsFrame.py b/interfaces/python/MixMaster/KineticsFrame.py deleted file mode 100644 index 80728b72d..000000000 --- a/interfaces/python/MixMaster/KineticsFrame.py +++ /dev/null @@ -1,417 +0,0 @@ -import os, math -from Tkinter import * -from Cantera import * - -from SpeciesInfo import SpeciesInfo -from Cantera import rxnpath -import webbrowser - -_CUTOFF = 1.e-15 -_ATOL = 1.e-15 -_RTOL = 1.e-7 - -def showsvg(): - f = open('_rp_svg.html','w') - f.write('\n') - f.close() - webbrowser.open('file:///'+os.getcwd()+'/_rp_svg.html') - -def showpng(): - f = open('_rp_png.html','w') - f.write('\n') - f.close() - webbrowser.open('file:///'+os.getcwd()+'/_rp_png.html') - - -class KineticsFrame(Frame): - def __init__(self,master): - Frame.__init__(self,master) - self.config(relief=FLAT, bd=4) - self.top = self.master.top - self.controls=Frame(self) - self.hide = IntVar() - self.hide.set(0) - self.comp = IntVar() - self.comp.set(2) - self.controls.grid(column=1,row=0,sticky=W+E+N) - self.makeControls() - mf = self.master - - def makeControls(self): - Radiobutton(self.controls,text='Creation Rates', - variable=self.comp,value=0, - command=self.show).grid(column=0,row=0,sticky=W) - Radiobutton(self.controls,text='Destruction Rates', - variable=self.comp,value=1, - command=self.show).grid(column=0,row=1,sticky=W) - Radiobutton(self.controls,text='Net Production Rates', - variable=self.comp,value=2, - command=self.show).grid(column=0,row=2,sticky=W) - - def show(self): - mf = self.master - mf.active = self - c = self.comp.get() - mix = self.top.mix - g = mix.g - if c == 0: - mf.var.set("Creation Rates") - #mf.data = spdict(mix.g, mix.moles()) - mf.comp = g.creationRates() - - elif c == 1: - mf.var.set("Destruction Rates") - #mf.data = spdict(mix.g,mix.mass()) - mf.comp = g.destructionRates() - - elif c == 2: - mf.var.set("Net Production Rates") - mf.comp = g.netProductionRates() - #mf.data = spdict(mix,mix,mf.comp) - - for s in mf.variable.keys(): - try: - k = g.speciesIndex(s) - if mf.comp[k] > _CUTOFF or -mf.comp[k] > _CUTOFF: - mf.variable[s].set(mf.comp[k]) - else: - mf.variable[s].set(0.0) - except: - pass - -class SpeciesKineticsFrame(Frame): - def __init__(self,master,top): - Frame.__init__(self,master) - self.config(relief=GROOVE, bd=4) - self.top = top - self.top.kinetics = self - self.g = self.top.mix.g - self.entries=Frame(self) - self.var = StringVar() - self.var.set("Net Production Rates") - self.names = self.top.mix.speciesNames() - self.nsp = len(self.names) - self.comp = [0.0]*self.nsp - self.makeControls() - self.makeEntries() - self.entries.bind('',self.minimize) - self.ctype = 0 - - def makeControls(self): - self.c = KineticsFrame(self) - #self.rr = ReactionKineticsFrame(self, self.top) - self.c.grid(column=1,row=0,sticky=E+W+N+S) - #self.rr.grid(column=0,row=1,sticky=E+W+N+S) - - def show(self): - self.c.show() - - def redo(self): - self.update() - self.entries.destroy() - self.entries=Frame(self) - self.makeEntries() - - def minimize(self,Event=None): - self.c.hide.set(1) - self.redo() - self.c.grid_forget() - self.entries.bind("",self.maximize) - - def maximize(self,Event=None): - self.c.hide.set(0) - self.redo() - self.c.grid(column=1,row=0,sticky=E+W+N+S) - self.entries.bind("",self.minimize) - - def up(self, x): - self.update() - - def makeEntries(self): - self.entries.grid(row=0,column=0,sticky=W+N+S+E) - self.entries.config(relief=FLAT,bd=4) - DATAKEYS = self.top.species - self.variable = {} - - n=0 - ncol = 3 - col = 0 - row = 60 - - for sp in DATAKEYS: - s = sp - k = s.index - if row > 15: - row = 0 - col = col + 2 - l = Label(self.entries,text='Species') - l.grid(column=col,row=row,sticky=E+W) - e1 = Entry(self.entries) - e1.grid(column=col+1,row=row,sticky=E+W) - e1['textvariable'] = self.var - e1.config(state=DISABLED) - e1.config(bg='lightyellow',relief=RIDGE) - row = row + 1 - - spname = s.name - val = self.comp[k] - if not self.c.hide.get() or val: showit = 1 - else: showit = 0 - - l=SpeciesInfo(self.entries,species=s, - text=spname,relief=FLAT,justify=RIGHT, - fg='darkblue') - entry1 = Entry(self.entries) - self.variable[spname] = DoubleVar() - self.variable[spname].set(self.comp[k]) - entry1['textvariable']=self.variable[spname] - entry1.bind('',self.up) - if showit: - l.grid(column= col ,row=row,sticky=E) - entry1.grid(column=col+1,row=row) - n=n+1 - row = row + 1 - entry1.config(state=DISABLED,bg='lightgray') - - -class ReactionKineticsFrame(Frame): - def __init__(self,vis,top): - self.master = Toplevel() - self.master.protocol("WM_DELETE_WINDOW",self.hide) - self.vis = vis - Frame.__init__(self,self.master) - self.config(relief=GROOVE, bd=4) - self.top = top - self.g = self.top.mix.g - nr = self.g.nReactions() - self.eqs=Text(self,width=40,height=30) - self.data = [] - self.start = DoubleVar() - if nr > 30: - self.end = self.start.get()+30 - else: - self.end = self.start.get()+nr - - for i in range(4): - self.data.append(Text(self,width=15,height=30)) - - for n in range(nr): - s = self.g.reactionEqn(n) - self.eqs.insert(END,s+'\n') - self.eqs.grid(column=0,row=1,sticky=W+E+N) - for i in range(4): - self.data[i].grid(column=i+1,row=1,sticky=W+E+N) - Label(self, text='Reaction').grid(column=0,row=0,sticky=W+E+N) - Label(self, text='Fwd ROP').grid(column=1,row=0,sticky=W+E+N) - Label(self, text='Rev ROP').grid(column=2,row=0,sticky=W+E+N) - Label(self, text='Net ROP').grid(column=3,row=0,sticky=W+E+N) - Label(self, text='Kp').grid(column=4,row=0,sticky=W+E+N) - - self.scfr = Frame(self) - self.scfr.config(relief=GROOVE,bd=4) - -## self.sc = Scrollbar(self.scfr,command=self.show, -## variable = self.start, -## orient='horizontal',length=400) - self.sc = Scale(self.scfr,command=self.show, - variable=self.start, - orient='vertical',length=400) -# self.sc.config(cnf={'from':0,'to':nr},variable = self.start) - #self.sc.bind('',self.couple) - #self.scfr.bind('',self.decouple) - self.sc.pack(side=RIGHT,fill=Y) - self.scfr.grid(row=0,column=6,rowspan=10,sticky=N+E+W) - self.grid(column=0,row=0) - - self.hide() - -## def decouple(self,event=None): -## d = DoubleVar() -## xx = self.start.get() -## d.set(xx) -## self.sc.config(variable = d) - -## def couple(self,event=None): -## self.sc.config(variable = self.start) - - def hide(self): -# self.vis.set(0) - self.master.withdraw() - - def show(self,e=None,b=None,c=None): - v = self.vis.get() - print e,b,c - #if v == 0: - # self.hide() - # return - - self.master.deiconify() - nr = self.g.nReactions() - frop = self.g.fwdRatesOfProgress() - rrop = self.g.revRatesOfProgress() - kp = self.g.equilibriumConstants() - self.data[0].delete(1.0,END) - self.data[1].delete(1.0,END) - self.data[2].delete(1.0,END) - self.data[3].delete(1.0,END) - self.eqs.delete(1.0,END) - - n0 = int(self.start.get()) - nn = nr - n0 - if nn > 30: nn = 30 - for n in range(n0, nn+n0): - s = '%12.5e \n' % (frop[n],) - self.data[0].insert(END,s) - s = '%12.5e \n' % (rrop[n],) - self.data[1].insert(END,s) - s = '%12.5e \n' % (frop[n] - rrop[n],) - self.data[2].insert(END,s) - s = '%12.5e \n' % (kp[n],) - self.data[3].insert(END,s) - self.eqs.insert(END, self.g.reactionEqn(n)+'\n') - -class ReactionPathFrame(Frame): - - def __init__(self,top): - self.master = Toplevel() - self.master.protocol("WM_DELETE_WINDOW",self.hide) - #self.vis = vis - Frame.__init__(self,self.master) - self.config(relief=GROOVE, bd=4) - self.grid(column=0,row=0) - self.top = top - self.g = self.top.mix.g - self.el = IntVar() - self.el.set(0) - self.thresh = DoubleVar() - - scframe = Frame(self) - self.sc = Scale(scframe,variable = self.thresh, - orient='horizontal',digits=3,length=300,resolution=0.01) - self.sc.config(cnf={'from':-6,'to':0}) - Label(scframe,text='log10 Threshold').grid(column=0,row=0) - self.sc.grid(row=0,column=1,columnspan=10) - self.sc.bind('',self.show) - scframe.grid(row=3,column=0,columnspan=10) - - enames = self.g.elementNames() - self.nel = len(enames) - - i = 1 - eframe = Frame(self) - Label(eframe,text='Element').grid(column=0,row=0,sticky=W) - for e in enames: - Radiobutton(eframe,text=e, - variable=self.el,value=i-1, - command=self.show).grid(column=i,row=0,sticky=W) - i += 1 - eframe.grid(row=0,column=0) - - self.detailed = IntVar() - Checkbutton(self, text = 'Show details', variable=self.detailed, - command=self.show).grid(column=1,row=0) - self.net = IntVar() - Checkbutton(self, text = 'Show net flux', - variable=self.net, - command=self.show).grid(column=2,row=0) - self.local = StringVar() - Label(self,text='Species').grid(column=1,row=1,sticky=E) - sp = Entry(self, textvariable=self.local, - width=15) - sp.grid(column=2,row=1) - sp.bind('',self.show) - - self.b = rxnpath.PathBuilder(self.g) - - self.fmt = StringVar() - self.fmt.set('svg') - i = 1 - fmtframe = Frame(self) - fmtframe.config(relief=GROOVE, bd=4) - self.browser = IntVar() - self.browser.set(0) - Checkbutton(fmtframe, text = 'Display in Web Browser', - variable=self.browser, - command=self.show).grid(column=0,columnspan=6,row=0) - Label(fmtframe,text='Format').grid(column=0,row=1,sticky=W) - for e in ['svg', 'png', 'gif', 'jpg']: - Radiobutton(fmtframe,text=e, - variable=self.fmt,value=e, - command=self.show).grid(column=i,row=1,sticky=W) - i += 1 - fmtframe.grid(row=5,column=0,columnspan=10,sticky=E+W) - - self.cv = Canvas(self,relief=SUNKEN,bd=1) - self.cv.grid(column=0,row=4,sticky=W+E+N,columnspan=10) - - pframe = Frame(self) - pframe.config(relief=GROOVE, bd=4) - self.dot = StringVar() - self.dot.set('dot -Tgif rxnpath.dot > rxnpath.gif') - Label(pframe,text='DOT command:').grid(column=0,row=0,sticky=W) - Entry(pframe,width=60,textvariable=self.dot).grid(column=0, - row=1,sticky=W) - pframe.grid(row=6,column=0,columnspan=10,sticky=E+W) - - self.thresh.set(-2.0) - self.hide() - - def hide(self): - #self.vis.set(0) - self.master.withdraw() - - def show(self,e=None): - - self.master.deiconify() - el = self.g.elementName(self.el.get()) - det = 'false' - if self.detailed.get() == 1: det = 'true' - flow = 'one_way' - if self.net.get() == 1: flow = 'net' - self.d = rxnpath.PathDiagram(arrow_width=-2, - flow_type=flow, - detailed = det, - threshold=math.pow(10.0, - self.thresh.get())) - node = self.local.get() - try: - k = self.g.speciesIndex(node) - self.d.displayOnly(k) - except: - self.d.displayOnly() - - self.b.build(element = el, diagram = self.d, - dotfile = 'rxnpath.dot', format = 'dot') - #self.b.build(element = el, diagram = self.d, - # dotfile = 'rxnpath.txt', format = 'plain') - - if self.browser.get() == 1: - fmt = self.fmt.get() - os.system('dot -T'+fmt+' rxnpath.dot > rxnpath.'+fmt) - if fmt == 'svg': showsvg() - elif fmt == 'png': showpng() - else: - path = 'file:///'+os.getcwd()+'/rxnpath.'+fmt - webbrowser.open(path) - try: - self.cv.delete(self.image) - except: - pass - self.cv.configure(width=0, height=0) - else: - os.system(self.dot.get()) - self.rp = None - try: - self.cv.delete(self.image) - except: - pass - try: - self.rp = PhotoImage(file='rxnpath.gif') - self.cv.configure(width=self.rp.width(), - height=self.rp.height()) - - self.image = self.cv.create_image(0,0,anchor=NW, - image=self.rp) - except: - pass diff --git a/interfaces/python/MixMaster/MechManager.py b/interfaces/python/MixMaster/MechManager.py deleted file mode 100644 index 7a1843f0c..000000000 --- a/interfaces/python/MixMaster/MechManager.py +++ /dev/null @@ -1,81 +0,0 @@ -from Cantera import * -from Tkinter import * -from ControlPanel import ControlWindow -from ControlPanel import make_menu, menuitem_state -#from Cantera.Examples.Tk import _mechdir -import os - -# automatically-loaded mechanisms -_autoload = [ - (' GRI-Mech 3.0', 'gri30.cti'), - (' Air', 'air.cti'), - (' H/O/Ar', 'h2o2.cti') - ] - -def testit(): - pass - -class MechManager(Frame): - - def __init__(self,master,app): - Frame.__init__(self,master) - #self.config(relief=GROOVE, bd=4) - self.app = app - self.master = master - self.mechindx = IntVar() - self.mechindx.set(1) - - #m = Label(self, text = 'Loaded Mechanisms') - #m.grid(column=0,row=0) -# m.bind('',self.show) -# self.mechindx.set(0) - self.mechanisms = [] - self.mlist = [ [] ] - i = 1 - #for m in self.mechanisms: - # self.mlist.append((m[0], self.setMechanism, 'check', self.mechindx, i)) - # i = i + 1 - #self.mlist.append([]) - - self.mechmenu = make_menu('Mixtures', self, self.mlist) - self.mechmenu.grid(row=0,column=0,sticky=W) - - self.mfr = None - - def addMechanism(self, name, mech): - self.mechanisms.append((name, mech)) - il = len(self.mechanisms) - self.mlist[-1] = (name, self.setMechanism, 'check', self.mechindx, il) - self.mlist.append([]) - - self.mechmenu = make_menu('Mixtures', self, self.mlist) - self.mechindx.set(il) - self.mechmenu.grid(row=0,column=0,sticky=W) - - - def delMechanism(self, mech): - self.mechanisms.remove(mech) - self.show() - -## def show(self,event=None): -## print 'show' -## if self.mfr: -## self.mfr.destroy() -## self.mfr = Frame(self) -## self.mfr.grid(row=1,column=0) -## self.mfr.config(relief=GROOVE, bd=4) -## Label(self.mfr,text='jkl').grid(row=0,column=0) -## i = 0 -## for name, mech in self.mechanisms: -## Radiobutton(self.mfr, text=name, variable=self.mechindx, -## value = i, -## command=self.setMechanism).grid(row=i,column=0) -## i = i + 1 -## print 'end' - - - def setMechanism(self, event=None): - i = self.mechindx.get() - self.app.mech = self.mechanisms[i-1][1] - self.app.makeMix() - self.app.makeWindows() diff --git a/interfaces/python/MixMaster/Mix.py b/interfaces/python/MixMaster/Mix.py deleted file mode 100644 index b0b95317f..000000000 --- a/interfaces/python/MixMaster/Mix.py +++ /dev/null @@ -1,138 +0,0 @@ -from Cantera import GasConstant, OneAtm -from Cantera.num import zeros, ones -from utilities import handleError - -def spdict(phase, x): - nm = phase.speciesNames() - data = {} - for k in range(len(nm)): - data[nm[k]] = x[k] - return data - -class Species: - def __init__(self,g,name): - self.g = g - t = g.temperature() - p = g.pressure() - x = g.moleFractions() - self.name = name - self.symbol = name - self.index = g.speciesIndex(name) - self.minTemp = g.minTemp(self.index) - self.maxTemp = g.maxTemp(self.index) - self.molecularWeight = g.molecularWeights()[self.index] - self.c = [] - self.e = g.elementNames() - self.hf0 = self.enthalpy_RT(298.15)*GasConstant*298.15 - g.setState_TPX(t,p,x) - for n in range(len(self.e)): - na = g.nAtoms(self.index, n) - if na > 0: - self.c.append((self.e[n],na)) - - def composition(self): - return self.c - - def enthalpy_RT(self,t): - self.g.setTemperature(t) - return self.g.enthalpies_RT()[self.index] - - def cp_R(self,t): - self.g.setTemperature(t) - return self.g.cp_R()[self.index] - - def entropy_R(self,t): - self.g.setTemperature(t) - return self.g.entropies_R()[self.index] - -class Mix: - def __init__(self,g): - self.g = g - self._mech = g - self.nsp = g.nSpecies() - self._moles = zeros(self.nsp,'d') - self.wt = g.molecularWeights() - - def setMoles(self, m): - self._moles = m - self.g.setMoleFractions(self._moles) - - def moles(self): - return self._moles - - def totalMoles(self): - sum = 0.0 - for k in range(self.nsp): - sum += self._moles[k] - return sum - - def totalMass(self): - sum = 0.0 - for k in range(self.nsp): - sum += self._moles[k]*self.wt[k] - return sum - - def moleDict(self): - d = {} - nm = self.g.speciesNames() - for e in range(self.nsp): - d[nm[e]] = self._moles[e] - return d - - def setMass(self, m): - self.setMoles( m/self.wt) - - def mass(self): - return self.wt*self._moles - - def speciesNames(self): - return self.g.speciesNames() - - def massDict(self): - d = {} - nm = self.g.speciesNames() - for e in range(self.nsp): - d[nm[e]] = self._moles[e]*self.wt[e] - return d - - def set(self, temperature = None, pressure = None, - density = None, enthalpy = None, - entropy = None, intEnergy = None, equil = 0): - total_mass = self.totalMass() - - if temperature and pressure: - self.g.setState_TP(temperature, pressure) - if equil: - self.g.equilibrate('TP',solver=0) - - elif temperature and density: - self.g.setState_TR(temperature, density) - if equil: - self.g.equilibrate('TV',solver=0) - - elif pressure and enthalpy: - self.g.setState_HP(enthalpy, pressure) - if equil: - self.g.equilibrate('HP',solver=0) - - elif pressure and entropy: - self.g.setState_SP(entropy, pressure) - if equil: - self.g.equilibrate('SP',solver=0) - - elif density and entropy: - self.g.setState_SV(entropy, 1.0/density) - if equil: - self.g.equilibrate('SV',solver=0) - - elif density and intEnergy: - self.g.setState_UV(intEnergy, 1.0/density) - if equil: - self.g.equilibrate('UV',solver=0) - -# else: -# handleError('unsupported property pair', warning=1) - - - total_moles = total_mass/self.g.meanMolecularWeight() - self._moles = self.g.moleFractions()*total_moles diff --git a/interfaces/python/MixMaster/NewFlowFrame.py b/interfaces/python/MixMaster/NewFlowFrame.py deleted file mode 100644 index 0ac5791a6..000000000 --- a/interfaces/python/MixMaster/NewFlowFrame.py +++ /dev/null @@ -1,114 +0,0 @@ -from Tkinter import * -from Cantera import * - -from SpeciesInfo import SpeciesInfo - -_CUTOFF = 1.e-15 -_ATOL = 1.e-15 -_RTOL = 1.e-7 - -class NewFlowFrame(Frame): - def __init__(self,master): - Frame.__init__(self,master) - self.config(relief=GROOVE, bd=4) - self.app = self.master.app - self.controls=Frame(self) - self.hide = IntVar() - self.hide.set(0) - self.p = DoubleVar() - #self.comp.set(1.0) - self.controls.grid(column=1,row=0,sticky=W+E+N) - #self.makeControls() - mf = self.master - - e1 = Entry(self) - e1.grid(column=0,row=0,sticky=E+W) - e1['textvariable'] = self.p - #e1.config(state=ENABLED) - e1.config(relief=RIDGE) - -## def makeControls(self): -## Radiobutton(self.controls,text='Moles', -## variable=self.comp,value=0,command=self.show).grid(column=0,row=0,sticky=W) -## Radiobutton(self.controls,text='Mass',variable=self.comp,value=1,command=self.show).grid(column=0,row=1,sticky=W) -## Radiobutton(self.controls,text='Concentration',variable=self.comp,value=2,command=self.show).grid(column=0,row=2,sticky=W) -## Button(self.controls,text='Clear',command=self.zero).grid(column=0,row=4,sticky=W+E) -## Button(self.controls,text='Normalize',command=self.norm).grid(column=0,row=5,sticky=W+E) -## Checkbutton(self.controls,text='Hide Missing\nSpecies', -## variable=self.hide,onvalue=1,offvalue=0,command=self.master.redo).grid(column=0,row=3,sticky=W) - - -## def makeControls(self): -## self.c = CompFrame(self) -## self.c.grid(column=1,row=0,sticky=E+W+N+S) - -## def redo(self): -## self.update() -## self.entries.destroy() -## self.entries=Frame(self) -## self.makeEntries() - -## def minimize(self,Event=None): -## self.c.hide.set(1) -## self.redo() -## self.c.grid_forget() -## self.entries.bind("",self.maximize) - -## def maximize(self,Event=None): -## self.c.hide.set(0) -## self.redo() -## self.c.grid(column=1,row=0,sticky=E+W+N+S) -## self.entries.bind("",self.minimize) - - -## def makeEntries(self): -## self.entries.grid(row=0,column=0,sticky=W+N+S+E) -## self.entries.config(relief=GROOVE,bd=4) -## DATAKEYS = self.top.species -## self.variable = {} - -## n=0 -## ncol = 3 -## col = 0 -## row = 60 - -## presbox = - -## for sp in DATAKEYS: -## s = sp # self.top.species[sp] -## k = s.index -## if row > 15: -## row = 0 -## col = col + 2 -## l = Label(self.entries,text='Species') -## l.grid(column=col,row=row,sticky=E+W) -## e1 = Entry(self.entries) -## e1.grid(column=col+1,row=row,sticky=E+W) -## e1['textvariable'] = self.var -## e1.config(state=DISABLED) -## e1.config(bg='lightyellow',relief=RIDGE) -## row = row + 1 - -## spname = s.name -## val = self.comp[k] -## if not self.c.hide.get() or val: showit = 1 -## else: showit = 0 - -## l=SpeciesInfo(self.entries,species=s, -## text=spname,relief=FLAT,justify=RIGHT, -## fg='darkblue') -## entry1 = Entry(self.entries) -## self.variable[spname] = DoubleVar() -## self.variable[spname].set(self.comp[k]) -## entry1['textvariable']=self.variable[spname] -## entry1.bind('',self.up) -## if showit: -## l.grid(column= col ,row=row,sticky=E) -## entry1.grid(column=col+1,row=row) -## n=n+1 -## row = row + 1 -## if self.c.hide.get(): -## b=Button(self.entries,height=1,command=self.maximize) -## else: -## b=Button(self.entries,command=self.minimize) -## b.grid(column=col,columnspan=2, row=row+1) diff --git a/interfaces/python/MixMaster/SpeciesFrame.py b/interfaces/python/MixMaster/SpeciesFrame.py deleted file mode 100644 index 8b0ee0765..000000000 --- a/interfaces/python/MixMaster/SpeciesFrame.py +++ /dev/null @@ -1,174 +0,0 @@ -# -# function getElements displays a periodic table, and returns a list of -# the selected elements -# - -from Tkinter import * -from types import * -import tkMessageBox - -from Cantera import * - -class SpeciesFrame(Frame): - - def __init__(self, master, speciesList = [], selected=[]): - Frame.__init__(self,master) - self.master = master - self.control = Frame(self) - self.species = {} - for sp in speciesList: - self.species[sp.name] = sp - - self.control.config(relief=GROOVE,bd=4) - Button(self.control, text = 'Display',command=self.show).pack(fill=X,pady=3, padx=10) - Button(self.control, text = 'Clear',command=self.clear).pack(fill=X,pady=3, padx=10) - Button(self.control, text = ' OK ',command=self.get).pack(side=BOTTOM, - fill=X,pady=3, padx=10) - Button(self.control, text = 'Cancel',command=self.master.quit).pack(side=BOTTOM, - fill=X,pady=3, padx=10) - self.entries = Frame(self) - self.entries.pack(side=LEFT) - self.control.pack(side=RIGHT,fill=Y) - self.c = {} - self.selected = selected - n=0 - ncol = 8 - rw = 1 - col = 0 - list = self.species.values() - list.sort() - for sp in list: - el = sp.name - self.species[el] = Frame(self.entries) - self.species[el].config(relief=GROOVE, bd=4, bg=self.color(el)) - self.c[el] = Button(self.species[el],text=el,bg=self.color(el),width=6,relief=FLAT) - self.c[el].pack() - self.c[el].bind("",self.setColors) - self.species[el].grid(row= rw, column = col,sticky=W+N+E+S) - col = col + 1 - if col > ncol: - rw = rw + 1 - col = 0 - Label(self.entries,text='select the species to be included, and then press OK.\nTo view the properties of the selected species, press Display ').grid(row=0, column=2, columnspan=10, sticky=W) - - - def select(self, el): - self.c[el]['relief'] = RAISED - self.c[el]['bg'] = self.color(el, sel=1) - - def deselect(self, el): - self.c[el]['relief'] = FLAT - self.c[el]['bg'] = self.color(el, sel=0) - - def selectSpecies(self,splist): - for sp in splist: - spname = sp.name - self.select(spname) - - def setColors(self,event): - el = event.widget['text'] - if event.widget['relief'] == RAISED: - event.widget['relief'] = FLAT - back = self.color(el, sel=0) - fore = '#ffffff' - elif event.widget['relief'] == FLAT: - event.widget['relief'] = RAISED - fore = '#000000' - back = self.color(el, sel=1) - event.widget['bg'] = back - event.widget['fg'] = fore - - def color(self, el, sel=0): - _normal = ['#88dddd','#005500','#dd8888'] - _selected = ['#aaffff','#88dd88','#ffaaaa'] - #row, column = _pos[el] - if sel: list = _selected - else: list = _normal - return list[1] - #if column < 3: - # return list[0] - #elif column > 12: - # return list[1] - #else: - # return list[2] - - def show(self): - selected = [] - for sp in self.species.values(): - if self.c[sp.name]['relief'] == RAISED: - selected.append(sp) - #showElementProperties(selected) - - def get(self): - self.selected = [] - for sp in self.species.values(): - if self.c[sp.name]['relief'] == RAISED: - self.selected.append(sp) - #self.master.quit()' - self.master.destroy() - - def clear(self): - for sp in self.species.values(): - self.c[sp]['bg'] = self.color(sp, sel=0) - self.c[sp]['relief'] = FLAT - -## class ElementPropertyFrame(Frame): -## def __init__(self,master,ellist): -## Frame.__init__(self,master) -## n = 1 -## ellist.sort() -## Label(self,text='Name').grid(column=0,row=0,sticky=W+S,padx=10,pady=10) -## Label(self,text='Atomic \nNumber').grid(column=1,row=0,sticky=W+S,padx=10,pady=10) -## Label(self, -## text='Atomic \nWeight').grid(column=2, -## row=0, -## sticky=W+S, -## padx=10, -## pady=10) -## for el in ellist: -## Label(self, -## text=el.name).grid(column=0, -## row=n, -## sticky=W, -## padx=10) -## Label(self, -## text=`el.atomicNumber`).grid(column=1, -## row=n, -## sticky=W, -## padx=10) -## Label(self, -## text=`el.atomicWeight`).grid(column=2, -## row=n, -## sticky=W, -## padx=10) -## n = n + 1 - - -# utility functions - -def getSpecies(splist=[],selected=[]): - master = Toplevel() - master.title('Species') - t = SpeciesFrame(master,splist,selected) - if splist: t.selectSpecies(splist) - t.pack() - t.focus_set() - t.grab_set() - t.wait_window() - try: - master.destroy() - except TclError: - pass - return t.selected - - -# display table of selected element properties in a window -def showElementProperties(ellist): - m = Tk() - m.title('Element Properties') - elem = [] - ElementPropertyFrame(m, ellist).pack() - - -if __name__ == "__main__": - print getSpecies() diff --git a/interfaces/python/MixMaster/SpeciesInfo.py b/interfaces/python/MixMaster/SpeciesInfo.py deleted file mode 100644 index 5eff48a4c..000000000 --- a/interfaces/python/MixMaster/SpeciesInfo.py +++ /dev/null @@ -1,242 +0,0 @@ -from Tkinter import * -import re, math -from Cantera import * -from Units import temperature, specificEnergy, specificEntropy -from UnitChooser import UnitVar -from GraphFrame import Graph - -def testit(): - pass - -class SpeciesInfo(Label): - def __init__(self,master,phase=None,species=None,**opt): - Label.__init__(self,master,opt) - self.sp = species - self.phase = phase - self.bind('', self.show) - self.bind('', self.show) - self.bind('', self.highlight) - self.bind('', self.nohighlight) - - - def highlight(self, event=None): - self.config(fg='yellow') - - def nohighlight(self, event=None): - self.config(fg='darkblue') - - def show(self, event): - self.new=Toplevel() - self.new.title(self.sp.symbol) - #self.new.transient(self.master) - self.new.bind("", self.update,"+") - self.cpr = 0.0 - self.t = 0.0 - self.cpl = 0.0 - self.tl = 0.0 - self.cpp = [[(0.0, 0.0, 'red')]] - - # elemental composition - self.eframe = Frame(self.new) - self.eframe.config(relief=GROOVE,bd=4) - self.eframe.grid(row=0,column=0,columnspan=10,sticky=E+W) - r = 1 - Label(self.eframe,text='Atoms:')\ - .grid(row=0,column=0,sticky=N+W) - for el, c in self.sp.composition(): - Label(self.eframe,text=`int(c)`+' '+el).grid(row=0,column=r) - r = r + 1 - - - # thermodynamic properties - self.thermo = Frame(self.new) - self.thermo.config(relief=GROOVE,bd=4) - self.thermo.grid(row=1,column=0,columnspan=10,sticky=N+E+W) - Label(self.thermo,text = 'Standard Heat of Formation at 298 K: ').grid(row=0, column=0, sticky=W) - Label(self.thermo,text = '%8.2f kJ/mol' % (self.sp.hf0*1.0e-6)).grid(row=0, column=1, sticky=W) - Label(self.thermo,text = 'Molar Mass: ').grid(row=1, column=0, sticky=W) - Label(self.thermo,text = self.sp.molecularWeight).grid(row=1, column=1, sticky=W) - labels = ['Temperature', 'c_p', 'Enthalpy', 'Entropy'] - units = [temperature, specificEntropy, specificEnergy, specificEntropy] - whichone = [0, 1, 1, 1] - - r = 2 - self.prop = [] - for prop in labels: - Label(self.thermo,text=prop).grid(row=r,column=0,sticky=W) - p = UnitVar(self.thermo,units[r-2],whichone[r-2]) - p.grid(row=r,column=1,sticky=W) - p.v.config(state=DISABLED,bg='lightgray') - self.prop.append(p) - r = r + 1 - - tmin = self.sp.minTemp - tmax = self.sp.maxTemp - cp = self.sp.cp_R(tmin) - hh = self.sp.enthalpy_RT(tmin) - ss = self.sp.entropy_R(tmin) - - self.prop[0].bind("", self.decouple) - self.prop[0].bind("", self.update) - self.prop[0].bind("", self.update) - self.prop[0].v.config(state=NORMAL,bg='white') - self.prop[0].set(300.0) - - self.graphs = Frame(self.new) - self.graphs.config(relief=GROOVE,bd=4) - self.graphs.grid(row=2,column=0,columnspan=10,sticky=E+W) - - self.cpdata = [] - self.hdata = [] - self.sdata = [] - t = tmin - n = int((tmax - tmin)/100.0) - while t <= tmax: - self.cpdata.append((t,self.sp.cp_R(t))) - self.hdata.append((t,self.sp.enthalpy_RT(t))) - self.sdata.append((t,self.sp.entropy_R(t))) - t = t + n - - # specific heat - - Label(self.graphs,text='c_p/R').grid(row=0,column=0,sticky=W+E) - ymin, ymax, dtick = self.plotLimits(self.cpdata) - self.cpg = Graph(self.graphs,'',tmin,tmax,ymin,ymax, - pixelX=150,pixelY=150) - self.cpg.canvas.config(bg='white') - self.cpg.grid(row=1,column=0,columnspan=2,sticky=W+E) - self.ticks(ymin, ymax, dtick, tmin, tmax, self.cpg) - - # enthalpy - Label(self.graphs,text='enthalpy/RT').grid(row=0,column=3,sticky=W+E) - ymin, ymax, dtick = self.plotLimits(self.hdata) - self.hg = Graph(self.graphs,'',tmin,tmax,ymin,ymax, - pixelX=150,pixelY=150) - self.hg.canvas.config(bg='white') - self.hg.grid(row=1,column=3,columnspan=2,sticky=W+E) - self.ticks(ymin, ymax, dtick, tmin, tmax, self.hg) - - # entropy - Label(self.graphs,text='entropy/R').grid(row=0,column=5,sticky=W+E) - ymin, ymax, dtick = self.plotLimits(self.sdata) - self.sg = Graph(self.graphs,'',tmin,tmax,ymin,ymax, - pixelX=150,pixelY=150) - self.sg.canvas.config(bg='white') - self.sg.grid(row=1,column=5,columnspan=2,sticky=W+E) - self.ticks(ymin, ymax, dtick, tmin, tmax, self.sg) - - n = int((tmax - tmin)/100.0) - t = tmin - self.cpp = [] - - for t, cp in self.cpdata: - self.cpg.join([(t,cp,'red')]) - for t, h in self.hdata: - self.hg.join([(t,h,'green')]) - for t, s in self.sdata: - self.sg.join([(t,s,'blue')]) - - self.cpdot = self.cpg.plot(tmin,cp,'red') - self.hdot = self.hg.plot(tmin,hh,'green') - self.sdot = self.sg.plot(tmin,ss,'blue') - - b=Button(self.new,text=' OK ',command=self.finished, default=ACTIVE) - #ed=Button(self.new,text='Edit',command=testit) - b.grid(column=0, row=4,sticky=W) - #ed.grid(column=1,row=4,sticky=W) - - self.scfr = Frame(self.new) - self.scfr.config(relief=GROOVE,bd=4) - self.scfr.grid(row=3,column=0,columnspan=10,sticky=N+E+W) - self.sc = Scale(self.scfr,command=self.update,variable = self.prop[0].x, - orient='horizontal',digits=7,length=400) - self.sc.config(cnf={'from':tmin,'to':tmax}) - self.sc.bind('',self.couple) - self.scfr.bind('',self.decouple) - self.sc.grid(row=0,column=0,columnspan=10) - - def decouple(self,event=None): - d = DoubleVar() - xx = self.prop[0].get() - d.set(xx) - self.sc.config(variable = d) - - def couple(self,event=None): - self.sc.config(variable = self.prop[0].x) - #self.update() - - def update(self,event=None): - try: - tmp = self.prop[0].get() - cnd = self.sp.cp_R(tmp) - cc = cnd*GasConstant - self.prop[1].set(cc) - hnd = self.sp.enthalpy_RT(tmp) - hh = hnd*tmp*GasConstant - self.prop[2].set(hh) - snd = self.sp.entropy_R(tmp) - ss = snd*tmp*GasConstant - self.prop[3].set(ss) - - - self.cppoint = tmp, cnd - self.hpoint = tmp, hnd - self.spoint = tmp, snd - if hasattr(self, 'cpdot'): - self.cpg.delete(self.cpdot) - self.cpdot = self.cpg.plot(self.cppoint[0], self.cppoint[1],'red') - self.hg.delete(self.hdot) - self.hdot = self.hg.plot(self.hpoint[0], self.hpoint[1],'green') - self.sg.delete(self.sdot) - self.sdot = self.sg.plot(self.spoint[0], self.spoint[1],'blue') - except: - pass - - def plotLimits(self, xy): - ymax = -1.e10 - ymin = 1.e10 - for x, y in xy: - if y > ymax: ymax = y - if y < ymin: ymin = y - - dy = abs(ymax - ymin) - if dy < 0.2*ymin: - ymin = ymin*.9 - ymax = ymax*1.1 - dy = abs(ymax - ymin) - else: - ymin = ymin - 0.1*dy - ymax = ymax + 0.1*dy - dy = abs(ymax - ymin) - - p10 = math.floor(math.log10(0.1*dy)) - fctr = math.pow(10.0, p10) - mm = [2.0, 2.5, 2.0] - i = 0 - while dy/fctr > 5: - fctr = mm[i % 3]*fctr - i = i + 1 - ymin = fctr*math.floor(ymin/fctr) - ymax = fctr*(math.floor(ymax/fctr + 1)) - return (ymin, ymax, fctr) - - def ticks(self, ymin, ymax, dtick, tmin, tmax, plot): - ytick = ymin - eps = 1.e-3 - while ytick <= ymax: - if abs(ytick) < eps: - plot.join([(tmin, ytick, 'gray')]) - plot.join([(tmax, ytick, 'gray')]) - plot.last_points = [] - else: - plot.join([(tmin, ytick, 'gray')]) - plot.join([(tmin + 0.05*(tmax - tmin), ytick, 'gray')]) - plot.last_points = [] - plot.join([(2.0*tmax, ytick, 'gray')]) - plot.join([(tmax - 0.05*(tmax - tmin), ytick, 'gray')]) - plot.last_points = [] - - ytick = ytick + dtick - - def finished(self,event=None): - self.new.destroy() diff --git a/interfaces/python/MixMaster/ThermoFrame.py b/interfaces/python/MixMaster/ThermoFrame.py deleted file mode 100644 index fbc42606b..000000000 --- a/interfaces/python/MixMaster/ThermoFrame.py +++ /dev/null @@ -1,143 +0,0 @@ - - -from Cantera import * -from Tkinter import * - -from Units import temperature, pressure, density, specificEnergy, specificEntropy -from UnitChooser import UnitVar -from ThermoProp import ThermoProp -from utilities import handleError - -_PRESSURE = 1 -_TEMPERATURE = 0 -_DENSITY = 2 -_INTENERGY = 3 -_ENTHALPY = 4 -_ENTROPY = 5 - -class ThermoFrame(Frame): - def __init__(self,master,top): - Frame.__init__(self,master) - self.config(relief=GROOVE, bd=4) - self.top = top - self.mix = self.top.mix - self.warn = 0 - self.internal = Frame(self) - self.internal.pack(side=LEFT,anchor=N+W,padx=2,pady=2) - self.controls=Frame(self.internal) - self.controls.pack(side=LEFT,anchor=N+W,padx=4,pady=5) - - self.entries=Frame(self.internal) - self.entries.pack(side=LEFT,anchor=N,padx=4,pady=2) - self.makeEntries() - self.makeControls() - self.showState() - - def makeControls(self): - Button(self.controls,text='Set State', width=15, - command=self.setState).grid(column=0,row=0) - self.equil = IntVar() - self.equil.set(0) - Button(self.controls,text='Equilibrate', width=15, - command=self.eqset).grid(column=0,row=1) -## Radiobutton(self.controls,text='Frozen',variable = self.equil, -## command=self.freeze,value=0).grid(column=0,row=2,sticky='W') -## Radiobutton(self.controls,text='Equilibrium', -## variable=self.equil, -## command=self.eqset,value=1).grid(column=0,row=3,sticky='W') - - def eqset(self): - self.equil.set(1) - self.setState() - self.equil.set(0) - #if self.top.mixframe: - # self.top.mixframe.redo() - - def freeze(self): - self.equil.set(0) - if self.top.mixframe: - self.top.mixframe.redo() - - def makeEntries(self): - self.entries.pack() - self.variable = {} - self.prop = [] - props = ['Temperature', 'Pressure', 'Density', - 'Internal Energy', 'Enthalpy', 'Entropy'] - units = [temperature, pressure, density, specificEnergy, - specificEnergy, specificEntropy] - defaultunit = [0, 2, 0, 1, 1, 1] - for i in range(len(props)): - self.prop.append(ThermoProp(self.entries, self, i, props[i], - 0.0, units[i], defaultunit[i])) - #self.prop[-1].entry.bind("",self.setState) - self.last2 = self.prop[3] - self.last1 = self.prop[2] - self.prop[0].checked.set(1) - self.prop[0].check() - self.prop[1].checked.set(1) - self.prop[1].check() - self.showState() - - def checkTPBoxes(self): - if not self.prop[0].isChecked(): - self.prop[0].checked.set(1) - self.prop[0].check() - if not self.prop[1].isChecked(): - self.prop[1].checked.set(1) - self.prop[1].check() - - def showState(self): - self.prop[_TEMPERATURE].set(self.mix.g.temperature()) - self.prop[_PRESSURE].set(self.mix.g.pressure()) - self.prop[_DENSITY].set(self.mix.g.density()) - self.prop[_INTENERGY].set(self.mix.g.intEnergy_mass()) - self.prop[_ENTHALPY].set(self.mix.g.enthalpy_mass()) - self.prop[_ENTROPY].set(self.mix.g.entropy_mass()) - - def setState(self,event=None): - if event: - self.warn = 0 - else: - self.warn = 1 - self.top.mixfr.update() - i = self.equil.get() - optlist = ['frozen','equilibrium'] - opt = [optlist[i]] - - if self.prop[_PRESSURE].isChecked() \ - and self.prop[_TEMPERATURE].isChecked(): - self.mix.set( - temperature = self.prop[_TEMPERATURE].get(), - pressure = self.prop[_PRESSURE].get(), - equil=i) - - elif self.prop[_DENSITY].isChecked() \ - and self.prop[_TEMPERATURE].isChecked(): - self.mix.set( - temperature = self.prop[_TEMPERATURE].get(), - density = self.prop[_DENSITY].get(), - equil=i) - - elif self.prop[_ENTROPY].isChecked() \ - and self.prop[_PRESSURE].isChecked(): - self.mix.set(pressure = self.prop[_PRESSURE].get(), - entropy = self.prop[_ENTROPY].get(), - equil=i) - - elif self.prop[_ENTHALPY].isChecked() \ - and self.prop[_PRESSURE].isChecked(): - self.mix.set(pressure = self.prop[_PRESSURE].get(), - enthalpy = self.prop[_ENTHALPY].get(), - equil=i) - - elif self.prop[_INTENERGY].isChecked() \ - and self.prop[_DENSITY].isChecked(): - self.mix.set(density = self.prop[_DENSITY].get(), - intEnergy = self.prop[_INTENERGY].get(), - equil=i) - else: - if self.warn > 0: - handleError("unsupported property pair") - - self.top.update() diff --git a/interfaces/python/MixMaster/ThermoProp.py b/interfaces/python/MixMaster/ThermoProp.py deleted file mode 100644 index bd37ffd5f..000000000 --- a/interfaces/python/MixMaster/ThermoProp.py +++ /dev/null @@ -1,66 +0,0 @@ -from Tkinter import * -from UnitChooser import UnitVar - -_tv = ['Temperature','Internal Energy','Enthalpy'] -_pv = ['Pressure', 'Density'] - -def badpair(a,b): - if a.name in _tv: - if not b.name in _pv: - return 1 - else: - if not b.name in _tv: - return 1 - -class ThermoProp: - def __init__(self, master, thermoframe, row, name, value, units, defaultunit=0): - self.value = DoubleVar() - self.thermoframe = thermoframe - self.entry = UnitVar(master,units,defaultunit) - self.entry.grid(column=1,row=row,sticky=W) - self.entry.v.config(state=DISABLED,bg='lightgray') - self.checked=IntVar() - self.checked.set(0) - self.name = name - self.c=Checkbutton(master, - text=name, - variable=self.checked, - onvalue=1, - offvalue=0, - command=self.check - ) - self.c.grid(column=0,row=row, sticky=W+N) - - def check(self): - if self == self.thermoframe.last1: - self.checked.set(1) - return - elif self == self.thermoframe.last2: - self.checked.set(1) - self.thermoframe.last2 = self.thermoframe.last1 - self.thermoframe.last1 = self - return -# elif badpair(self, self.thermoframe.last1): -# self.checked.set(0) -# return - - self._check() - self.thermoframe.last2.checked.set(0) - self.thermoframe.last2._check() - self.thermoframe.last2 = self.thermoframe.last1 - self.thermoframe.last1 = self - - def _check(self): - if self.isChecked(): - self.entry.v.config(state=NORMAL,bg='white') - else: - self.entry.v.config(state=DISABLED,bg='lightgray') - - def isChecked(self): - return self.checked.get() - - def set(self, value): - self.entry.set(value) - - def get(self): - return self.entry.get() diff --git a/interfaces/python/MixMaster/TransportFrame.py b/interfaces/python/MixMaster/TransportFrame.py deleted file mode 100644 index 29473754a..000000000 --- a/interfaces/python/MixMaster/TransportFrame.py +++ /dev/null @@ -1,34 +0,0 @@ -from Tkinter import * - -class TransportFrame(Frame): - def show(self, i, frame, row, col): - if self.checked[i].get(): - frame.grid(row=row,column=col,sticky=N+E+S+W) - else: - frame.grid_forget() - - def showcomp(self): - self.show(0, self.top.mixfr, 8, 0) - - def showthermo(self): - self.show(1, self.top.thermo, 7, 0) - - def __init__(self,master,top): - self.top = top - self.c = [] - self.checked = [] - Frame.__init__(self,master) - self.config(relief=GROOVE, bd=4) - lbl = ['multicomponent', 'mixture-averaged'] - cmds = [self.showcomp, self.showthermo] - for i in range(2): - self.checked.append(IntVar()) - self.checked[i].set(0) - self.c.append(Checkbutton(self, - text=lbl[i], - variable=self.checked[i], - onvalue=1, - offvalue=0, - command=cmds[i] - )) - self.c[i].grid(column=i,row=0, sticky=W+N) diff --git a/interfaces/python/MixMaster/UnitChooser.py b/interfaces/python/MixMaster/UnitChooser.py deleted file mode 100644 index 17bcb97eb..000000000 --- a/interfaces/python/MixMaster/UnitChooser.py +++ /dev/null @@ -1,82 +0,0 @@ -from Tkinter import * -import re - -class UnitVar(Frame): - def __init__(self,master,unitmod,defaultunit=0): - Frame.__init__(self,master) - self.x = DoubleVar() - self.xsi = 0.0 - self.x.set(0.0) - self.unitmod = unitmod - try: - self.unitlist = self.unitmod.units - except: - self.unitlist = [] - unitlist=dir(self.unitmod) - for it in unitlist: - if it[0] != '_': - self.unitlist.append(it) - self.v = Entry(self,textvariable=self.x) - self.s = StringVar() - tmp = re.sub('__',' / ',self.unitlist[defaultunit]) - self.s.set(tmp) - self.conv = eval('self.unitmod.'+re.sub(' / ','__',self.s.get())).value - self.u = Label(self) - self.u.config(textvariable=self.s,fg='darkblue') - self.u.bind('', self.select) - self.u.bind('',self.highlight) - self.u.bind('',self.nohighlight) - self.v.grid(row=0,column=0) - self.u.grid(row=0,column=1) - - def highlight(self, event=None): - self.u.config(fg='yellow') - - def nohighlight(self, event=None): - self.u.config(fg='darkblue') - - def select(self, event): - self.new=Toplevel() - self.new.title("Units") - self.new.transient(self.master) - self.new.bind("", self.finished,"+") - - r=0 - c=0 - for each in self.unitlist: - if each[0] != '_' and each[:1] != '__' and each != 'SI': - each = re.sub('__',' / ',each) - Radiobutton(self.new, - text=each, - variable=self.u['textvariable'], - value=each, - command=self.update, - ).grid(column=c, row=r, sticky=W) - r=r+1 - if (r>10): - r=0 - c=c+1 - r=r+1 - - b=Button(self.new,text='OK',command=self.finished, default=ACTIVE) - b.grid(column=c, row=r) - - self.new.grab_set() - self.new.focus_set() - self.new.wait_window() - - def finished(self,event=None): - self.new.destroy() - - def update(self): - self.xsi = self.x.get() * self.conv - self.conv = eval('self.unitmod.'+re.sub(' / ','__',self.s.get())).value - self.x.set(self.xsi/self.conv) - - def get(self): - self.xsi = self.x.get() * self.conv - return self.xsi - - def set(self,value): - self.xsi = value - self.x.set(value/self.conv) diff --git a/interfaces/python/MixMaster/Units/SI.py b/interfaces/python/MixMaster/Units/SI.py deleted file mode 100644 index a363b248a..000000000 --- a/interfaces/python/MixMaster/Units/SI.py +++ /dev/null @@ -1,113 +0,0 @@ -#!/usr/bin/env python -from unit import unit, dimensionless - -# -# The basic SI units -# -meter = unit(1.0, (1, 0, 0, 0, 0, 0, 0)) -kilogram = unit(1.0, (0, 1, 0, 0, 0, 0, 0)) -second = unit(1.0, (0, 0, 1, 0, 0, 0, 0)) -ampere = unit(1.0, (0, 0, 0, 1, 0, 0, 0)) -kelvin = unit(1.0, (0, 0, 0, 0, 1, 0, 0)) -mole = unit(1.0, (0, 0, 0, 0, 0, 1, 0)) -candela = unit(1.0, (0, 0, 0, 0, 0, 0, 1)) - -# -# The 21 derived SI units with special names -# -radian = dimensionless # plane angle -steradian = dimensionless # solid angle - -hertz = 1/second # frequency - -newton = meter*kilogram/second**2 # force -pascal = newton/meter**2 # pressure -joule = newton*meter # work, heat -watt = joule/second # power, radiant flux - -coulomb = ampere*second # electric charge -volt = watt/ampere # electric potential difference -farad = coulomb/volt # capacitance -ohm = volt/ampere # electric resistance -siemens = ampere/volt # electric conductance -weber = volt*second # magnetic flux -tesla = weber/meter**2 # magnetic flux density -henry = weber/ampere # inductance - -celsius = kelvin # Celsius temperature - -lumen = candela*steradian # luminous flux -lux = lumen/meter**2 # illuminance - -becquerel = 1/second # radioactivity -gray = joule/kilogram # absorbed dose -sievert = joule/kilogram # dose equivalent - -# -# The prefixes -# - -yotta = 1e24 -zetta = 1e21 -exa = 1e18 -peta = 1e15 -tera = 1e12 -giga = 1e9 -mega = 1e6 -kilo = 1000 -hecto = 100 -deka = 10 -deci = .1 -centi = .01 -milli = .001 -micro = 1e-6 -nano = 1e-9 -pico = 1e-12 -femto = 1e-15 -atto = 1e-18 -zepto = 1e-21 -yocto = 1e-24 - - -# -# Test -# - -if __name__ == "__main__": - - print "The 7 base SI units:" - print " meter: %s" % meter - print " kilogram: %s" % kilogram - print " second: %s" % second - print " ampere: %s" % ampere - print " kelvin: %s" % kelvin - print " mole: %s" % mole - print " candela: %s" % candela - print - print "The 21 SI derived units with special names:" - print " radian: %s" % radian - print " steradian: %s" % steradian - print " hertz: %s" % hertz - - print " newton: %s" % newton - print " pascal: %s" % pascal - print " joule: %s" % joule - print " watt: %s" % watt - - print " coulomb: %s" % coulomb - print " volt: %s" % volt - print " farad: %s" % farad - print " ohm: %s" % ohm - print " siemens: %s" % siemens - print " weber: %s" % weber - print " tesla: %s" % tesla - print " henry: %s" % henry - - print " degree Celsius: %s" % celsius - - print " lumen: %s" % lumen - print " lux: %s" % lux - - print " becquerel: %s" % becquerel - print " gray: %s" % gray - print " sievert: %s" % sievert diff --git a/interfaces/python/MixMaster/Units/__init__.py b/interfaces/python/MixMaster/Units/__init__.py deleted file mode 100644 index e69de29bb..000000000 diff --git a/interfaces/python/MixMaster/Units/area.py b/interfaces/python/MixMaster/Units/area.py deleted file mode 100644 index a03759935..000000000 --- a/interfaces/python/MixMaster/Units/area.py +++ /dev/null @@ -1,18 +0,0 @@ -from length import meter, centimeter, inch, foot, mile - -# -# Definitions of common area units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - -square_meter = meter**2 -square_centimeter = centimeter**2 - -square_foot = foot**2 -square_inch = inch**2 -square_mile = mile**2 - -acre = 43560 * square_foot -hectare = 1000 * square_meter - -barn = 1e-28 * square_meter diff --git a/interfaces/python/MixMaster/Units/density.py b/interfaces/python/MixMaster/Units/density.py deleted file mode 100644 index ef89cbbe7..000000000 --- a/interfaces/python/MixMaster/Units/density.py +++ /dev/null @@ -1,11 +0,0 @@ -import SI, math - -# -# Definitions of common density units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 -units = ['kg__m3', 'g__m3', 'g__cm3'] - -kg__m3 = SI.kilogram/(SI.meter * SI.meter * SI.meter) -g__m3 = 1.e-3*kg__m3 -g__cm3 = 1.e3*kg__m3 diff --git a/interfaces/python/MixMaster/Units/energy.py b/interfaces/python/MixMaster/Units/energy.py deleted file mode 100644 index 7f7d2f084..000000000 --- a/interfaces/python/MixMaster/Units/energy.py +++ /dev/null @@ -1,18 +0,0 @@ -from SI import joule - -# -# Definitions of common energy units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - - -Btu = 1055 * joule -erg = 1e-7 * joule -foot_pound = 1.356 * joule -horse_power_hour = 2.685e6 * joule - -calorie = 4.186 * joule -Calorie = 1000 * calorie -kilowatt_hour = 3.6e6 * joule - -electron_volt = 1.602e-19 * joule diff --git a/interfaces/python/MixMaster/Units/force.py b/interfaces/python/MixMaster/Units/force.py deleted file mode 100644 index 6a9a6bdbc..000000000 --- a/interfaces/python/MixMaster/Units/force.py +++ /dev/null @@ -1,6 +0,0 @@ -from SI import meter - -# -# Definitions of common force units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 diff --git a/interfaces/python/MixMaster/Units/length.py b/interfaces/python/MixMaster/Units/length.py deleted file mode 100644 index 37c58228a..000000000 --- a/interfaces/python/MixMaster/Units/length.py +++ /dev/null @@ -1,26 +0,0 @@ -from SI import meter -from SI import nano, milli, centi, kilo - -# -# Definitions of common length units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - - -nanometer = nano * meter -millimeter = milli * meter -centimeter = centi * meter -kilometer = kilo * meter - -inch = 2.540 * centimeter -foot = 12 * inch -yard = 3 * foot -mile = 5280 * foot - -fathom = 6 * foot -nautical_mile = 6076 * foot - -angstrom = 1e-10 * meter -fermi = 1e-15 * meter -light_year = 9.460e12 * kilometer -parsec = 3.084e13 * kilometer diff --git a/interfaces/python/MixMaster/Units/mass.py b/interfaces/python/MixMaster/Units/mass.py deleted file mode 100644 index 35451f4da..000000000 --- a/interfaces/python/MixMaster/Units/mass.py +++ /dev/null @@ -1,14 +0,0 @@ -from SI import kilogram - -# -# Definitions of common mass units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - -gram = 1e-3 * kilogram - -metric_ton = 1000 * kilogram - -ounce = 28.35 * gram -pound = 16 * ounce -ton = 2000 * pound diff --git a/interfaces/python/MixMaster/Units/power.py b/interfaces/python/MixMaster/Units/power.py deleted file mode 100644 index 2fac3b872..000000000 --- a/interfaces/python/MixMaster/Units/power.py +++ /dev/null @@ -1,9 +0,0 @@ -from SI import watt, kilo - -# -# Definitions of common power units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - -kilowatt = kilo * watt -horsepower = 745.7 * watt diff --git a/interfaces/python/MixMaster/Units/pressure.py b/interfaces/python/MixMaster/Units/pressure.py deleted file mode 100644 index 35397006f..000000000 --- a/interfaces/python/MixMaster/Units/pressure.py +++ /dev/null @@ -1,13 +0,0 @@ -import SI - -# -# Definitions of common pressure units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - - -bar = 1e5 * SI.pascal -mbar = 100 * SI.pascal -Pa = SI.pascal -torr = 133.3 * SI.pascal -atm = 1.01325e5 * SI.pascal diff --git a/interfaces/python/MixMaster/Units/specificEnergy.py b/interfaces/python/MixMaster/Units/specificEnergy.py deleted file mode 100644 index 1adde01c9..000000000 --- a/interfaces/python/MixMaster/Units/specificEnergy.py +++ /dev/null @@ -1,14 +0,0 @@ -import SI, energy, mass - -# -# Definitions of common energy units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 -units = ['J__kg', 'kJ__kg', 'Btu__lbm', 'cal__g', 'kcal__g', 'kcal__kg'] - -J__kg = SI.joule/SI.kilogram -kJ__kg = 1000.0*J__kg -Btu__lbm = energy.Btu/mass.pound -cal__g = energy.calorie/mass.gram -kcal__g = 1000.0*cal__g -kcal__kg = cal__g diff --git a/interfaces/python/MixMaster/Units/specificEntropy.py b/interfaces/python/MixMaster/Units/specificEntropy.py deleted file mode 100644 index ab8204a2c..000000000 --- a/interfaces/python/MixMaster/Units/specificEntropy.py +++ /dev/null @@ -1,7 +0,0 @@ -import SI, energy, mass - -units = ['J__kg_K', 'kJ__kg_K', 'cal__g_K'] - -J__kg_K = SI.joule/(SI.kilogram * SI.kelvin) -kJ__kg_K = 1000.0*J__kg_K -cal__g_K = energy.calorie/(mass.gram * SI.kelvin) diff --git a/interfaces/python/MixMaster/Units/speed.py b/interfaces/python/MixMaster/Units/speed.py deleted file mode 100644 index ca32bd62e..000000000 --- a/interfaces/python/MixMaster/Units/speed.py +++ /dev/null @@ -1,10 +0,0 @@ -from time import hour -from length import nautical_mile - -# -# Definitions of common speed units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - - -knot = nautical_mile/hour diff --git a/interfaces/python/MixMaster/Units/temperature.py b/interfaces/python/MixMaster/Units/temperature.py deleted file mode 100644 index d4339a118..000000000 --- a/interfaces/python/MixMaster/Units/temperature.py +++ /dev/null @@ -1,4 +0,0 @@ -import SI - -K = SI.kelvin -R = (9.0/5.0)*K diff --git a/interfaces/python/MixMaster/Units/time.py b/interfaces/python/MixMaster/Units/time.py deleted file mode 100644 index 3b96a9e0c..000000000 --- a/interfaces/python/MixMaster/Units/time.py +++ /dev/null @@ -1,11 +0,0 @@ -from SI import second - -# -# Definitions of common time units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - -minute = 60 * second -hour = 60 * minute -day = 24 * hour -year = 365.25 * day diff --git a/interfaces/python/MixMaster/Units/unit.py b/interfaces/python/MixMaster/Units/unit.py deleted file mode 100644 index 427192a85..000000000 --- a/interfaces/python/MixMaster/Units/unit.py +++ /dev/null @@ -1,107 +0,0 @@ -import operator - -class unit: - - _zero = (0,) * 7 - _negativeOne = (-1, ) * 7 - - _labels = ('m', 'kg', 's', 'A', 'K', 'mol', 'cd') - - - def __init__(self, value, derivation): - self.value = value - self.derivation = derivation - return - - - def __add__(self, other): - if not self.derivation == other.derivation: - raise ImcompatibleUnits(self, other) - - return unit(self.value + other.value, self.derivation) - - - def __sub__(self, other): - if not self.derivation == other.derivation: - raise ImcompatibleUnits(self, other) - - return unit(self.value - other.value, self.derivation) - - - def __mul__(self, other): - if type(other) == type(0) or type(other) == type(0.0): - return unit(other*self.value, self.derivation) - - value = self.value * other.value - derivation = tuple(map(operator.add, self.derivation, other.derivation)) - - return unit(value, derivation) - - - def __div__(self, other): - if type(other) == type(0) or type(other) == type(0.0): - return unit(self.value/other, self.derivation) - - value = self.value / other.value - derivation = tuple(map(operator.sub, self.derivation, other.derivation)) - - return unit(value, derivation) - - - def __pow__(self, other): - if type(other) != type(0) and type(other) != type(0.0): - raise BadOperation - - value = self.value ** other - derivation = tuple(map(operator.mul, [other]*7, self.derivation)) - - return unit(value, derivation) - - - def __pos__(self): return self - - - def __neg__(self): return unit(-self.value, self.derivation) - - - def __abs__(self): return unit(abs(self.value), self.derivation) - - - def __invert__(self): - value = 1./self.value - derivation = tuple(map(operator.mul, self._negativeOne, self.derivation)) - return unit(value, derivation) - - - def __rmul__(self, other): - return unit.__mul__(self, other) - - def __rdiv__(self, other): - if type(other) != type(0) and type(other) != type(0.0): - raise BadOperation(self, other) - - value = other/self.value - derivation = tuple(map(operator.mul, self._negativeOne, self.derivation)) - - return unit(value, derivation) - - - def __float__(self): - return self.value - #if self.derivation == self._zero: return self.value - #raise BadConversion(self) - - - def __str__(self): - str = "%g" % self.value - for i in range(0, 7): - exponent = self.derivation[i] - if exponent == 0: continue - if exponent == 1: - str = str + " %s" % (self._labels[i]) - else: - str = str + " %s^%d" % (self._labels[i], exponent) - - return str - -dimensionless = unit(1, unit._zero) diff --git a/interfaces/python/MixMaster/Units/volume.py b/interfaces/python/MixMaster/Units/volume.py deleted file mode 100644 index 8c491eca3..000000000 --- a/interfaces/python/MixMaster/Units/volume.py +++ /dev/null @@ -1,18 +0,0 @@ -from length import meter, centimeter, foot, inch - -# -# Definitions of common volume units -# Data taken from Appendix F of Halliday, Resnick, Walker, "Fundamentals of Physics", -# fourth edition, John Willey and Sons, 1993 - -cubic_meter = meter**3 -cubic_centimeter = centimeter**3 -cubic_foot = foot**3 -cubic_inch = inch**3 - -liter = 1000 * cubic_centimeter - -us_fluid_ounce = 231./128 * cubic_inch -us_pint = 16 * us_fluid_ounce -us_fluid_quart = 2 * us_pint -us_fluid_gallon = 4 * us_fluid_quart diff --git a/interfaces/python/MixMaster/__init__.py b/interfaces/python/MixMaster/__init__.py deleted file mode 100644 index 58c70d95b..000000000 --- a/interfaces/python/MixMaster/__init__.py +++ /dev/null @@ -1,4 +0,0 @@ - -# from Cantera import * - -from main import MixMaster diff --git a/interfaces/python/MixMaster/config.py b/interfaces/python/MixMaster/config.py deleted file mode 100644 index c004001d5..000000000 --- a/interfaces/python/MixMaster/config.py +++ /dev/null @@ -1,5 +0,0 @@ - -from Cantera import * - -# thermo parametrizations -#from Cantera.Species.Thermo.NasaPolynomial import NasaPolynomial diff --git a/interfaces/python/MixMaster/flowpanel.py b/interfaces/python/MixMaster/flowpanel.py deleted file mode 100644 index 4efdfcf92..000000000 --- a/interfaces/python/MixMaster/flowpanel.py +++ /dev/null @@ -1,55 +0,0 @@ - - -# functionality imports -from Tkinter import * - -from Cantera.gui import menu, newflow - -class App: - def __init__(self, master): - - try: - self.root = master.root - except: - self.root = master - - self.frame = Frame(master) - self.frame.grid(row = 0, column = 0) - - self.makemenu(self.frame) - - self.quitbutton = Button(self.frame, text = "Quit", - command = self.frame.quit) - self.quitbutton.grid(row = 1, column = 0) - - self.newbutton = Button(self.frame, text = "New...", - command = self.notyet) - self.newbutton.grid(row = 1, column = 1) - - def notyet(self): - print 'not yet!' - - - def newflow(self): - n = newflow.NewFlowDialog(self.root) - - def makemenu(self,frame): - self.menubar = Frame(frame, relief=FLAT, bd=0) - self.menubar.grid(row = 0, column = 0) - - self.filemenu = menu.make_menu('File', self.menubar, - [('New...', self.newflow), - ('Open...', self.notyet), - ('Save As...', self.notyet), - 'separator', - ('Exit', frame.quit), - [] - ]) - - - -root = Tk() - -app = App(root) - -root.mainloop() diff --git a/interfaces/python/MixMaster/gri30.py b/interfaces/python/MixMaster/gri30.py deleted file mode 100644 index 713e6672e..000000000 --- a/interfaces/python/MixMaster/gri30.py +++ /dev/null @@ -1,1186 +0,0 @@ -from Cantera.Lib import build -elements = { - 'O':build.element(8, 'O', 'Oxygen', 15.9994), - 'H':build.element(1, 'H', 'Hydrogen', 1.00797), - 'C':build.element(6, 'C', 'Carbon', 12.011), - 'N':build.element(7, 'N', 'Nitrogen', 14.0067), - 'Ar':build.element(18, 'Ar', 'Argon', 39.948) -} -species = { - 'H2':Species( name = 'H2', - id = 'TPIS78', - elements = {'H': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.3372792, -4.94024731e-005, 4.99456778e-007, -1.79566394e-010, 2.00255376e-014, -950.158922, -3.20502331], - lowCoefficients = [2.34433112, 0.00798052075, -1.9478151e-005, 2.01572094e-008, -7.37611761e-012, -917.935173, 0.683010238]) ) -, - 'H':Species( name = 'H', - id = 'L 7/88', - elements = {'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.50000001, -2.30842973e-011, 1.61561948e-014, -4.73515235e-018, 4.98197357e-022, 25473.6599, -0.446682914], - lowCoefficients = [2.5, 7.05332819e-013, -1.99591964e-015, 2.30081632e-018, -9.27732332e-022, 25473.6599, -0.446682853]) ) -, - 'O':Species( name = 'O', - id = 'L 1/90', - elements = {'O': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.56942078, -8.59741137e-005, 4.19484589e-008, -1.00177799e-011, 1.22833691e-015, 29217.5791, 4.78433864], - lowCoefficients = [3.1682671, -0.00327931884, 6.64306396e-006, -6.12806624e-009, 2.11265971e-012, 29122.2592, 2.05193346]) ) -, - 'O2':Species( name = 'O2', - id = 'TPIS89', - elements = {'O': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.28253784, 0.00148308754, -7.57966669e-007, 2.09470555e-010, -2.16717794e-014, -1088.45772, 5.45323129], - lowCoefficients = [3.78245636, -0.00299673416, 9.84730201e-006, -9.68129509e-009, 3.24372837e-012, -1063.94356, 3.65767573]) ) -, - 'OH':Species( name = 'OH', - id = 'RUS 78', - elements = {'O': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.09288767, 0.000548429716, 1.26505228e-007, -8.79461556e-011, 1.17412376e-014, 3858.657, 4.4766961], - lowCoefficients = [3.99201543, -0.00240131752, 4.61793841e-006, -3.88113333e-009, 1.3641147e-012, 3615.08056, -0.103925458]) ) -, - 'H2O':Species( name = 'H2O', - id = 'L 8/89', - elements = {'O': 1, 'H': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.03399249, 0.00217691804, -1.64072518e-007, -9.7041987e-011, 1.68200992e-014, -30004.2971, 4.9667701], - lowCoefficients = [4.19864056, -0.0020364341, 6.52040211e-006, -5.48797062e-009, 1.77197817e-012, -30293.7267, -0.849032208]) ) -, - 'HO2':Species( name = 'HO2', - id = 'L 5/89', - elements = {'O': 2, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [4.0172109, 0.00223982013, -6.3365815e-007, 1.1424637e-010, -1.07908535e-014, 111.856713, 3.78510215], - lowCoefficients = [4.30179801, -0.00474912051, 2.11582891e-005, -2.42763894e-008, 9.29225124e-012, 294.80804, 3.71666245]) ) -, - 'H2O2':Species( name = 'H2O2', - id = 'L 7/88', - elements = {'O': 2, 'H': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [4.16500285, 0.00490831694, -1.90139225e-006, 3.71185986e-010, -2.87908305e-014, -17861.7877, 2.91615662], - lowCoefficients = [4.27611269, -0.000542822417, 1.67335701e-005, -2.15770813e-008, 8.62454363e-012, -17702.5821, 3.43505074]) ) -, - 'C':Species( name = 'C', - id = 'L11/88', - elements = {'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.49266888, 4.79889284e-005, -7.2433502e-008, 3.74291029e-011, -4.87277893e-015, 85451.2953, 4.80150373], - lowCoefficients = [2.55423955, -0.000321537724, 7.33792245e-007, -7.32234889e-010, 2.66521446e-013, 85443.8832, 4.53130848]) ) -, - 'CH':Species( name = 'CH', - id = 'TPIS79', - elements = {'C': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.87846473, 0.000970913681, 1.44445655e-007, -1.30687849e-010, 1.76079383e-014, 71012.4364, 5.48497999], - lowCoefficients = [3.48981665, 0.000323835541, -1.68899065e-006, 3.16217327e-009, -1.40609067e-012, 70797.2934, 2.08401108]) ) -, - 'CH2':Species( name = 'CH2', - id = 'L S/93', - elements = {'C': 1, 'H': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.87410113, 0.00365639292, -1.40894597e-006, 2.60179549e-010, -1.87727567e-014, 46263.604, 6.17119324], - lowCoefficients = [3.76267867, 0.000968872143, 2.79489841e-006, -3.85091153e-009, 1.68741719e-012, 46004.0401, 1.56253185]) ) -, - 'CH2(S)':Species( name = 'CH2(S)', - id = 'L S/93', - elements = {'C': 1, 'H': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.29203842, 0.00465588637, -2.01191947e-006, 4.17906e-010, -3.39716365e-014, 50925.9997, 8.62650169], - lowCoefficients = [4.19860411, -0.00236661419, 8.2329622e-006, -6.68815981e-009, 1.94314737e-012, 50496.8163, -0.769118967]) ) -, - 'CH3':Species( name = 'CH3', - id = 'L11/89', - elements = {'C': 1, 'H': 3}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.28571772, 0.00723990037, -2.98714348e-006, 5.95684644e-010, -4.67154394e-014, 16775.5843, 8.48007179], - lowCoefficients = [3.6735904, 0.00201095175, 5.73021856e-006, -6.87117425e-009, 2.54385734e-012, 16444.9988, 1.60456433]) ) -, - 'CH4':Species( name = 'CH4', - id = 'L 8/88', - elements = {'C': 1, 'H': 4}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [0.074851495, 0.0133909467, -5.73285809e-006, 1.22292535e-009, -1.0181523e-013, -9468.34459, 18.437318], - lowCoefficients = [5.14987613, -0.0136709788, 4.91800599e-005, -4.84743026e-008, 1.66693956e-011, -10246.6476, -4.64130376]) ) -, - 'CO':Species( name = 'CO', - id = 'TPIS79', - elements = {'O': 1, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.71518561, 0.00206252743, -9.98825771e-007, 2.30053008e-010, -2.03647716e-014, -14151.8724, 7.81868772], - lowCoefficients = [3.57953347, -0.00061035368, 1.01681433e-006, 9.07005884e-010, -9.04424499e-013, -14344.086, 3.50840928]) ) -, - 'CO2':Species( name = 'CO2', - id = 'L 7/88', - elements = {'O': 2, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.85746029, 0.00441437026, -2.21481404e-006, 5.23490188e-010, -4.72084164e-014, -48759.166, 2.27163806], - lowCoefficients = [2.35677352, 0.00898459677, -7.12356269e-006, 2.45919022e-009, -1.43699548e-013, -48371.9697, 9.90105222]) ) -, - 'HCO':Species( name = 'HCO', - id = 'L12/89', - elements = {'O': 1, 'H': 1, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.77217438, 0.00495695526, -2.48445613e-006, 5.89161778e-010, -5.33508711e-014, 4011.91815, 9.79834492], - lowCoefficients = [4.22118584, -0.00324392532, 1.37799446e-005, -1.33144093e-008, 4.33768865e-012, 3839.56496, 3.39437243]) ) -, - 'CH2O':Species( name = 'CH2O', - id = 'L 8/88', - elements = {'O': 1, 'H': 2, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [1.76069008, 0.00920000082, -4.42258813e-006, 1.00641212e-009, -8.8385564e-014, -13995.8323, 13.656323], - lowCoefficients = [4.79372315, -0.00990833369, 3.73220008e-005, -3.79285261e-008, 1.31772652e-011, -14308.9567, 0.6028129]) ) -, - 'CH2OH':Species( name = 'CH2OH', - id = 'GUNL93', - elements = {'O': 1, 'H': 3, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.69266569, 0.00864576797, -3.7510112e-006, 7.87234636e-010, -6.48554201e-014, -3242.50627, 5.81043215], - lowCoefficients = [3.86388918, 0.00559672304, 5.93271791e-006, -1.04532012e-008, 4.36967278e-012, -3193.91367, 5.47302243]) ) -, - 'CH3O':Species( name = 'CH3O', - id = '121686', - elements = {'O': 1, 'H': 3, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 3000.0, 101325.0, - highCoefficients = [3.770799, 0.007871497, -2.656384e-006, 3.944431e-010, -2.112616e-014, 127.83252, 2.929575], - lowCoefficients = [2.106204, 0.007216595, 5.338472e-006, -7.377636e-009, 2.07561e-012, 978.6011, 13.152177]) ) -, - 'CH3OH':Species( name = 'CH3OH', - id = 'L 8/88', - elements = {'O': 1, 'H': 4, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [1.78970791, 0.0140938292, -6.36500835e-006, 1.38171085e-009, -1.1706022e-013, -25374.8747, 14.5023623], - lowCoefficients = [5.71539582, -0.0152309129, 6.52441155e-005, -7.10806889e-008, 2.61352698e-011, -25642.7656, -1.50409823]) ) -, - 'C2H':Species( name = 'C2H', - id = 'L 1/91', - elements = {'C': 2, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.16780652, 0.00475221902, -1.83787077e-006, 3.04190252e-010, -1.7723277e-014, 67121.065, 6.63589475], - lowCoefficients = [2.88965733, 0.0134099611, -2.84769501e-005, 2.94791045e-008, -1.09331511e-011, 66839.3932, 6.22296438]) ) -, - 'C2H2':Species( name = 'C2H2', - id = 'L 1/91', - elements = {'C': 2, 'H': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [4.14756964, 0.00596166664, -2.37294852e-006, 4.67412171e-010, -3.61235213e-014, 25935.9992, -1.23028121], - lowCoefficients = [0.808681094, 0.0233615629, -3.55171815e-005, 2.80152437e-008, -8.50072974e-012, 26428.9807, 13.9397051]) ) -, - 'C2H3':Species( name = 'C2H3', - id = 'L 2/92', - elements = {'C': 2, 'H': 3}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [3.016724, 0.0103302292, -4.68082349e-006, 1.01763288e-009, -8.62607041e-014, 34612.8739, 7.78732378], - lowCoefficients = [3.21246645, 0.00151479162, 2.59209412e-005, -3.57657847e-008, 1.47150873e-011, 34859.8468, 8.51054025]) ) -, - 'C2H4':Species( name = 'C2H4', - id = 'L 1/91', - elements = {'C': 2, 'H': 4}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [2.03611116, 0.0146454151, -6.71077915e-006, 1.47222923e-009, -1.25706061e-013, 4939.88614, 10.3053693], - lowCoefficients = [3.95920148, -0.00757052247, 5.70990292e-005, -6.91588753e-008, 2.69884373e-011, 5089.77593, 4.09733096]) ) -, - 'C2H5':Species( name = 'C2H5', - id = 'L12/92', - elements = {'C': 2, 'H': 5}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [1.95465642, 0.0173972722, -7.98206668e-006, 1.75217689e-009, -1.49641576e-013, 12857.52, 13.4624343], - lowCoefficients = [4.30646568, -0.00418658892, 4.97142807e-005, -5.99126606e-008, 2.30509004e-011, 12841.6265, 4.70720924]) ) -, - 'C2H6':Species( name = 'C2H6', - id = 'L 8/88', - elements = {'C': 2, 'H': 6}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [1.0718815, 0.0216852677, -1.00256067e-005, 2.21412001e-009, -1.9000289e-013, -11426.3932, 15.1156107], - lowCoefficients = [4.29142492, -0.0055015427, 5.99438288e-005, -7.08466285e-008, 2.68685771e-011, -11522.2055, 2.66682316]) ) -, - 'HCCO':Species( name = 'HCCO', - id = 'SRIC91', - elements = {'O': 1, 'H': 1, 'C': 2}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 4000.0, 101325.0, - highCoefficients = [5.6282058, 0.0040853401, -1.5934547e-006, 2.8626052e-010, -1.9407832e-014, 19327.215, -3.9302595], - lowCoefficients = [2.2517214, 0.017655021, -2.3729101e-005, 1.7275759e-008, -5.0664811e-012, 20059.449, 12.490417]) ) -, - 'CH2CO':Species( name = 'CH2CO', - id = 'L 5/90', - elements = {'O': 1, 'H': 2, 'C': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 3500.0, 101325.0, - highCoefficients = [4.51129732, 0.00900359745, -4.16939635e-006, 9.23345882e-010, -7.94838201e-014, -7551.05311, 0.632247205], - lowCoefficients = [2.1358363, 0.0181188721, -1.73947474e-005, 9.34397568e-009, -2.01457615e-012, -7042.91804, 12.215648]) ) -, - 'HCCOH':Species( name = 'HCCOH', - id = 'SRI91', - elements = {'O': 1, 'H': 2, 'C': 2}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 5000.0, 101325.0, - highCoefficients = [5.9238291, 0.00679236, -2.5658564e-006, 4.4987841e-010, -2.9940101e-014, 7264.626, -7.6017742], - lowCoefficients = [1.2423733, 0.031072201, -5.0866864e-005, 4.3137131e-008, -1.4014594e-011, 8031.6143, 13.874319]) ) -, - 'N':Species( name = 'N', - id = 'L 6/88', - elements = {'N': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [2.4159429, 0.00017489065, -1.1902369e-007, 3.0226245e-011, -2.0360982e-015, 56133.773, 4.6496096], - lowCoefficients = [2.5, 0.0, 0.0, 0.0, 0.0, 56104.637, 4.1939087]) ) -, - 'NH':Species( name = 'NH', - id = 'And94', - elements = {'N': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [2.7836928, 0.001329843, -4.2478047e-007, 7.8348501e-011, -5.504447e-015, 42120.848, 5.7407799], - lowCoefficients = [3.4929085, 0.00031179198, -1.4890484e-006, 2.4816442e-009, -1.0356967e-012, 41880.629, 1.8483278]) ) -, - 'NH2':Species( name = 'NH2', - id = 'And89', - elements = {'N': 1, 'H': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [2.8347421, 0.0032073082, -9.3390804e-007, 1.3702953e-010, -7.9206144e-015, 22171.957, 6.5204163], - lowCoefficients = [4.2040029, -0.0021061385, 7.1068348e-006, -5.6115197e-009, 1.6440717e-012, 21885.91, -0.14184248]) ) -, - 'NH3':Species( name = 'NH3', - id = 'J 6/77', - elements = {'N': 1, 'H': 3}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [2.6344521, 0.005666256, -1.7278676e-006, 2.3867161e-010, -1.2578786e-014, -6544.6958, 6.5662928], - lowCoefficients = [4.2860274, -0.004660523, 2.1718513e-005, -2.2808887e-008, 8.2638046e-012, -6741.7285, -0.62537277]) ) -, - 'NNH':Species( name = 'NNH', - id = 'T07/93', - elements = {'N': 2, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [3.7667544, 0.0028915082, -1.041662e-006, 1.6842594e-010, -1.0091896e-014, 28650.697, 4.4705067], - lowCoefficients = [4.3446927, -0.0048497072, 2.0059459e-005, -2.1726464e-008, 7.9469539e-012, 28791.973, 2.977941]) ) -, - 'NO':Species( name = 'NO', - id = 'RUS 78', - elements = {'N': 1, 'O': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [3.2606056, 0.0011911043, -4.2917048e-007, 6.9457669e-011, -4.0336099e-015, 9920.9746, 6.3693027], - lowCoefficients = [4.2184763, -0.004638976, 1.1041022e-005, -9.3361354e-009, 2.803577e-012, 9844.623, 2.2808464]) ) -, - 'NO2':Species( name = 'NO2', - id = 'L 7/88', - elements = {'N': 1, 'O': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [4.8847542, 0.0021723956, -8.2806906e-007, 1.574751e-010, -1.0510895e-014, 2316.4983, -0.11741695], - lowCoefficients = [3.9440312, -0.001585429, 1.6657812e-005, -2.0475426e-008, 7.8350564e-012, 2896.6179, 6.3119917]) ) -, - 'N2O':Species( name = 'N2O', - id = 'L 7/88', - elements = {'N': 2, 'O': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [4.8230729, 0.0026270251, -9.5850874e-007, 1.6000712e-010, -9.7752303e-015, 8073.4048, -2.2017207], - lowCoefficients = [2.2571502, 0.011304728, -1.3671319e-005, 9.6819806e-009, -2.9307182e-012, 8741.7744, 10.757992]) ) -, - 'HNO':Species( name = 'HNO', - id = 'And93', - elements = {'N': 1, 'O': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [2.9792509, 0.0034944059, -7.8549778e-007, 5.7479594e-011, -1.9335916e-016, 11750.582, 8.6063728], - lowCoefficients = [4.5334916, -0.0056696171, 1.8473207e-005, -1.7137094e-008, 5.5454573e-012, 11548.297, 1.7498417]) ) -, - 'CN':Species( name = 'CN', - id = 'HBH92', - elements = {'N': 1, 'C': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [3.7459805, 4.3450775e-005, 2.9705984e-007, -6.8651806e-011, 4.4134173e-015, 51536.188, 2.7867601], - lowCoefficients = [3.6129351, -0.00095551327, 2.1442977e-006, -3.1516323e-010, -4.6430356e-013, 51708.34, 3.9804995]) ) -, - 'HCN':Species( name = 'HCN', - id = 'GRI/98', - elements = {'N': 1, 'C': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [3.8022392, 0.0031464228, -1.0632185e-006, 1.6619757e-010, -9.799757e-015, 14407.292, 1.5754601], - lowCoefficients = [2.2589886, 0.01005117, -1.3351763e-005, 1.0092349e-008, -3.0089028e-012, 14712.633, 8.9164419]) ) -, - 'H2CN':Species( name = 'H2CN', - id = '41687', - elements = {'N': 1, 'C': 1, 'H': 2}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 4000.0, 101325.0, - highCoefficients = [5.209703, 0.0029692911, -2.8555891e-007, -1.63555e-010, 3.0432589e-014, 27677.109, -4.444478], - lowCoefficients = [2.851661, 0.0056952331, 1.07114e-006, -1.622612e-009, -2.3511081e-013, 28637.82, 8.9927511]) ) -, - 'HCNN':Species( name = 'HCNN', - id = 'SRI/94', - elements = {'N': 2, 'C': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 5000.0, 101325.0, - highCoefficients = [5.8946362, 0.0039895959, -1.598238e-006, 2.9249395e-010, -2.0094686e-014, 53452.941, -5.1030502], - lowCoefficients = [2.5243194, 0.015960619, -1.8816354e-005, 1.212554e-008, -3.2357378e-012, 54261.984, 11.67587]) ) -, - 'HCNO':Species( name = 'HCNO', - id = 'BDEA94', - elements = {'N': 1, 'O': 1, 'C': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1382.0, 5000.0, 101325.0, - highCoefficients = [6.59860456, 0.00302778626, -1.07704346e-006, 1.71666528e-010, -1.01439391e-014, 17966.1339, -10.3306599], - lowCoefficients = [2.64727989, 0.0127505342, -1.04794236e-005, 4.41432836e-009, -7.57521466e-013, 19299.0252, 10.7332972]) ) -, - 'HOCN':Species( name = 'HOCN', - id = 'BDEA94', - elements = {'N': 1, 'O': 1, 'C': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1368.0, 5000.0, 101325.0, - highCoefficients = [5.89784885, 0.00316789393, -1.11801064e-006, 1.77243144e-010, -1.04339177e-014, -3706.53331, -6.18167825], - lowCoefficients = [3.78604952, 0.00688667922, -3.21487864e-006, 5.17195767e-010, 1.19360788e-014, -2826.984, 5.63292162]) ) -, - 'HNCO':Species( name = 'HNCO', - id = 'BDEA94', - elements = {'N': 1, 'O': 1, 'C': 1, 'H': 1}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1478.0, 5000.0, 101325.0, - highCoefficients = [6.22395134, 0.00317864004, -1.09378755e-006, 1.70735163e-010, -9.95021955e-015, -16659.9344, -8.38224741], - lowCoefficients = [3.63096317, 0.00730282357, -2.28050003e-006, -6.61271298e-010, 3.62235752e-013, -15587.3636, 6.19457727]) ) -, - 'NCO':Species( name = 'NCO', - id = 'EA 93', - elements = {'N': 1, 'C': 1, 'O': 1}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [5.1521845, 0.0023051761, -8.8033153e-007, 1.4789098e-010, -9.0977996e-015, 14004.123, -2.544266], - lowCoefficients = [2.8269308, 0.0088051688, -8.3866134e-006, 4.8016964e-009, -1.3313595e-012, 14682.477, 9.5504646]) ) -, - 'N2':Species( name = 'N2', - id = '121286', - elements = {'N': 2}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 5000.0, 101325.0, - highCoefficients = [2.92664, 0.0014879768, -5.68476e-007, 1.0097038e-010, -6.753351e-015, -922.7977, 5.980528], - lowCoefficients = [3.298677, 0.0014082404, -3.963222e-006, 5.641515e-009, -2.444854e-012, -1020.8999, 3.950372]) ) -, - 'AR':Species( name = 'AR', - id = '120186', - elements = {'Ar': 1}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 5000.0, 101325.0, - highCoefficients = [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366], - lowCoefficients = [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]) ) -, - 'C3H7':Species( name = 'C3H7', - id = 'L 9/84', - elements = {'C': 3, 'H': 7}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 5000.0, 101325.0, - highCoefficients = [7.7026987, 0.016044203, -5.283322e-006, 7.629859e-010, -3.9392284e-014, 8298.4336, -15.48018], - lowCoefficients = [1.0515518, 0.02599198, 2.380054e-006, -1.9609569e-008, 9.373247e-012, 10631.863, 21.122559]) ) -, - 'C3H8':Species( name = 'C3H8', - id = 'L 4/85', - elements = {'C': 3, 'H': 8}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 5000.0, 101325.0, - highCoefficients = [7.5341368, 0.018872239, -6.2718491e-006, 9.1475649e-010, -4.7838069e-014, -16467.516, -17.892349], - lowCoefficients = [0.93355381, 0.026424579, 6.1059727e-006, -2.1977499e-008, 9.5149253e-012, -13958.52, 19.201691]) ) -, - 'CH2CHO':Species( name = 'CH2CHO', - id = 'SAND86', - elements = {'O': 1, 'H': 3, 'C': 2}, - phase = 'G', - thermo = NasaPolynomial(300.0, 1000.0, 5000.0, 101325.0, - highCoefficients = [5.97567, 0.008130591, -2.743624e-006, 4.070304e-010, -2.176017e-014, 490.3218, -5.045251], - lowCoefficients = [3.409062, 0.010738574, 1.891492e-006, -7.158583e-009, 2.867385e-012, 1521.4766, 9.55829]) ) -, - 'CH3CHO':Species( name = 'CH3CHO', - id = 'L 8/88', - elements = {'O': 1, 'H': 4, 'C': 2}, - phase = 'G', - thermo = NasaPolynomial(200.0, 1000.0, 6000.0, 101325.0, - highCoefficients = [5.4041108, 0.011723059, -4.2263137e-006, 6.8372451e-010, -4.0984863e-014, -22593.122, -3.4807917], - lowCoefficients = [4.7294595, -0.0031932858, 4.7534921e-005, -5.7458611e-008, 2.1931112e-011, -21572.878, 4.1030159]) ) - -} -reactions = [ - build.reaction([(-2, 'O'), (1, 'O2')],[1002, 0, 1, 'M', 0], - {'H2': 1.4, 'AR': -0.17, 'C2H6': 2.0, 'CO': 0.75, 'CH4': 1.0, 'CO2': 2.6, 'H2O': 14.4}, - build.rateCoeff('3',build.arrhenius(120000000000.0, -1.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'H'), (1, 'OH')],[1002, 1, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('3',build.arrhenius(500000000000.0, -1.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'H2'), (1, 'H'), (1, 'OH')],[0, 2, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(38.7, 2.7, 3150.4781077) ),species), - build.reaction([(-1, 'O'), (-1, 'HO2'), (1, 'OH'), (1, 'O2')],[0, 3, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(20000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'H2O2'), (1, 'OH'), (1, 'HO2')],[0, 4, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(9630.0, 2.0, 2013.08505284) ),species), - build.reaction([(-1, 'O'), (-1, 'CH'), (1, 'H'), (1, 'CO')],[0, 5, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(57000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH2'), (1, 'H'), (1, 'HCO')],[0, 6, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(80000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH2(S)'), (1, 'H2'), (1, 'CO')],[0, 7, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(15000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH2(S)'), (1, 'H'), (1, 'HCO')],[0, 8, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(15000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH3'), (1, 'H'), (1, 'CH2O')],[0, 9, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(50600000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH4'), (1, 'OH'), (1, 'CH3')],[0, 10, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1020000.0, 1.5, 4328.13286361) ),species), - build.reaction([(-1, 'O'), (-1, 'CO'), (1, 'CO2')],[1003, 11, 1, 'M', 0], - {'H2': 1.0, 'O2': 5.0, 'AR': -0.5, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 2.5, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(18000000.0, 0.0, 1200.30196276), - build.arrhenius(602000000.0, 0.0, 1509.81378963), - None),species), - build.reaction([(-1, 'O'), (-1, 'HCO'), (1, 'OH'), (1, 'CO')],[0, 12, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'HCO'), (1, 'H'), (1, 'CO2')],[0, 13, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH2O'), (1, 'OH'), (1, 'HCO')],[0, 14, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(39000000000.0, 0.0, 1781.58027177) ),species), - build.reaction([(-1, 'O'), (-1, 'CH2OH'), (1, 'OH'), (1, 'CH2O')],[0, 15, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(10000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH3O'), (1, 'OH'), (1, 'CH2O')],[0, 16, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(10000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH3OH'), (1, 'OH'), (1, 'CH2OH')],[0, 17, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(388.0, 2.5, 1560.14091595) ),species), - build.reaction([(-1, 'O'), (-1, 'CH3OH'), (1, 'OH'), (1, 'CH3O')],[0, 18, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(130.0, 2.5, 2516.35631605) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H'), (1, 'CH'), (1, 'CO')],[0, 19, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(50000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H2'), (1, 'H'), (1, 'HCCO')],[0, 20, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(13500.0, 2.0, 956.215400101) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H2'), (1, 'OH'), (1, 'C2H')],[0, 21, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(4.6e+016, -1.41, 14569.70307) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H2'), (1, 'CO'), (1, 'CH2')],[0, 22, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(6940.0, 2.0, 956.215400101) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H3'), (1, 'H'), (1, 'CH2CO')],[0, 23, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H4'), (1, 'CH3'), (1, 'HCO')],[0, 24, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(12500.0, 1.83, 110.719677906) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H5'), (1, 'CH3'), (1, 'CH2O')],[0, 25, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(22400000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'C2H6'), (1, 'OH'), (1, 'C2H5')],[0, 26, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(89800.0, 1.92, 2863.61348767) ),species), - build.reaction([(-1, 'O'), (-1, 'HCCO'), (1, 'H'), (2, 'CO')],[0, 27, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(100000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O'), (-1, 'CH2CO'), (1, 'OH'), (1, 'HCCO')],[0, 28, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(10000000000.0, 0.0, 4026.17010569) ),species), - build.reaction([(-1, 'O'), (-1, 'CH2CO'), (1, 'CH2'), (1, 'CO2')],[0, 29, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1750000000.0, 0.0, 679.416205335) ),species), - build.reaction([(-1, 'O2'), (-1, 'CO'), (1, 'O'), (1, 'CO2')],[0, 30, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(2500000000.0, 0.0, 24056.3663815) ),species), - build.reaction([(-1, 'O2'), (-1, 'CH2O'), (1, 'HO2'), (1, 'HCO')],[0, 31, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(100000000000.0, 0.0, 20130.8505284) ),species), - build.reaction([(-1, 'H'), (-1, 'O2'), (1, 'HO2')],[1002, 32, 1, 'M', 0], - {'O2': -1.0, 'N2': -1.0, 'C2H6': 0.5, 'CO': -0.25, 'CO2': 0.5, 'H2O': -1.0, 'AR': -1.0}, - build.rateCoeff('3',build.arrhenius(2.8e+012, -0.86, 0.0) ),species), - build.reaction([(-1, 'H'), (-2, 'O2'), (1, 'HO2'), (1, 'O2')],[0, 33, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(2.08e+013, -1.24, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'O2'), (-1, 'H2O'), (1, 'HO2'), (1, 'H2O')],[0, 34, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1.126e+013, -0.76, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'O2'), (-1, 'N2'), (1, 'HO2'), (1, 'N2')],[0, 35, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(2.6e+013, -1.24, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'O2'), (-1, 'AR'), (1, 'HO2'), (1, 'AR')],[0, 36, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(700000000000.0, -0.8, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'O2'), (1, 'O'), (1, 'OH')],[0, 37, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(2.65e+013, -0.6707, 8576.24559638) ),species), - build.reaction([(-2, 'H'), (1, 'H2')],[1002, 38, 1, 'M', 0], - {'AR': -0.37, 'CH4': 1.0, 'CO2': -1.0, 'H2O': -1.0, 'C2H6': 2.0, 'H2': -1.0}, - build.rateCoeff('3',build.arrhenius(1e+012, -1.0, 0.0) ),species), - build.reaction([(-2, 'H'), (-1, 'H2'), (2, 'H2')],[0, 39, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(90000000000.0, -0.6, 0.0) ),species), - build.reaction([(-2, 'H'), (-1, 'H2O'), (1, 'H2'), (1, 'H2O')],[0, 40, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(6e+013, -1.25, 0.0) ),species), - build.reaction([(-2, 'H'), (-1, 'CO2'), (1, 'H2'), (1, 'CO2')],[0, 41, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(5.5e+014, -2.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'OH'), (1, 'H2O')],[1002, 42, 1, 'M', 0], - {'CH4': 1.0, 'AR': -0.62, 'H2O': 2.65, 'C2H6': 2.0, 'H2': -0.27}, - build.rateCoeff('3',build.arrhenius(2.2e+016, -2.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'HO2'), (1, 'O'), (1, 'H2O')],[0, 43, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(3970000000.0, 0.0, 337.695017614) ),species), - build.reaction([(-1, 'H'), (-1, 'HO2'), (1, 'O2'), (1, 'H2')],[0, 44, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(44800000000.0, 0.0, 537.493709109) ),species), - build.reaction([(-1, 'H'), (-1, 'HO2'), (2, 'OH')],[0, 45, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(84000000000.0, 0.0, 319.577252139) ),species), - build.reaction([(-1, 'H'), (-1, 'H2O2'), (1, 'HO2'), (1, 'H2')],[0, 46, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(12100.0, 2.0, 2617.0105687) ),species), - build.reaction([(-1, 'H'), (-1, 'H2O2'), (1, 'OH'), (1, 'H2O')],[0, 47, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(10000000000.0, 0.0, 1811.77654756) ),species), - build.reaction([(-1, 'H'), (-1, 'CH'), (1, 'C'), (1, 'H2')],[0, 48, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(165000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'CH2'), (1, 'CH3')],[1003, 49, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(600000000000.0, 0.0, 0.0), - build.arrhenius(1.04e+020, -2.76, 805.234021137), - build.troe([0.562, 91.0, 5836.0, 8552.0])),species), - build.reaction([(-1, 'H'), (-1, 'CH2(S)'), (1, 'CH'), (1, 'H2')],[0, 50, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'CH3'), (1, 'CH4')],[1003, 51, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 2.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(1.39e+013, -0.534, 269.753397081), - build.arrhenius(2.62e+027, -4.76, 1227.98188223), - build.troe([0.783, 74.0, 2941.0, 6964.0])),species), - build.reaction([(-1, 'H'), (-1, 'CH4'), (1, 'CH3'), (1, 'H2')],[0, 52, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(660000.0, 1.62, 5455.46049321) ),species), - build.reaction([(-1, 'H'), (-1, 'HCO'), (1, 'CH2O')],[1003, 53, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(1090000000.0, 0.48, -130.850528435), - build.arrhenius(2.47e+018, -2.57, 213.890286865), - build.troe([0.7824, 271.0, 2755.0, 6570.0])),species), - build.reaction([(-1, 'H'), (-1, 'HCO'), (1, 'H2'), (1, 'CO')],[0, 54, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(73400000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'CH2O'), (1, 'CH2OH')],[1003, 55, 1, 'M', 0], - {'C2H6': 2.0, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0, 'CO': 0.5, 'H2': 1.0}, - build.rateCoeff('f',build.arrhenius(540000000.0, 0.454, 1811.77654756), - build.arrhenius(1.27e+026, -4.82, 3286.36134877), - build.troe([0.7187, 103.0, 1291.0, 4160.0])),species), - build.reaction([(-1, 'H'), (-1, 'CH2O'), (1, 'CH3O')],[1003, 56, 1, 'M', 0], - {'C2H6': 2.0, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0, 'CO': 0.5, 'H2': 1.0}, - build.rateCoeff('f',build.arrhenius(540000000.0, 0.454, 1308.50528435), - build.arrhenius(2.2e+024, -4.8, 2798.18822345), - build.troe([0.758, 94.0, 1555.0, 4200.0])),species), - build.reaction([(-1, 'H'), (-1, 'CH2O'), (1, 'HCO'), (1, 'H2')],[0, 57, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(57400.0, 1.9, 1379.96980372) ),species), - build.reaction([(-1, 'H'), (-1, 'CH2OH'), (1, 'CH3OH')],[1003, 58, 1, 'M', 0], - {'C2H6': 2.0, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0, 'CO': 0.5, 'H2': 1.0}, - build.rateCoeff('f',build.arrhenius(1055000000.0, 0.5, 43.2813286361), - build.arrhenius(4.36e+025, -4.65, 2556.61801711), - build.troe([0.6, 100.0, 90000.0, 10000.0])),species), - build.reaction([(-1, 'H'), (-1, 'CH2OH'), (1, 'H2'), (1, 'CH2O')],[0, 59, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(20000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'CH2OH'), (1, 'OH'), (1, 'CH3')],[0, 60, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(165000000.0, 0.65, -142.929038752) ),species), - build.reaction([(-1, 'H'), (-1, 'CH2OH'), (1, 'CH2(S)'), (1, 'H2O')],[0, 61, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(32800000000.0, -0.09, 306.995470559) ),species), - build.reaction([(-1, 'H'), (-1, 'CH3O'), (1, 'CH3OH')],[1003, 62, 1, 'M', 0], - {'C2H6': 2.0, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0, 'CO': 0.5, 'H2': 1.0}, - build.rateCoeff('f',build.arrhenius(2430000000.0, 0.515, 25.1635631605), - build.arrhenius(4.66e+035, -7.44, 7086.05938601), - build.troe([0.7, 100.0, 90000.0, 10000.0])),species), - build.reaction([(-1, 'H'), (-1, 'CH3O'), (1, 'H'), (1, 'CH2OH')],[0, 63, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(41500.0, 1.63, 968.293910418) ),species), - build.reaction([(-1, 'H'), (-1, 'CH3O'), (1, 'H2'), (1, 'CH2O')],[0, 64, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(20000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'CH3O'), (1, 'OH'), (1, 'CH3')],[0, 65, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1500000000.0, 0.5, -55.3598389532) ),species), - build.reaction([(-1, 'H'), (-1, 'CH3O'), (1, 'CH2(S)'), (1, 'H2O')],[0, 66, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(262000000000.0, -0.23, 538.500251636) ),species), - build.reaction([(-1, 'H'), (-1, 'CH3OH'), (1, 'CH2OH'), (1, 'H2')],[0, 67, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(17000.0, 2.1, 2450.93105184) ),species), - build.reaction([(-1, 'H'), (-1, 'CH3OH'), (1, 'CH3O'), (1, 'H2')],[0, 68, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(4200.0, 2.1, 2450.93105184) ),species), - build.reaction([(-1, 'H'), (-1, 'C2H'), (1, 'C2H2')],[1003, 69, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(1e+014, -1.0, 0.0), - build.arrhenius(3.75e+027, -4.8, 956.215400101), - build.troe([0.6464, 132.0, 1315.0, 5566.0])),species), - build.reaction([(-1, 'H'), (-1, 'C2H2'), (1, 'C2H3')],[1003, 70, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(5600000000.0, 0.0, 1207.85103171), - build.arrhenius(3.8e+034, -7.27, 3633.61852038), - build.troe([0.7507, 98.5, 1302.0, 4167.0])),species), - build.reaction([(-1, 'H'), (-1, 'C2H3'), (1, 'C2H4')],[1003, 71, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(6080000000.0, 0.27, 140.915953699), - build.arrhenius(1.4e+024, -3.86, 1670.86059386), - build.troe([0.782, 207.5, 2663.0, 6095.0])),species), - build.reaction([(-1, 'H'), (-1, 'C2H3'), (1, 'H2'), (1, 'C2H2')],[0, 72, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'C2H4'), (1, 'C2H5')],[1003, 73, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(540000000.0, 0.454, 915.953699044), - build.arrhenius(6e+035, -7.62, 3507.80070458), - build.troe([0.9753, 210.0, 984.0, 4374.0])),species), - build.reaction([(-1, 'H'), (-1, 'C2H4'), (1, 'C2H3'), (1, 'H2')],[0, 74, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1325.0, 2.53, 6160.0402617) ),species), - build.reaction([(-1, 'H'), (-1, 'C2H5'), (1, 'C2H6')],[1003, 75, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(5.21e+014, -0.99, 795.168595873), - build.arrhenius(1.99e+035, -7.08, 3364.36839456), - build.troe([0.8422, 125.0, 2219.0, 6882.0])),species), - build.reaction([(-1, 'H'), (-1, 'C2H5'), (1, 'H2'), (1, 'C2H4')],[0, 76, 1, '', 0],{}, - 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build.reaction([(-1, 'OH'), (-1, 'H2O2'), (1, 'HO2'), (1, 'H2O')],[0, 87, 1, '', 1],{}, - build.rateCoeff('s',build.arrhenius(2000000000.0, 0.0, 214.896829391) ),species), - build.reaction([(-1, 'OH'), (-1, 'H2O2'), (1, 'HO2'), (1, 'H2O')],[0, 88, 1, '', 1],{}, - build.rateCoeff('s',build.arrhenius(1.7e+015, 0.0, 14801.207851) ),species), - build.reaction([(-1, 'OH'), (-1, 'C'), (1, 'H'), (1, 'CO')],[0, 89, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(50000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH'), (1, 'H'), (1, 'HCO')],[0, 90, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2'), (1, 'H'), (1, 'CH2O')],[0, 91, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(20000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2'), (1, 'CH'), (1, 'H2O')],[0, 92, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(11300.0, 2.0, 1509.81378963) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2(S)'), (1, 'H'), (1, 'CH2O')],[0, 93, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH3'), (1, 'CH3OH')],[1003, 94, 1, 'M', 0], - {'C2H6': 2.0, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0, 'CO': 0.5, 'H2': 1.0}, - build.rateCoeff('f',build.arrhenius(2.79e+015, -1.43, 669.35078007), - build.arrhenius(4e+030, -5.92, 1580.27176648), - build.troe([0.412, 195.0, 5900.0, 6394.0])),species), - build.reaction([(-1, 'OH'), (-1, 'CH3'), (1, 'CH2'), (1, 'H2O')],[0, 95, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(56000.0, 1.6, 2727.7302466) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH3'), (1, 'CH2(S)'), (1, 'H2O')],[0, 96, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(6.44e+014, -1.34, 713.13537997) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH4'), (1, 'CH3'), (1, 'H2O')],[0, 97, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(100000.0, 1.6, 1570.20634122) ),species), - build.reaction([(-1, 'OH'), (-1, 'CO'), (1, 'H'), (1, 'CO2')],[0, 98, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(47600.0, 1.228, 35.2289884248) ),species), - build.reaction([(-1, 'OH'), (-1, 'HCO'), (1, 'H2O'), (1, 'CO')],[0, 99, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(50000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2O'), (1, 'HCO'), (1, 'H2O')],[0, 100, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(3430000.0, 1.18, -224.962254655) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2OH'), (1, 'H2O'), (1, 'CH2O')],[0, 101, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(5000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH3O'), (1, 'H2O'), (1, 'CH2O')],[0, 102, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(5000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH3OH'), (1, 'CH2OH'), (1, 'H2O')],[0, 103, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1440.0, 2.0, -422.747861097) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH3OH'), (1, 'CH3O'), (1, 'H2O')],[0, 104, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(6300.0, 2.0, 754.906894816) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H'), (1, 'H'), (1, 'HCCO')],[0, 105, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(20000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H2'), (1, 'H'), (1, 'CH2CO')],[0, 106, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(2.18e-007, 4.5, -503.271263211) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H2'), (1, 'H'), (1, 'HCCOH')],[0, 107, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(504.0, 2.3, 6794.16205335) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H2'), (1, 'C2H'), (1, 'H2O')],[0, 108, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(33700.0, 2.0, 7045.79768495) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H2'), (1, 'CH3'), (1, 'CO')],[0, 109, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(4.83e-007, 4.0, -1006.54252642) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H3'), (1, 'H2O'), (1, 'C2H2')],[0, 110, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(5000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H4'), (1, 'C2H3'), (1, 'H2O')],[0, 111, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(3600.0, 2.0, 1258.17815803) ),species), - build.reaction([(-1, 'OH'), (-1, 'C2H6'), (1, 'C2H5'), (1, 'H2O')],[0, 112, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(3540.0, 2.12, 437.845998993) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2CO'), (1, 'HCCO'), (1, 'H2O')],[0, 113, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(7500000000.0, 0.0, 1006.54252642) ),species), - build.reaction([(-2, 'HO2'), (1, 'O2'), (1, 'H2O2')],[0, 114, 1, '', 1],{}, - build.rateCoeff('s',build.arrhenius(130000000.0, 0.0, -820.332159034) ),species), - build.reaction([(-2, 'HO2'), (1, 'O2'), (1, 'H2O2')],[0, 115, 1, '', 1],{}, - build.rateCoeff('s',build.arrhenius(420000000000.0, 0.0, 6039.25515853) ),species), - build.reaction([(-1, 'HO2'), (-1, 'CH2'), (1, 'OH'), (1, 'CH2O')],[0, 116, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(20000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'HO2'), (-1, 'CH3'), (1, 'O2'), (1, 'CH4')],[0, 117, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'HO2'), (-1, 'CH3'), (1, 'OH'), (1, 'CH3O')],[0, 118, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(37800000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'HO2'), (-1, 'CO'), (1, 'OH'), (1, 'CO2')],[0, 119, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(150000000000.0, 0.0, 11877.2018118) ),species), - build.reaction([(-1, 'HO2'), (-1, 'CH2O'), (1, 'HCO'), (1, 'H2O2')],[0, 120, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(5600.0, 2.0, 6039.25515853) ),species), - build.reaction([(-1, 'C'), (-1, 'O2'), (1, 'O'), (1, 'CO')],[0, 121, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(58000000000.0, 0.0, 289.884247609) ),species), - build.reaction([(-1, 'C'), (-1, 'CH2'), (1, 'H'), (1, 'C2H')],[0, 122, 1, '', 0],{}, - 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build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH'), (-1, 'CH4'), (1, 'H'), (1, 'C2H4')],[0, 129, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(60000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH'), (-1, 'CO'), (1, 'HCCO')],[1003, 130, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(50000000000.0, 0.0, 0.0), - build.arrhenius(2.69e+022, -3.74, 974.333165576), - build.troe([0.5757, 237.0, 1652.0, 5069.0])),species), - build.reaction([(-1, 'CH'), (-1, 'CO2'), (1, 'HCO'), (1, 'CO')],[0, 131, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(190000000000.0, 0.0, 7947.65978863) ),species), - build.reaction([(-1, 'CH'), (-1, 'CH2O'), (1, 'H'), (1, 'CH2CO')],[0, 132, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(94600000000.0, 0.0, -259.184700554) ),species), - build.reaction([(-1, 'CH'), (-1, 'HCCO'), (1, 'CO'), (1, 'C2H2')],[0, 133, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(50000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH2'), (-1, 'O2'), (1, 'OH'), (1, 'H'), (1, 'CO')],[0, 134, 0, '', 0],{}, - build.rateCoeff('s',build.arrhenius(5000000000.0, 0.0, 754.906894816) ),species), - build.reaction([(-1, 'CH2'), (-1, 'H2'), (1, 'H'), (1, 'CH3')],[0, 135, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(500.0, 2.0, 3638.65123301) ),species), - build.reaction([(-2, 'CH2'), (1, 'H2'), (1, 'C2H2')],[0, 136, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1.6e+012, 0.0, 6011.07196779) ),species), - build.reaction([(-1, 'CH2'), (-1, 'CH3'), (1, 'H'), (1, 'C2H4')],[0, 137, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(40000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH2'), (-1, 'CH4'), (2, 'CH3')],[0, 138, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(2460.0, 2.0, 4162.05334675) ),species), - build.reaction([(-1, 'CH2'), (-1, 'CO'), (1, 'CH2CO')],[1003, 139, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(810000000.0, 0.5, 2269.75339708), - build.arrhenius(2.69e+027, -5.11, 3570.70961248), - build.troe([0.5907, 275.0, 1226.0, 5185.0])),species), - build.reaction([(-1, 'CH2'), (-1, 'HCCO'), (1, 'C2H3'), (1, 'CO')],[0, 140, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'N2'), (1, 'CH2'), (1, 'N2')],[0, 141, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(15000000000.0, 0.0, 301.962757927) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'AR'), (1, 'CH2'), (1, 'AR')],[0, 142, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(9000000000.0, 0.0, 301.962757927) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'O2'), (1, 'H'), (1, 'OH'), (1, 'CO')],[0, 143, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(28000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'O2'), (1, 'CO'), (1, 'H2O')],[0, 144, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(12000000000.0, 0.0, 0.0) ),species), - 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build.reaction([(-1, 'CH2(S)'), (-1, 'CO'), (1, 'CH2'), (1, 'CO')],[0, 150, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(9000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'CO2'), (1, 'CH2'), (1, 'CO2')],[0, 151, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(7000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'CO2'), (1, 'CO'), (1, 'CH2O')],[0, 152, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(14000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'C2H6'), (1, 'CH3'), (1, 'C2H5')],[0, 153, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(40000000000.0, 0.0, -276.799194766) ),species), - build.reaction([(-1, 'CH3'), (-1, 'O2'), (1, 'O'), (1, 'CH3O')],[0, 154, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(35600000000.0, 0.0, 15339.7081027) ),species), - build.reaction([(-1, 'CH3'), (-1, 'O2'), (1, 'OH'), (1, 'CH2O')],[0, 155, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(2310000000.0, 0.0, 10223.9557121) ),species), - 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build.rateCoeff('s',build.arrhenius(3.1e+014, -1.38, 639.154504278) ),species), - build.reaction([(-1, 'CH2'), (-1, 'NO'), (1, 'OH'), (1, 'HCN')],[0, 249, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(290000000000.0, -0.69, 382.48616004) ),species), - build.reaction([(-1, 'CH2'), (-1, 'NO'), (1, 'H'), (1, 'HCNO')],[0, 250, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(38000000000.0, -0.36, 291.897332662) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'NO'), (1, 'H'), (1, 'HNCO')],[0, 251, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(3.1e+014, -1.38, 639.154504278) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'NO'), (1, 'OH'), (1, 'HCN')],[0, 252, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(290000000000.0, -0.69, 382.48616004) ),species), - build.reaction([(-1, 'CH2(S)'), (-1, 'NO'), (1, 'H'), (1, 'HCNO')],[0, 253, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(38000000000.0, -0.36, 291.897332662) ),species), - build.reaction([(-1, 'CH3'), (-1, 'NO'), (1, 'HCN'), (1, 'H2O')],[0, 254, 1, '', 0],{}, - 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build.rateCoeff('s',build.arrhenius(18100000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'O2'), (-1, 'CH2CHO'), (1, 'OH'), (2, 'HCO')],[0, 306, 0, '', 0],{}, - build.rateCoeff('s',build.arrhenius(23500000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'CH2CHO'), (1, 'CH3'), (1, 'HCO')],[0, 307, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(22000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'CH2CHO'), (1, 'CH2CO'), (1, 'H2')],[0, 308, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(11000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2CHO'), (1, 'H2O'), (1, 'CH2CO')],[0, 309, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(12000000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'OH'), (-1, 'CH2CHO'), (1, 'HCO'), (1, 'CH2OH')],[0, 310, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(30100000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH3'), (-1, 'C2H5'), (1, 'C3H8')],[1003, 311, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(9430000000.0, 0.0, 0.0), - build.arrhenius(2.71e+068, -16.82, 6575.23905385), - build.troe([0.1527, 291.0, 2742.0, 7748.0])),species), - build.reaction([(-1, 'O'), (-1, 'C3H8'), (1, 'OH'), (1, 'C3H7')],[0, 312, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(193.0, 2.68, 1870.15601409) ),species), - build.reaction([(-1, 'H'), (-1, 'C3H8'), (1, 'C3H7'), (1, 'H2')],[0, 313, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(1320.0, 2.54, 3400.10065425) ),species), - build.reaction([(-1, 'OH'), (-1, 'C3H8'), (1, 'C3H7'), (1, 'H2O')],[0, 314, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(31600.0, 1.8, 470.055359839) ),species), - build.reaction([(-1, 'C3H7'), (-1, 'H2O2'), (1, 'HO2'), (1, 'C3H8')],[0, 315, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(0.378, 2.72, 754.906894816) ),species), - build.reaction([(-1, 'CH3'), (-1, 'C3H8'), (1, 'C3H7'), (1, 'CH4')],[0, 316, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(0.000903, 3.65, 3600.40261701) ),species), - build.reaction([(-1, 'CH3'), (-1, 'C2H4'), (1, 'C3H7')],[1003, 317, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(2550.0, 1.6, 2868.6462003), - build.arrhenius(3e+057, -14.6, 9144.43885254), - build.troe([0.1894, 277.0, 8748.0, 7891.0])),species), - build.reaction([(-1, 'O'), (-1, 'C3H7'), (1, 'C2H5'), (1, 'CH2O')],[0, 318, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(96400000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'H'), (-1, 'C3H7'), (1, 'C3H8')],[1003, 319, 1, 'M', 0], - {'H2': 1.0, 'AR': -0.3, 'C2H6': 2.0, 'CO': 0.5, 'CH4': 1.0, 'CO2': 1.0, 'H2O': 5.0}, - build.rateCoeff('f',build.arrhenius(36130000000.0, 0.0, 0.0), - build.arrhenius(4.42e+055, -13.545, 5715.65173629), - build.troe([0.315, 369.0, 3285.0, 6667.0])),species), - build.reaction([(-1, 'H'), (-1, 'C3H7'), (1, 'CH3'), (1, 'C2H5')],[0, 320, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(4060.0, 2.19, 447.911424258) ),species), - build.reaction([(-1, 'OH'), (-1, 'C3H7'), (1, 'C2H5'), (1, 'CH2OH')],[0, 321, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(24100000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'HO2'), (-1, 'C3H7'), (1, 'O2'), (1, 'C3H8')],[0, 322, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(25500000.0, 0.255, -474.584801208) ),species), - build.reaction([(-1, 'HO2'), (-1, 'C3H7'), (1, 'OH'), (1, 'C2H5'), (1, 'CH2O')],[0, 323, 0, '', 0],{}, - build.rateCoeff('s',build.arrhenius(24100000000.0, 0.0, 0.0) ),species), - build.reaction([(-1, 'CH3'), (-1, 'C3H7'), (2, 'C2H5')],[0, 324, 1, '', 0],{}, - build.rateCoeff('s',build.arrhenius(19270000000.0, -0.32, 0.0) ),species) -] -gri30 = build.mechanism(elements, species, reactions) diff --git a/interfaces/python/MixMaster/main.py b/interfaces/python/MixMaster/main.py deleted file mode 100644 index 434cd8ee2..000000000 --- a/interfaces/python/MixMaster/main.py +++ /dev/null @@ -1,325 +0,0 @@ -############################################################################# -# -# MixMaster -# -############################################################################# - -# options -_app_title = 'MixMaster' -_app_version = '1.0' - - -# functionality imports -from Tkinter import * -import tkMessageBox -import sys, os, string - -# Cantera imports -from Cantera import * -from Cantera.num import zeros -import utilities -from Cantera.gases import IdealGasMix - -# local imports -from TransportFrame import TransportFrame -from CompositionFrame import MixtureFrame -from ThermoFrame import ThermoFrame -from ImportFrame import ImportFrame -from DataFrame import DataFrame -from KineticsFrame import SpeciesKineticsFrame, ReactionKineticsFrame, ReactionPathFrame -#from Edit import EditFrame -from MechManager import MechManager, _autoload -from UnitChooser import UnitVar -from ControlPanel import ControlWindow -from ControlPanel import make_menu, menuitem_state -from Mix import Mix, Species - -def testit(): - return - - -class MixMaster: - - def stop(self): - sys.exit(0) - - def openmech(self): - from tkFileDialog import askopenfilename - pathname = askopenfilename(filetypes=[("Cantera Input Files", "*.cti"), - ("XML Files", "*.xml *.ctml"), - ("All Files", "*.*")]) - if pathname: - self.loadmech('', pathname) - - - def loadmech(self, mechname, pathname, mw=1): - - p = os.path.normpath(os.path.dirname(pathname)) - self.fname = os.path.basename(pathname) - ff = os.path.splitext(self.fname) - - try: - self.mech = IdealGasMix(pathname) - self.mechname = ff[0] - - except: - utilities.handleError('could not create gas mixture object: ' - +ff[0]+'\n') - self.mechname = 'Error' - return - - self.makeMix() - - if not mechname: - mechname = self.mechname - - self.mechframe.addMechanism(mechname, self.mech) - if mw==1: - self.makeWindows() - - - def addWindow(self, name, w): - """Add a new window, or replace an existing one.""" - wstate = '' - if self._windows.has_key(name): - try: - wstate = self._windows[name].master.state() - self._windows[name].master.destroy() - except: - pass - else: - wstate = 'withdrawn' - self._windows[name] = w - self._vis[name] = IntVar() - if wstate == 'withdrawn': - self._windows[name].master.withdraw() - else: - self._windows[name].show() - - - - def update(self): - """Update all windows to reflect the current mixture state.""" - for w in self._windows.keys(): - try: - m = self._windows[w].master - if m.state() != 'withdrawn': - self._windows[w].show() - except: - pass - self.thermo.showState() - self.mixfr.show() - - - - def makeMix(self): - self.mix = Mix(self.mech) - nsp = self.mech.nSpecies() - self.species = [] - nm = self.mech.speciesNames() - - for k in range(nsp): - self.species.append(Species(self.mech, nm[k])) - - x = self.mech.moleFractions() - self.mix.setMoles(x) - self.mix.set(temperature = self.mech.temperature(), - pressure = self.mech.pressure()) - - - - def __init__(self, master=None): - """ - Create a new Application instance. - Usually this is only called once. - """ - if master: - self.master = master - else: - t = Tk() - self.master = t - - self._windows = {} - self._vis = {} - self.windows = [] - - self.cwin = ControlWindow(_app_title,self.master) - self.cwin.master.resizable(FALSE,FALSE) - - self.menubar = Frame(self.cwin, relief=GROOVE,bd=2) - self.menubar.grid(row=0,column=0,sticky=N+W+E) - - self.mixfr = None - self.thermo = None - self.transport = None - self.kinetics = None - self.rxndata = None - self.rxnpaths = None - self.edit = None - self.fname = None - - self.mechframe = MechManager(self.cwin, self) - self.mechframe.grid(row=1,column=0,sticky=N+W) - - fileitems = [('Load Mixture...', self.openmech), - ('Import Mechanism File...',self.importfile), - 'separator', - ('Load Data File...',self.showdata), - 'separator', - ('Exit', self.stop), - [] - ] - self.filemenu = make_menu('File', self.menubar, fileitems) - - - self.vtherm = IntVar() - self.vcomp = IntVar() - self.vtran = IntVar() - self.vkin = IntVar() - self.vrxn = IntVar() - self.vrxn.set(0) - self.vtherm.set(1) - self.vedit = IntVar() - - - dataitems = [(' Import Flame Data', testit), - (' Import CSV Data', testit), - []] - #self.datamenu = make_menu('Data', self.menubar, dataitems) - - - #toolitems = [(' Convert...', self.importfile), - # []] - #self.toolmenu = make_menu('Tools', self.menubar, toolitems) - - - w = [(' Thermodynamic State', self.showthermo, 'check', self.vtherm), - (' Composition', self.showcomp, 'check', self.vcomp), - 'separator', - (' Kinetics', self.showkinetics, 'check', self.vkin), - (' Reactions...', self.showrxns), - (' Reaction Paths...', self.showrpaths), - []] - - self.viewmenu = make_menu('Windows', self.menubar, w) - - self.helpmenu = make_menu('Help', self.menubar, - [('About '+_app_title+'...', self.aboutmix), - ('About Cantera...', testit), - [] - - ]) - - # load the preloaded mechanisms - for m in _autoload: - self.loadmech(m[0],m[1],0) - - self.makeWindows() - self.addWindow('import',ImportFrame(self)) - - self.vtherm.set(1) - self.showthermo() -## self.vcomp.set(1) -## self.showcomp() - - self.master.iconify() - self.master.update() - self.master.deiconify() - self.cwin.mainloop() - - - def importfile(self): - #self.vimport.set(1) - w = self._windows['import'] - w.show() - - - def makeWindows(self): -# if self.mixfr: - for w in self.windows: - try: - w.destroy() - except: - pass - - fr = [MixtureFrame, ThermoFrame, TransportFrame] - - self.mixfr = MixtureFrame(self.cwin, self) - self.thermo = ThermoFrame(self.cwin, self) - -# self.transport = TransportFrame(self.cwin, self) - self.kinetics = SpeciesKineticsFrame(self.cwin, self) - - self.addWindow('rxndata',ReactionKineticsFrame(self.vrxn, self)) - self.addWindow('rxnpaths',ReactionPathFrame(self)) - self.addWindow('dataset',DataFrame(None, self)) - - - #self.edit = EditFrame(t, self) - - self.windows = [self.mixfr, - self.thermo, self.transport, - self.kinetics] - - self.showthermo() - self.showcomp() - #self.showtransport() - self.showkinetics() - #self.showrxns() - #self.showrpaths() - #self.showdata() - - if self.mech: - self.mechframe.grid(row=1,column=0) - else: - self.mechframe.grid_forget() - #self.showedit() - - def show(self, frame, vis, row, col): - if vis: - frame.grid(row=row,column=col,sticky=N+E+S+W) - else: - frame.grid_forget() - - def showthermo(self): - if self.thermo: - self.show(self.thermo, self.vtherm.get(), 7, 0) - - def showcomp(self): - if self.mixfr: - self.show(self.mixfr, self.vcomp.get(), 8, 0) - - def showkinetics(self): - if self.kinetics: - self.show(self.kinetics, self.vkin.get(), 10, 0) - - def showrxns(self): - self._windows['rxndata'].show() - - def showrpaths(self): - self._windows['rxnpaths'].show() - - def showdata(self): - self._windows['dataset'].browseForDatafile() - - def aboutmix(self): - - m = tkMessageBox.showinfo(title = 'About MixMaster', - message = """ - MixMaster - - version """+_app_version+""" - -written by: - -Prof. David G. Goodwin -California Institute of Technology - -copyright 2003 -California Institute of Technology - """) - - - -if __name__ == "__main__": - MixMaster() diff --git a/interfaces/python/MixMaster/menu.py b/interfaces/python/MixMaster/menu.py deleted file mode 100644 index 569c9e881..000000000 --- a/interfaces/python/MixMaster/menu.py +++ /dev/null @@ -1,31 +0,0 @@ -from Tkinter import * - -def make_menu(name, menubar, list): - from types import * - button=Menubutton(menubar, text=name, padx=3,pady=1) - button.pack(side=LEFT, anchor=W) - menu = Menu(button,tearoff=FALSE) - for entry in list: - if entry == 'separator': - menu.add_separator({}) - elif type(entry)==ListType: - for num in entry: - menu.entryconfig(num,state=DISABLED) - elif type(entry[1]) != ListType: - if len(entry) == 2 or entry[2] == 'command': - menu.add_command(label=entry[0], - command=entry[1]) - elif entry[2] == 'check': - entry[3].set(0) - if len(entry) >= 5: val = entry[4] - else: val = 1 - menu.add_checkbutton(label=entry[0], - command=entry[1], variable = entry[3], - onvalue=val) - else: - submenu=make_menu(entry[0],menu, entry[1]) - menu.add_cascade(label=entry[0], - menu=submenu) - - button['menu']=menu - return button diff --git a/interfaces/python/MixMaster/newflow.py b/interfaces/python/MixMaster/newflow.py deleted file mode 100644 index 2da711a20..000000000 --- a/interfaces/python/MixMaster/newflow.py +++ /dev/null @@ -1,130 +0,0 @@ - -from Tkinter import * -from tkFileDialog import askopenfilename -import tkMessageBox - -from Cantera.gases import IdealGasMix -from Cantera import * - -class NewFlowDialog: - - def __init__(self, parent): - - top = self.top = Toplevel(parent) - - pl = Label(top, text='Pressure') - pl.grid(row = 0, column = 0) - - geom = Frame(top, bd=2, relief=GROOVE) - geom.grid(row = 1, column = 0) - lb = Listbox(geom) - for item in ["One-Dimensional", "Stagnation"]: - lb.insert(END, item) - lb.grid(row = 0, column = 0) - glb = Listbox(geom) - for item in ["Axisymmetric","2D"]: - glb.insert(END, item) - glb.grid(row = 1, column = 0) - - # ------------- pressure input ---------------- - - self.p = DoubleVar() - self.pbox = Entry(top, textvariable = self.p) - self.pbox.grid(row = 0, column = 1) - - - - # ------------- gas file name input ----------- - - - gasf = Frame(top, bd=2, relief=GROOVE) - gasf.grid(row = 4, column = 0, columnspan=2) - gl = Label(gasf, text='Gas Mixture Specification') - gl.grid(row = 0, column = 0) - - - self.infile = StringVar() - Label(gasf, text='Mixture Input File').grid(row = 1, column = 0) - Entry(gasf, textvariable = self.infile).grid(row = 1, column = 1) - Button(gasf, text='Browse..', command=self.getinfile).grid(row = 1, - column = 2) - - self.spfile = StringVar() - Label(gasf, text='Species Database').grid(row = 2, column = 0) - Entry(gasf, textvariable = self.spfile).grid(row = 2, column = 1) - Button(gasf, text='Browse..', command=self.getspfile).grid(row = 2, - column = 2) - - - self.trfile = StringVar() - Label(gasf, text='Transport Database').grid(row = 3, column = 0) - Entry(gasf, textvariable = self.trfile).grid(row = 3, column = 1) - Button(gasf, text='Browse..', command=self.gettrfile).grid(row = 3, - column = 2) - - - # ------------- grid ------------------------- - - gf = Frame(top, bd=2, relief=GROOVE) - gf.grid(row = 5, column = 0, columnspan=2) - - gr = Label(gf, text='Initial Grid') - gr.grid(row = 0, column = 0) - - self.zleft = DoubleVar() - self.zright = DoubleVar() - ll = Label(gf, text='Left boundary at ') - rl = Label(gf, text='Right boundary at ') - lbb = Entry(gf, textvariable = self.zleft) - rbb = Entry(gf, textvariable = self.zright) - ll.grid(row = 1, column = 0) - rl.grid(row = 2, column = 0) - lbb.grid(row = 1, column = 1) - rbb.grid(row = 2, column = 1) - - ok = Button(top, text = 'OK', command=self.ok) - ok.grid(row = 20, column = 20) - - - - def ok(self): - p = self.p.get() - try: - infile = self.infile.get() - spfile = self.spfile.get() - trfile = self.trfile.get() - if spfile and trfile: - self.gas = IdealGasMix(import_file = infile, - thermo_db = spfile, - transport_db = trfile) - elif spfile: - self.gas = IdealGasMix(import_file = infile, - thermo_db = spfile) - else: - self.gas = IdealGasMix(import_file = infile) - - except: - tkMessageBox.showerror('Create Gas', - 'Error reading file %s. See log file for more information.' % infile) - - #self.flow = Flow1D(flow_type = ftype, flow_geom = fgeom, - # pressure = p, grid = gr, gas = g) - self.top.destroy() - - def getinfile(self): - pathname = askopenfilename(filetypes=[ - ("Input Files", "*.xml *.inp"), - ("All Files", "*.*")]) - self.infile.set(pathname) - - def getspfile(self): - pathname = askopenfilename(filetypes=[ - ("Species Data Files", "*.xml *.dat"), - ("All Files", "*.*")]) - self.spfile.set(pathname) - - def gettrfile(self): - pathname = askopenfilename(filetypes=[ - ("Transport Data Files", "*.xml *.dat"), - ("All Files", "*.*")]) - self.trfile.set(pathname) diff --git a/interfaces/python/MixMaster/utilities.py b/interfaces/python/MixMaster/utilities.py deleted file mode 100644 index f498520c1..000000000 --- a/interfaces/python/MixMaster/utilities.py +++ /dev/null @@ -1,39 +0,0 @@ -import string -import os, sys -import types, traceback - -try: - from Tkinter import Tk - import tkMessageBox - _hasTk = 1 -except: - _hasTk = 0 - - -def write_CSV(f,x): - """write list x to file f in comma-separated-value format.""" - for e in x: - f.write( `e`+',') - f.write('\n') - - -def _print_value(name, value, unitstr): - print string.rjust(name, 15)+ \ - string.rjust('%10.5e' %value, 15) + ' ' + \ - string.ljust(unitstr,5), - -def hasTk(): - try: - import tkMessageBox - return 1 - except: - return 0 - -def handleError(message = '', window = None, - fatal = 0, warning = 0, options = None): - if warning: - tkMessageBox.showwarning(title = 'Warning', message = message, - parent = window) - else: - m = tkMessageBox.showerror(title = 'Error', message = message, - parent = window) diff --git a/interfaces/python/setup.py.in b/interfaces/python/setup.py.in deleted file mode 100644 index 3ea1d59ff..000000000 --- a/interfaces/python/setup.py.in +++ /dev/null @@ -1,31 +0,0 @@ -from distutils.core import setup, Extension -from distutils.sysconfig import get_config_var -import os - -dataFiles = ['_cantera%s' % get_config_var('SO')] -if os.name == 'nt': - dataFiles.append('cantera_shared.dll') - -if '@python_package@' == 'full': - setup(name="Cantera", - version="@cantera_version@", - description="The Cantera Python Interface", - long_description=""" - """, - author="Prof. D. G. Goodwin, Caltech", - author_email="dgoodwin@caltech.edu", - url="http://code.google.com/p/cantera", - packages = ["","Cantera","Cantera.OneD", - "MixMaster","MixMaster.Units"], - package_data = {'Cantera': dataFiles}) - -elif '@python_package@' == 'minimal': - setup(name="Cantera CTI File Processor", - version="@cantera_version@", - description="Converts .cti files to CTML", - long_description=""" - """, - author="Prof. D. G. Goodwin, Caltech", - author_email="dgoodwin@caltech.edu", - url="http://code.google.com/p/cantera", - py_modules = ["ctml_writer"]) diff --git a/interfaces/python_minimal/.gitignore b/interfaces/python_minimal/.gitignore new file mode 100644 index 000000000..f1826f218 --- /dev/null +++ b/interfaces/python_minimal/.gitignore @@ -0,0 +1,5 @@ +setup.py +scripts/* +cantera/ck2cti.py +cantera/ctml_writer.py +build diff --git a/interfaces/python_minimal/SConscript b/interfaces/python_minimal/SConscript new file mode 100644 index 000000000..c400d3436 --- /dev/null +++ b/interfaces/python_minimal/SConscript @@ -0,0 +1,60 @@ +""" Minimal Python Module for Python 2 """ +from buildutils import * + +Import('env', 'build', 'install') + +localenv = env.Clone() + +script_ext = '.py' if os.name == 'nt' else '' + +make_setup = build(localenv.SubstFile('setup.py', 'setup.py.in')) + +# copy scripts from the full Cython module +for script in ['ctml_writer', 'ck2cti']: + # The actual script + s = build(env.Command('cantera/%s.py' % script, + '#interfaces/cython/cantera/%s.py' % script, + Copy('$TARGET', '$SOURCE'))) + # thin wrapper + w = build(env.Command('scripts/%s%s' % (script, script_ext), + '#interfaces/cython/scripts/%s.py.in' % script, + Copy('$TARGET', '$SOURCE'))) + localenv.Depends(make_setup, s) + localenv.Depends(make_setup, w) + + # Name used in setup.py + localenv['py_%s' % script] = repr('scripts/%s%s' % (script, script_ext)) + localenv['py_%s' % script] = repr('scripts/%s%s' % (script, script_ext)) + +build_cmd = ('cd interfaces/python_minimal &&' + ' $python_cmd setup.py build --build-lib=../../build/python2') + +mod = build(localenv.Command('#build/python2/cantera/__init__.py', + 'setup.py', + build_cmd)) +env['python2_module'] = mod + +if localenv['PYTHON_INSTALLER'] == 'direct': + if localenv['python_prefix'] == 'USER': + # Install to the OS-dependent user site-packages directory + extra = '--user' + elif localenv['python_prefix']: + # A specific location for the Cantera python module has been specified + extra = '--prefix="%s"' % localenv['python_prefix'] + else: + # Install Python module in the default location + extra = '' + mod_inst = install(localenv.Command, 'dummy', mod, + build_cmd + ' install %s' % extra + + ' --record ../../build/python2-installed-files.txt') + global_env = env + def find_module_dir(target, source, env): + check = pjoin('cantera','__init__.py') + for filename in open('build/python2-installed-files.txt').readlines(): + filename = filename.strip() + if filename.endswith(check): + filename = filename.replace(check,'') + global_env['python2_module_loc'] = os.path.normpath(filename) + break + localenv.AlwaysBuild(localenv.AddPostAction(mod_inst, find_module_dir)) + env['install_python2_action'] = mod_inst diff --git a/interfaces/python_minimal/cantera/__init__.py b/interfaces/python_minimal/cantera/__init__.py new file mode 100644 index 000000000..861a4e1f1 --- /dev/null +++ b/interfaces/python_minimal/cantera/__init__.py @@ -0,0 +1,2 @@ +import ck2cti +import ctml_writer diff --git a/interfaces/python_minimal/setup.py.in b/interfaces/python_minimal/setup.py.in new file mode 100644 index 000000000..7244dbf73 --- /dev/null +++ b/interfaces/python_minimal/setup.py.in @@ -0,0 +1,12 @@ +from distutils.core import setup + +setup(name="Cantera (minimal)", + version="@cantera_version@", + description="The Minimal Cantera Python Interface", + long_description="", + author="Raymond Speth", + author_email="speth@mit.edu", + url="http://code.google.com/p/cantera", + packages = ['cantera'], + scripts=[@py_ctml_writer@, + @py_ck2cti@]) diff --git a/samples/python/equilibrium/adiabatic_flame/adiabatic.py b/samples/python/equilibrium/adiabatic_flame/adiabatic.py deleted file mode 100644 index 300335d6c..000000000 --- a/samples/python/equilibrium/adiabatic_flame/adiabatic.py +++ /dev/null @@ -1,102 +0,0 @@ -""" -Adiabatic flame temperature and equilibrium composition for a -fuel/air mixture as a function of equivalence ratio, -including formation of solid carbon. -""" - -from Cantera import * -import sys - -############################################################## -# -# Edit these parameters to change the initial temperature, the -# pressure, and the phases in the mixture -# -############################################################### - -temp = 300.0 -pres = 101325.0 - -# phases -gas = importPhase('gri30.cti') -carbon = importPhase('graphite.cti') - -# the phases that will be included in the calculation, and their -# initial moles -mix_phases = [ (gas, 1.0), (carbon, 0.0) ] - -# gaseous fuel species -fuel_species = 'CH4' - -# air composition -air_N2_O2_ratio = 3.76 - -# equivalence ratio range -phi_min = 0.3 -phi_max = 3.5 -npoints = 50 - -################################################## - - -mix = Mixture(mix_phases) -nsp = mix.nSpecies() - -# create some arrays to hold the data -phi = zeros(npoints,'d') -tad = zeros(npoints,'d') -xeq = zeros([nsp,npoints],'d') - -# find fuel, nitrogen, and oxygen indices -ifuel, io2, in2 = gas.speciesIndex([fuel_species, 'O2', 'N2']) -if ifuel < 0: - raise "fuel species "+fuel_species+" not present!" - -if gas.nAtoms(fuel_species,'O') > 0 or gas.nAtoms(fuel_species,'N') > 0: - raise "Error: only hydrocarbon fuels are supported." - -stoich_O2 = gas.nAtoms(fuel_species,'C') + 0.25*gas.nAtoms(fuel_species,'H') - - -for i in range(npoints): - phi[i] = phi_min + (phi_max - phi_min)*i/(npoints - 1) - x = zeros(nsp,'d') - x[ifuel] = phi[i] - x[io2] = stoich_O2 - x[in2] = stoich_O2*air_N2_O2_ratio - - # set the gas state - gas.set(T = temp, P = pres, X = x) - - # create a mixture of 1 mole of gas, and 0 moles of solid carbon. - mix = Mixture(mix_phases) - mix.setTemperature(temp) - mix.setPressure(pres) - - # equilibrate the mixture adiabatically at constant P - # - # mix.equilibrate('HP', maxsteps = 1000, - # err = 1.0e-6, maxiter = 200, loglevel=0) - mix.vcs_equilibrate('HP', maxsteps = 1000, - rtol = 1.0e-6, maxiter = 200, loglevel=0) - - tad[i] = mix.temperature(); - print 'At phi = %12.4g, Tad = %12.4g' % (phi[i],tad[i]) - xeq[:,i] = mix.speciesMoles() - - -# write output CSV file for importing into Excel - -csvfile = 'adiabatic.csv' -f = open(csvfile,'w') -writeCSV(f,['phi','T (K)']+mix.speciesNames()) -for n in range(npoints): - writeCSV(f,[phi[n], tad[n]]+list(xeq[:,n])) -f.close() -print 'output written to '+csvfile - - -# make plots -if '--plot' in sys.argv: - import plotting - plotting.plotEquilData(mix, phi, tad, xeq) diff --git a/samples/python/equilibrium/adiabatic_flame/adiabatic_blessed_0.csv b/samples/python/equilibrium/adiabatic_flame/adiabatic_blessed_0.csv deleted file mode 100644 index fcd99b49f..000000000 --- a/samples/python/equilibrium/adiabatic_flame/adiabatic_blessed_0.csv +++ /dev/null @@ -1,51 +0,0 @@ -phi, T (K), H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, 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9.0383794155393482e-14, 1.3222336871559322e-07, 1.7968312319527246e-18, 2.2723935599004977e-10, 2.1772876963171557e-17, 3.0520046241458623e-23, 2.6020643987583686e-19, 1.6422555621039005e-13, 0.00012882928407888263, 1.4852701967413977e-16, 1.3594538872154035e-16, 6.3094030003050488e-29, 8.7070024332602697e-21, 1.0102948163252022e-20, 3.1379619334090342e-19, 2.4554751332160721e-06, 2.369882654778628e-15, 6.6540183284642558e-27, 2.8485496861949139e-23, 1.8224924937571048e-13, 9.4689627995298474e-08, 6.4893473150280141e-18, 0.57750727494362697, 0.0, 1.96210613221939e-18, 3.0657300276590497e-12, 7.6318102144203021e-17, 1.4077626795423669e-10, 0.021389695954388898, diff --git a/samples/python/equilibrium/adiabatic_flame/cleanup b/samples/python/equilibrium/adiabatic_flame/cleanup deleted file mode 100755 index 6325f1780..000000000 --- a/samples/python/equilibrium/adiabatic_flame/cleanup +++ /dev/null @@ -1,6 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - equil_koh.csv diff_csv.txt diff_out_0.txt output_0.txt - diff --git a/samples/python/equilibrium/adiabatic_flame/output_blessed_0.txt b/samples/python/equilibrium/adiabatic_flame/output_blessed_0.txt deleted file mode 100644 index 8dd343b30..000000000 --- a/samples/python/equilibrium/adiabatic_flame/output_blessed_0.txt +++ /dev/null @@ -1,51 +0,0 @@ -At phi = 0.3, Tad = 1066 -At phi = 0.3653, Tad = 1208 -At phi = 0.4306, Tad = 1343 -At phi = 0.4959, Tad = 1472 -At phi = 0.5612, Tad = 1595 -At phi = 0.6265, Tad = 1713 -At phi = 0.6918, Tad = 1825 -At phi = 0.7571, Tad = 1931 -At phi = 0.8224, Tad = 2030 -At phi = 0.8878, Tad = 2119 -At phi = 0.9531, Tad = 2192 -At phi = 1.018, Tad = 2232 -At phi = 1.084, Tad = 2220 -At phi = 1.149, Tad = 2176 -At phi = 1.214, Tad = 2125 -At phi = 1.28, Tad = 2073 -At phi = 1.345, Tad = 2022 -At phi = 1.41, Tad = 1972 -At phi = 1.476, Tad = 1923 -At phi = 1.541, Tad = 1875 -At phi = 1.606, Tad = 1828 -At phi = 1.671, Tad = 1782 -At phi = 1.737, Tad = 1737 -At phi = 1.802, Tad = 1693 -At phi = 1.867, Tad = 1650 -At phi = 1.933, Tad = 1608 -At phi = 1.998, Tad = 1566 -At phi = 2.063, Tad = 1526 -At phi = 2.129, Tad = 1486 -At phi = 2.194, Tad = 1446 -At phi = 2.259, Tad = 1408 -At phi = 2.324, Tad = 1370 -At phi = 2.39, Tad = 1333 -At phi = 2.455, Tad = 1297 -At phi = 2.52, Tad = 1261 -At phi = 2.586, Tad = 1226 -At phi = 2.651, Tad = 1191 -At phi = 2.716, Tad = 1157 -At phi = 2.782, Tad = 1124 -At phi = 2.847, Tad = 1093 -At phi = 2.912, Tad = 1064 -At phi = 2.978, Tad = 1038 -At phi = 3.043, Tad = 1018 -At phi = 3.108, Tad = 1002 -At phi = 3.173, Tad = 989.5 -At phi = 3.239, Tad = 979.8 -At phi = 3.304, Tad = 972.9 -At phi = 3.369, Tad = 969.9 -At phi = 3.435, Tad = 966.9 -At phi = 3.5, Tad = 964 -output written to adiabatic.csv diff --git a/samples/python/equilibrium/adiabatic_flame/runtest b/samples/python/equilibrium/adiabatic_flame/runtest deleted file mode 100755 index 6b25bbc0d..000000000 --- a/samples/python/equilibrium/adiabatic_flame/runtest +++ /dev/null @@ -1,62 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt flamespeed.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=adiabatic.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 adiabatic_blessed_0.csv adiabatic.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences see diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison on "`pwd` " test" - if test $retnTotal != "0" - then - echo " files are different - see diff_test*.txt" - fi -fi - diff --git a/samples/python/equilibrium/cleanup b/samples/python/equilibrium/cleanup deleted file mode 100755 index 83f3d4dc6..000000000 --- a/samples/python/equilibrium/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - equil_koh.csv diff --git a/samples/python/equilibrium/multiphase_plasma/KOH.cti b/samples/python/equilibrium/multiphase_plasma/KOH.cti deleted file mode 100644 index ff7a208cd..000000000 --- a/samples/python/equilibrium/multiphase_plasma/KOH.cti +++ /dev/null @@ -1,70 +0,0 @@ - -units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - - -# ideal gas containing all gaseous species in the NASA database -# that contain the elements K, O, and H. "Element" E is included -# too for charged species. -ideal_gas(name = "KOH_plasma", - elements = " K O H E", - species = """nasa_gas: all""", - options = ["skip_undeclared_elements"], - initial_state = state(temperature = 300.0, - pressure = OneAtm) ) - -# solid potassium -stoichiometric_solid(name = "K_solid", - elements = "K", - density = (0.86,'g/cm3'), - species = "nasa_condensed: K(cr)") - -# liquid potassium -stoichiometric_liquid(name = "K_liquid", - elements = "K", - density = (1.0,'g/cm3'), - species = "nasa_condensed: K(L)") - -# potassium hydroxide "a" -stoichiometric_solid(name = "KOH_a", - elements = "K O H", - density = (2.04,'g/cm3'), - species = "nasa_condensed: KOH(a)") - -# potassium hydroxide "b" -stoichiometric_solid(name = "KOH_b", - elements = "K O H", - density = (1.0,'g/cm3'), - species = "nasa_condensed: KOH(b)") - -# liquid potassium hydroxide -stoichiometric_liquid(name = "KOH_liquid", - elements = "K O H", - density = (1.0,'g/cm3'), - species = "nasa_condensed: KOH(L)") - -stoichiometric_solid(name = "K2O2_solid", - elements = "K O", - density = (1.0,'g/cm3'), - species = "nasa_condensed: K2O2(s)") - -stoichiometric_solid(name = "K2O_solid", - elements = "K O", - density = (1.0,'g/cm3'), - species = "nasa_condensed: K2O(s)") - -stoichiometric_solid(name = "KO2_solid", - elements = "K O", - density = (1.0,'g/cm3'), - species = "nasa_condensed: KO2(s)") - -stoichiometric_solid(name = "ice", - elements = "H O", - density = (0.917,'g/cm3'), - species = "nasa_condensed: H2O(s)") - -stoichiometric_liquid(name = "liquid_water", - elements = "H O", - density = (1.0,'g/cm3'), - species = "nasa_condensed: H2O(L)") - diff --git a/samples/python/equilibrium/multiphase_plasma/cleanup b/samples/python/equilibrium/multiphase_plasma/cleanup deleted file mode 100755 index c09a448c9..000000000 --- a/samples/python/equilibrium/multiphase_plasma/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - equil_koh.csv output_0.txt diff* diff --git a/samples/python/equilibrium/multiphase_plasma/equil_koh_blessed_0.csv b/samples/python/equilibrium/multiphase_plasma/equil_koh_blessed_0.csv deleted file mode 100644 index d197440a4..000000000 --- a/samples/python/equilibrium/multiphase_plasma/equil_koh_blessed_0.csv +++ /dev/null @@ -1,101 +0,0 @@ -T, K(cr), K(L), KOH(a), KOH(b), KOH(L), K2O2(s), K2O(s), KO2(s), H2O(s), H2O(L), Electron, H, H+, H-, HO2, H2, H2+, H2-, H2O, H2O+, H2O2, H3O+, K, K+, KH, KO, KO-, KOH, KOH+, K2, K2O2H2, O, O+, O-, OH, OH+, OH-, O2, O2+, O2-, O3, -350.0, 0.0, 0.0, 1.03, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.18119557129815692, 1.0746606000576843e-46, 1.2219875380647556e-30, 1.9168381804055794e-180, 2.1965235814312228e-66, 1.4732685988162158e-72, 0.8350000000000003, 5.0117327876076588e-176, 1.7702406250521121e-82, 0.58880442870184324, 5.7538836328608633e-136, 1.3621887794855629e-53, 2.2594023147806673e-82, 3.3884157987289072e-30, 1.0746606000582461e-46, 7.780851398159597e-37, 9.6156537557175755e-63, 2.3050883616347978e-79, 5.0182037655427752e-21, 4.3079438004373338e-82, 2.0137812194665746e-55, 9.1759767323867778e-21, 1.2942752726146873e-68, 1.2187462770819967e-218, 5.3235474961343865e-94, 1.1967307977653427e-39, 3.7997121822684762e-179, 3.1643401324332357e-60, 2.111483198375542e-68, 4.8544371004356994e-196, 3.0384748670368342e-108, 4.5338164022474031e-127, -400.0, 0.0, 0.0, 1.03, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.4179198583927094e-40, 1.5439098298173587e-26, 3.5861000975672133e-158, 2.4619443338092261e-57, 5.0168128674931243e-63, 0.8350000000000003, 1.45224414475243e-154, 1.1509594738400717e-71, 0.77000000000000002, 1.8984221780286243e-119, 7.1516653933018641e-47, 4.7156046703482961e-73, 3.3510573760174078e-25, 3.4179198584019725e-40, 3.0874370690993164e-31, 1.939970855153256e-53, 1.5339593191076065e-67, 2.0456272136639256e-17, 2.8359697385037652e-71, 1.675042324135964e-46, 3.7509306827531392e-17, 2.9109791414666375e-59, 4.2911092262844382e-191, 5.588436251619125e-81, 3.0235695156623939e-34, 7.8494305431964742e-157, 8.2739761186487265e-52, 4.5761893669110265e-59, 2.9000264681919487e-171, 2.2223257841695878e-93, 1.8830204465651915e-110, -450.0, 0.0, 0.0, 1.0299999999999485, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.8211868352359109e-35, 2.306553984782496e-23, 7.0028180241269334e-141, 2.6936590672824065e-50, 8.3550306090500324e-56, 0.83500000000000019, 6.8967240581229576e-138, 3.0776185776006448e-63, 0.77000000000000002, 1.0457072728897227e-106, 8.036861328863294e-42, 6.7260237179398803e-66, 2.6155188017921198e-21, 3.8211868354735892e-35, 7.405045031762059e-27, 2.814817932561605e-46, 2.1008486974869107e-58, 1.1563703369359106e-14, 6.2441181936877365e-63, 1.6384303715931058e-39, 2.0068121664550743e-14, 4.1564088592396398e-52, 8.3531968864470635e-170, 5.9143743519214976e-71, 3.7919357999545642e-30, 1.351579611980231e-139, 2.3821234931530233e-45, 5.1843236207912634e-52, 3.233932258032332e-152, 5.2326886058956582e-82, 8.1063621623220927e-98, -500.0, 0.0, 0.0, 1.0299999999925753, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.1394073730439807e-31, 8.0538394885482122e-21, 4.9826121669719816e-127, 1.1195983107361986e-44, 5.0895125198105151e-50, 0.83500000000000008, 1.5713640165228638e-124, 1.6393717688040408e-56, 0.76999999999999991, 1.6927492708335986e-96, 8.9199349182470279e-38, 3.6455088645754232e-60, 3.2460223695505388e-18, 4.1394073764857738e-31, 2.2499596785457031e-23, 1.4620425882044713e-40, 3.9968175066349455e-51, 1.7820461674684683e-12, 2.9653698431662548e-56, 5.8182519592422245e-34, 2.8213688694515757e-12, 2.2476639821436436e-46, 9.5131580710326381e-153, 6.0915660622395852e-63, 7.2951262276887742e-27, 8.7316260015596956e-126, 3.4163870608376969e-40, 2.3417762575974481e-46, 5.9595979945651975e-137, 6.5021773513076203e-73, 1.079323030163449e-87, -550.0, 0.0, 0.0, 0.0, 1.0299999996527724, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.8335990784742094e-28, 9.76317057754452e-19, 1.169489221863682e-115, 4.1219366414573226e-40, 2.7917039132673063e-45, 0.83499999999999974, 1.444147817557685e-113, 4.8424590629368721e-51, 0.77000000000000091, 4.1289384237355461e-88, 1.8382389834018923e-34, 1.9198066519783094e-55, 9.6492839085560325e-16, 7.8335991312861415e-28, 1.3892862514344522e-20, 6.1397293269912199e-36, 2.9535624057124981e-45, 9.7237825181348244e-11, 8.238439602868032e-51, 1.5429768574448592e-29, 1.2499462021203255e-10, 1.1211770959189123e-41, 9.4342955126422933e-139, 2.0602521481871393e-56, 3.5836692307440849e-24, 1.8992472935210914e-114, 5.2807741613551292e-36, 1.0125137070167758e-41, 2.0334112535756549e-124, 1.6988951346939639e-65, 2.1420764508831756e-79, -600.0, 0.0, 0.0, 0.0, 1.0299999923053718, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.101404473211048e-25, 5.3499726136854735e-17, 3.6812978729309731e-106, 2.52611592321011e-36, 2.514223525971346e-41, 0.83499999999994845, 2.0714388840299359e-104, 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1.8000000000000003, 5.6084440234798574e-06, 0.62416743096005567, 5.5993896387560083e-06, 1.0638259027009737e-08, 0.0, 0.0079134598086667701, 1.9695000163100977e-08, 2.356412243072936e-12, 0.0, 0.0, 0.0, 0.0, 1.3727386737798501e-300, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.3727386737798501e-300, 0.0, 0.0, 0.0, diff --git a/samples/python/equilibrium/multiphase_plasma/multiphase_plasma.py b/samples/python/equilibrium/multiphase_plasma/multiphase_plasma.py deleted file mode 100644 index 15b0c32a7..000000000 --- a/samples/python/equilibrium/multiphase_plasma/multiphase_plasma.py +++ /dev/null @@ -1,43 +0,0 @@ -# An equilibrium example with charged species in the gas phase -# and multiple condensed phases. - -# Note: This example runs fine on Mac and linux platforms, but -# encounters some convergence difficulties under Windows. The reasons -# for this are not currently known. - -from Cantera import * - -# create objects representing the gas phase and the condensed -# phases. The gas is a mixture of multiple species, and the condensed -# phases are all modeled as incompressible stoichiometric -# substances. See file KOH.cti for more information. -phases = importPhases('KOH.cti', - ['K_solid', - 'K_liquid', 'KOH_a', 'KOH_b', - 'KOH_liquid', 'K2O2_solid', - 'K2O_solid', 'KO2_solid', - 'ice', 'liquid_water','KOH_plasma']) - -# create the Mixture object from the list of phases -mix = Mixture(phases) - -# open the output file and write the column headings -f = open('equil_koh.csv','w') -writeCSV(f,['T']+mix.speciesNames()) - -# loop over temperature -for n in range(100): - t = 350.0 + 50.0*n - print 'T = ',t - mix.set(T= t, P = OneAtm, Moles="K:1.03, H2:2.12, O2:0.9") - - # set the mixture to a state of chemical equilibrium holding - # temperature and pressure fixed - # mix.equilibrate("TP",maxsteps=10000,loglevel=1) - mix.vcs_equilibrate("TP",printLvl=0,maxsteps=10000,loglevel=0) - - # write out the moles of each species - writeCSV(f,[t]+ list(mix.speciesMoles())) - -# close the output file -f.close() diff --git a/samples/python/equilibrium/multiphase_plasma/output_blessed_0.txt b/samples/python/equilibrium/multiphase_plasma/output_blessed_0.txt deleted file mode 100644 index 3e76d8d1e..000000000 --- a/samples/python/equilibrium/multiphase_plasma/output_blessed_0.txt +++ /dev/null @@ -1,100 +0,0 @@ -T = 350.0 -T = 400.0 -T = 450.0 -T = 500.0 -T = 550.0 -T = 600.0 -T = 650.0 -T = 700.0 -T = 750.0 -T = 800.0 -T = 850.0 -T = 900.0 -T = 950.0 -T = 1000.0 -T = 1050.0 -T = 1100.0 -T = 1150.0 -T = 1200.0 -T = 1250.0 -T = 1300.0 -T = 1350.0 -T = 1400.0 -T = 1450.0 -T = 1500.0 -T = 1550.0 -T = 1600.0 -T = 1650.0 -T = 1700.0 -T = 1750.0 -T = 1800.0 -T = 1850.0 -T = 1900.0 -T = 1950.0 -T = 2000.0 -T = 2050.0 -T = 2100.0 -T = 2150.0 -T = 2200.0 -T = 2250.0 -T = 2300.0 -T = 2350.0 -T = 2400.0 -T = 2450.0 -T = 2500.0 -T = 2550.0 -T = 2600.0 -T = 2650.0 -T = 2700.0 -T = 2750.0 -T = 2800.0 -T = 2850.0 -T = 2900.0 -T = 2950.0 -T = 3000.0 -T = 3050.0 -T = 3100.0 -T = 3150.0 -T = 3200.0 -T = 3250.0 -T = 3300.0 -T = 3350.0 -T = 3400.0 -T = 3450.0 -T = 3500.0 -T = 3550.0 -T = 3600.0 -T = 3650.0 -T = 3700.0 -T = 3750.0 -T = 3800.0 -T = 3850.0 -T = 3900.0 -T = 3950.0 -T = 4000.0 -T = 4050.0 -T = 4100.0 -T = 4150.0 -T = 4200.0 -T = 4250.0 -T = 4300.0 -T = 4350.0 -T = 4400.0 -T = 4450.0 -T = 4500.0 -T = 4550.0 -T = 4600.0 -T = 4650.0 -T = 4700.0 -T = 4750.0 -T = 4800.0 -T = 4850.0 -T = 4900.0 -T = 4950.0 -T = 5000.0 -T = 5050.0 -T = 5100.0 -T = 5150.0 -T = 5200.0 -T = 5250.0 -T = 5300.0 diff --git a/samples/python/equilibrium/multiphase_plasma/runtest b/samples/python/equilibrium/multiphase_plasma/runtest deleted file mode 100755 index 3b5a28687..000000000 --- a/samples/python/equilibrium/multiphase_plasma/runtest +++ /dev/null @@ -1,62 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt equil_koh.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=multiphase_plasma.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 equil_koh_blessed_0.csv equil_koh.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences see diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison on "`pwd` " test" - if test $retnTotal != "0" - then - echo " files are different - see diff_test*.txt" - fi -fi - diff --git a/samples/python/equilibrium/plotting.py b/samples/python/equilibrium/plotting.py deleted file mode 100644 index 0dc3952c9..000000000 --- a/samples/python/equilibrium/plotting.py +++ /dev/null @@ -1,84 +0,0 @@ - -from matplotlib.pylab import * -from matplotlib import get_backend, interactive -import sys - -# Print a warning if 'python' rather than 'pythonw' is invoked on a -# Mac. Does nothing on other platforms. -def warnMac(): - if sys.platform == 'darwin': - if sys.executable == '/usr/bin/python': - b = get_backend() - if b[-3:] == 'Agg': - print 'Error: on a Mac, this script must be run with pythonw instead of python' - print 'to display plots' - return -1 - return 0 - - -def plotEquilData(mix, phi, tad, xeq): - - if warnMac() < 0: return - npoints = len(phi) - - nsp = mix.nSpecies() - - #titles = ['Major Species', 'Minor Species', 'N Minor Species'] - # assign species to 3 plots - p = {} - mm = 0 - for k in range(nsp): - if amax(xeq[k,:]) > 0.01: - p[k] = 0 # major species plot - else: - mm += 1 - if mix.nAtoms(k,'N') <= 0: - p[k] = 1 # non-N minor species plot - else: - p[k] = 2 # N-containing minor species plot - - clf - subplot(2,2,1) - plot(phi,tad) - xlabel('Equivalence Ratio') - ylabel('Temperature (K)') - title('Adiabatic Flame Temperature') - axis([phi[1], phi[-1], amin(tad)-200.0, amax(tad)+200.0]) - - # do three species plots - for m in range(3): - - subplot(2,2,2+m); - hold(True); - - for i in range(nsp): - if p[i] == m: - for j in range(npoints): - if xeq[i,j] <= 0.0: - xeq[i,j] = 1.0e-20 - if m == 0: - plot(phi, xeq[i,:]) - else: - semilogy(phi,xeq[i,:]) - - xmax = amax(xeq[i,:]) - for j in range(npoints): - if xeq[i,j] == xmax: break - offset = 0.0 - if j == 0: - offset = 0.3 - elif j >= npoints-1: - offset = -0.3 - text(phi[j]+offset,xeq[i,j],mix.speciesName(i)) - - if m == 0: - axis([phi[1], phi[-1], 0.0, 1.0]); - else: - axis([phi[1], phi[-1], 1.0e-14, 1]); - - xlabel('Equivalence Ratio'); - ylabel('Mole Fraction'); - #title(titles[m]); - hold(False) - - show() diff --git a/samples/python/equilibrium/simple_test/cleanup b/samples/python/equilibrium/simple_test/cleanup deleted file mode 100755 index c48763339..000000000 --- a/samples/python/equilibrium/simple_test/cleanup +++ /dev/null @@ -1,6 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - equil_koh.csv diff_out_0.txt output_0.txt output_1.txt - diff --git a/samples/python/equilibrium/simple_test/output_blessed_0.txt b/samples/python/equilibrium/simple_test/output_blessed_0.txt deleted file mode 100644 index 4c31cb959..000000000 --- a/samples/python/equilibrium/simple_test/output_blessed_0.txt +++ /dev/null @@ -1,37 +0,0 @@ - - ohmech: - - temperature 2000 K - pressure 10132.5 Pa - density 0.0117038 kg/m^3 - mean mol. weight 19.2076 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -7.55312e+06 -1.451e+08 J - internal energy -8.41887e+06 -1.617e+08 J - entropy 14945.3 2.871e+05 J/K - Gibbs function -3.74437e+07 -7.192e+08 J - heat capacity c_p 2617.61 5.028e+04 J/K - heat capacity c_v 2184.73 4.196e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0.00273982 0.000287549 -27.6814 - H 0.000269379 1.41359e-05 -13.8407 - O 0.000632389 0.000526761 -16.7409 - O2 0.0894549 0.149027 -33.4819 - OH 0.00880602 0.00779726 -30.5817 - H2O 0.898095 0.842343 -44.4224 - HO2 2.52646e-06 4.3415e-06 -47.3226 - H2O2 1.58781e-07 2.81184e-07 -61.1633 - AR 0 0 - H2 0.00274 0.0002875 -4.603e+08 - H 0.0002694 1.414e-05 -2.302e+08 - O 0.0006324 0.0005268 -2.784e+08 - O2 0.08945 0.149 -5.568e+08 - OH 0.008806 0.007797 -5.085e+08 - H2O 0.8981 0.8423 -7.387e+08 - HO2 2.526e-06 4.342e-06 -7.869e+08 - H2O2 1.588e-07 2.812e-07 -1.017e+09 - AR 0 0 -1.188e+10 diff --git a/samples/python/equilibrium/simple_test/runtest b/samples/python/equilibrium/simple_test/runtest deleted file mode 100755 index 0a49dabfa..000000000 --- a/samples/python/equilibrium/simple_test/runtest +++ /dev/null @@ -1,56 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt output_1.txt \ - item0.txt itemp1.txt - -########################################################################## -prog=simple.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -$CANTERA_BIN/exp3to2.sh output_0.txt > itemp0.txt -cat itemp0.txt | tr -d '\015' | cat > itemp1.txt -/bin/rm itemp0.txt -/bin/mv itemp1.txt output_1.txt - - - -diff -w output_blessed_0.txt output_1.txt > diff_out_0.txt -retnStat_0=$? - - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison on "`pwd` " test" - echo " files are different - see diff_out_0.txt" -fi - diff --git a/samples/python/equilibrium/simple_test/simple.py b/samples/python/equilibrium/simple_test/simple.py deleted file mode 100644 index ea188e11f..000000000 --- a/samples/python/equilibrium/simple_test/simple.py +++ /dev/null @@ -1,23 +0,0 @@ -# homogeneous equilibrium of a gas. - -from Cantera import * - -# create an object representing the gas phase -gas = importPhase("h2o2.cti") - -# set the initial state -gas.set(T = 2000.0, P = 0.1*OneAtm, X = "H2:1.0, O2:0.6") - -# equilibrate the gas holding T and P fixed -gas.equilibrate("TP") - -# print a summary of the results -print gas - -# Individual properties can also be retrieved... -x = gas.moleFractions() -y = gas.massFractions() -mu = gas.chemPotentials() -names = gas.speciesNames() -for n in range(gas.nSpecies()): - print "%20s %10.4g %10.4g %10.4g " % (names[n], x[n], y[n], mu[n]) diff --git a/samples/python/equilibrium/stoich_flame/cleanup b/samples/python/equilibrium/stoich_flame/cleanup deleted file mode 100755 index 83f3d4dc6..000000000 --- a/samples/python/equilibrium/stoich_flame/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - equil_koh.csv diff --git a/samples/python/equilibrium/stoich_flame/output_blessed_0.txt b/samples/python/equilibrium/stoich_flame/output_blessed_0.txt deleted file mode 100644 index ca2f4d0bc..000000000 --- a/samples/python/equilibrium/stoich_flame/output_blessed_0.txt +++ /dev/null @@ -1,35 +0,0 @@ - - ohmech: - - temperature 400 K - pressure 101325 Pa - density 0.548862 kg/m^3 - mean mol. weight 18.0153 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -1.32317e+07 -2.384e+08 J - internal energy -1.34163e+07 -2.417e+08 J - entropy 11034.2 1.988e+05 J/K - Gibbs function -1.76454e+07 -3.179e+08 J - heat capacity c_p 1902.15 3.427e+04 J/K - heat capacity c_v 1440.63 2.595e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 1e-08 1.11898e-09 -34.2749 - H 1.33365e-30 7.46166e-32 -17.1375 - O 1.9668e-51 1.74672e-51 -61.3073 - O2 3.35291e-43 5.95545e-43 -122.615 - OH 2.83228e-30 2.67381e-30 -78.4448 - H2O 1 1 -95.5822 - HO2 5.09612e-51 9.33687e-51 -139.752 - H2O2 8.85039e-39 1.67104e-38 -156.89 - AR 0 0 - - Comparison between Chem potentials and element potentials: - -mu_H2 : -1.1399e+08 , -1.1399e+08 -mu_O2 : -4.0779e+08 , -4.0779e+08 -mu_OH : -2.6089e+08 , -2.6089e+08 -mu_H2O : -3.1789e+08 , -3.1789e+08 diff --git a/samples/python/equilibrium/stoich_flame/runtest b/samples/python/equilibrium/stoich_flame/runtest deleted file mode 100755 index 415ece4a3..000000000 --- a/samples/python/equilibrium/stoich_flame/runtest +++ /dev/null @@ -1,55 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=stoich.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - - -$CANTERA_BIN/exp3to2.sh output_0.txt > itemp0.txt -cat itemp0.txt | tr -d '\015' | cat > itemp1.txt -/bin/rm itemp0.txt output_0.txt -/bin/mv itemp1.txt output_0.txt - - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison on "`pwd` " test" - echo " files are different - see diff_out_0.txt" -fi - diff --git a/samples/python/equilibrium/stoich_flame/stoich.py b/samples/python/equilibrium/stoich_flame/stoich.py deleted file mode 100644 index 0cd861a21..000000000 --- a/samples/python/equilibrium/stoich_flame/stoich.py +++ /dev/null @@ -1,97 +0,0 @@ -######################################################################## -#### NOTE: with the changes made to the ChemEquil solver in version 1.7, -#### it now converges, and the Multiphase solver is no longer invoked -#### in this demo -######################################################################## - -# Equilibrium of a (nearly) stoichiometric hydrogen/oxygen mixture at -# fixed temperature. - -# Cantera has 3 different equilibrium solvers. The 'ChemEquil' solver -# uses the element potential method for homogeneous equilibrium in gas -# mixtures. It is fast, but sometimes doesn't converge. The -# 'MultiPhaseEquil' solver uses the VCS algorithm (Gibbs -# minimization), which is slower but more robust. As the name -# suggests, it can also handle multiple phases. Here we'll solve a -# problem for which the ChemEquil solver fails, but the -# MultiPhaseEquil solver has no problem. - -from Cantera import * - -# create an object representing the gas phase -gas = importPhase("h2o2.cti") - -temp = 400.0 - -# make the composition very close to stoichiometric -comp = "H2:1.00000001, O2:0.5" - -# set the initial state -gas.set(T = temp, P = OneAtm, X = comp) - -# equilibrate the gas holding T and P fixed. First try the default -# (ChemEquil) solver... (This will fail, throwing an exception that -# will be caught in the 'except' block, where we will try the other -# solver.) - -#################################################################### -# Note: We are setting solver = 0 here to demonstrate the difference -# between the two solvers. If you do not set 'solver', or set it to a -# negative value, then ChemEquil will be tried first, and if it fails -# the MultiPhaseEquil solver will be tried. In most cases this will -# give the best results. -#################################################################### - -try: - gas.equilibrate("TP", solver = 0) # use the ChemEquil (0) solver -except: - print "ChemEquil solver failed! Try the MultiPhaseEquil solver..." - - # Try again. Reset the gas to the initial state - gas.set(T = temp, P = OneAtm, X = comp) - - # The MultiPhaseEquil solver is used to equilibrate 'Mixture' - # objects, since these may have more than one phase. Here we'll - # create a Mixture object containing only the gas. Some other - # useful parameters are rtol (relative error tolerance, default = - # 1.0e-9), max_steps (default = 1000), loglevel (default = 0). - mix = Mixture([(gas,1.0)]) - mix.equilibrate("TP", loglevel=4) - - # Note: another way to do this is: - # gas.equilibrate("TP", solver = 1, loglevel = 4) - -# print a summary of the results -print gas - - - -# To check that this is an equilibrium state, verify that the chemical -# potentials may be computed by summing the element potentials for each atom. -# (The element potentials are the chemical potentials of the atomic vapors.) - -mu_H2, mu_OH, mu_H2O, mu_O2, lambda_H, lambda_O = gas.chemPotentials( - ["H2", "OH", "H2O", "O2", "H", "O"]) - - -print -print " Comparison between Chem potentials and element potentials:" -print -s_mu_H2 = "%11.4e" % mu_H2 -s_lam_mu_H2 = "%11.4e" % (2.0*lambda_H) -print "mu_H2 : ", s_mu_H2, ", ", s_lam_mu_H2 - - -s_mu_O2 = "%11.4e" % mu_O2 -s_lam_mu_O2 = "%11.4e" % (2.0*lambda_O) -print "mu_O2 : ", s_mu_O2, ", ", s_lam_mu_O2 - - -s_mu_OH = "%11.4e" % mu_OH -s_lam_mu_OH = "%11.4e" % (lambda_H + lambda_O) -print "mu_OH : ", s_mu_OH, ", ", s_lam_mu_OH - - -s_mu_H2O = "%11.4e" % mu_H2O -s_lam_mu_H2O = "%11.4e" % (2.0 * lambda_H + lambda_O) -print "mu_H2O : ", s_mu_H2O, ", ", s_lam_mu_H2O diff --git a/samples/python/flames/adiabatic_flame/adiabatic_flame.py b/samples/python/flames/adiabatic_flame/adiabatic_flame.py deleted file mode 100644 index 9ed9aba90..000000000 --- a/samples/python/flames/adiabatic_flame/adiabatic_flame.py +++ /dev/null @@ -1,84 +0,0 @@ -# -# ADIABATIC_FLAME - A freely-propagating, premixed methane/air flat -# flame with multicomponent transport properties -# -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.FreeFlame import FreeFlame - -################################################################ -# -# parameter values -# -p = OneAtm # pressure -tin = 300.0 # unburned gas temperature -mdot = 0.04 # kg/m^2/s - -comp = 'CH4:0.45, O2:1, N2:3.76' # premixed gas composition - -initial_grid = [0.0, 0.001, 0.01, 0.02, 0.029, 0.03] # m - -tol_ss = [1.0e-5, 1.0e-9] # [rtol atol] for steady-state - # problem -tol_ts = [1.0e-5, 1.0e-9] # [rtol atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - - -gas = GRI30('Mix') -gas.addTransportModel('Multi') - -# set its state to that of the unburned gas -gas.setState_TPX(tin, p, comp) - -f = FreeFlame(gas = gas, grid = initial_grid, tfix = 600.0) - -# set the upstream properties -f.inlet.set(mole_fractions = comp, temperature = tin) - -f.set(tol = tol_ss, tol_time = tol_ts) -f.showSolution() - -f.set(energy = 'off') -f.setRefineCriteria(ratio = 10.0, slope = 1, curve = 1) -f.setMaxJacAge(50, 50) -f.setTimeStep(1.0e-5, [2, 5, 10, 20, 50]) - -f.solve(loglevel, refine_grid) -f.save('ch4_adiabatic.xml','no_energy', - 'solution with the energy equation disabled') - -f.set(energy = 'on') -f.setRefineCriteria(ratio = 3.0, slope = 0.1, curve = 0.2) -f.solve(loglevel, refine_grid) -f.save('ch4_adiabatic.xml','energy', - 'solution with the energy equation enabled') -print 'mixture-averaged flamespeed = ',f.u()[0] - -gas.switchTransportModel('Multi') -f.flame.setTransportModel(gas) -f.solve(loglevel, refine_grid) -f.save('ch4_adiabatic.xml','energy_multi', - 'solution with the energy equation enabled and multicomponent transport') - -# write the velocity, temperature, density, and mole fractions to a CSV file -z = f.flame.grid() -T = f.T() -u = f.u() -V = f.V() -fcsv = open('adiabatic_flame.csv','w') -writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)'] - + list(gas.speciesNames())) -for n in range(f.flame.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n], gas.density()] - +list(gas.moleFractions())) -fcsv.close() - -print 'solution saved to adiabatic_flame.csv' -print 'multicomponent flamespeed = ',u[0] -f.showStats() diff --git a/samples/python/flames/adiabatic_flame/adiabatic_flame_blessed_0.csv b/samples/python/flames/adiabatic_flame/adiabatic_flame_blessed_0.csv deleted file mode 100644 index dbc7f6741..000000000 --- a/samples/python/flames/adiabatic_flame/adiabatic_flame_blessed_0.csv +++ /dev/null @@ -1,121 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), rho (kg/m3), H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, CH3CHO, -0.0, 0.345394597932, -2.36858833753e-144, 300.0, 1.1270345284941168, 1.51246516283e-09, 9.04785264426e-15, -5.76190277749e-15, 0.191938579361, -2.66186692557e-15, 3.61303289128e-15, -2.09303936278e-15, -1.65084367142e-14, -2.05836630768e-14, 5.22594514478e-35, 8.32211528298e-18, 7.67663153831e-27, -4.28317541024e-15, 0.0863723607171, 1.1835423458e-14, 7.70747114447e-16, 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1.22784375024e-24, 3.293464129e-30, -3.38261941503e-29, -1.67140079717e-30, -1.75945483712e-30, 3.81422017853e-22, 3.48793003042e-22, 2.3720378542e-25, 2.26363985444e-09, 1.65195876954e-10, 3.69129629746e-11, 8.93694390627e-11, 2.35377640694e-10, 6.9841635304e-05, 3.00939954622e-08, 1.66656976756e-07, 7.1716589088e-10, 8.8067206418e-16, 2.40018163525e-13, 2.81618502568e-20, 2.5379453019e-23, 2.05816222234e-18, 3.83213765987e-14, 1.61234743278e-11, 7.88890136661e-13, 0.719552158377, 5.7886782807e-57, -2.01981473512e-37, -4.8389748533e-39, 6.58846946483e-28, 1.41117275569e-28, diff --git a/samples/python/flames/adiabatic_flame/cleanup b/samples/python/flames/adiabatic_flame/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/flames/adiabatic_flame/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/flames/adiabatic_flame/output_blessed_0.txt b/samples/python/flames/adiabatic_flame/output_blessed_0.txt deleted file mode 100644 index 4aa2a5381..000000000 --- a/samples/python/flames/adiabatic_flame/output_blessed_0.txt +++ /dev/null @@ -1,426 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0 kg/m^2/s - Temperature: 300 K - Mass Fractions: - O2 0.2214 - CH4 0.04994 - N2 0.7287 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH N -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NH NH2 NH3 NNH NO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NO2 N2O HNO CN HCN -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z H2CN HCNN HCNO HOCN HNCO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NCO N2 AR C3H7 C3H8 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.01 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.029 0 0 0 0 0 - 0.03 0 0 0 0 0 - -------------------------------------------------------------------------------- - z CH2CHO CH3CHO -------------------------------------------------------------------------------- - 0 0 0 - 0.001 0 0 - 0.01 0 0 - 0.02 0 0 - 0.029 0 0 - 0.03 0 0 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -T in between 300 and 605.706 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.125e-05 1.443 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 4.271e-05 1.39 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.001232 0.2065 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 20 timesteps 0.2397 -8.039 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [7] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 1 3 - to resolve point 1 point 3 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [9] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 2 4 - to resolve point 2 point 4 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 6.583e-05 1.52 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 0.000125 1.55 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [11] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 3 5 - to resolve point 3 point 5 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [13] point grid(s). - -no new points needed in flame -Solution saved to file ch4_adiabatic.xml as solution no_energy. -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.125e-05 5.794 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 2.136e-05 6.22 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 3.849e-05 6.119 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 20 timesteps 3.124e-05 5.772 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 50 timesteps 1.855e-05 6.278 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [13] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 1 3 4 5 6 7 8 9 10 - to resolve C C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCN HCNO HCO HNCO HO2 N2O NCO NO NO2 O O2 OH T point 1 point 10 point 4 point 6 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.044e-05 6.094 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 7.925e-05 5.012 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 8.926e-06 6.661 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 20 timesteps 0.002473 3.462 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [22] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 3 6 7 8 9 10 11 12 13 14 18 19 - to resolve C C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCN HCNO HCO HNCO HO2 N N2O NCO NO NO2 O O2 OH T point 10 point 19 point 3 point 7 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 4.348e-05 5.516 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 0.0001651 5.366 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.859e-05 6.5 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 20 timesteps 0.0103 2.452 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [34] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 8 9 10 11 12 13 14 15 16 17 18 19 - to resolve C C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N N2O NCO NO NO2 O O2 OH T point 10 point 15 u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [46] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N N2O NCO NO2 O O2 OH T point 13 point 22 u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [62] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 13 14 15 16 21 32 33 34 35 36 37 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N N2O NCO NO2 O O2 OH T point 16 point 32 u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [73] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 16 17 18 19 20 37 38 39 40 41 42 43 44 45 46 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO H H2O2 HCCO HCCOH HCN HCO HNCO HO2 NO2 O OH point 20 point 37 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [88] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 22 23 24 25 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 - to resolve C C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH H2O2 HCCO HCCOH HCO HO2 O -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [107] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 52 53 54 55 56 57 58 59 60 64 65 66 - to resolve C2H3 C2H5 C3H8 CH CH2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [119] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 111 - to resolve NO -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [120] point grid(s). - -no new points needed in flame -Solution saved to file ch4_adiabatic.xml as solution energy. -mixture-averaged flamespeed = 0.340129561895 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [120] point grid(s). - -no new points needed in flame -Solution saved to file ch4_adiabatic.xml as solution energy_multi. -solution saved to adiabatic_flame.csv -multicomponent flamespeed = 0.345394597932 - -Statistics: - - Grid Functions Time Jacobians Time - 9 1661 2.4400 15 1.1600 - 11 106 0.2200 2 0.2100 - 13 1370 3.5900 56 7.8800 - 15 20 0.0700 1 0.1700 - 15 4700 15.8500 58 10.7400 - 24 1429 8.4800 30 10.2800 - 36 1395 13.2700 34 19.2300 - 48 90 1.4200 2 1.6200 - 64 68 1.1900 1 1.1500 - 75 38 0.7700 1 1.4100 - 90 18 0.4700 1 1.7700 - 109 14 0.4200 1 2.2700 - 121 10 0.3200 1 2.6000 - 122 4 0.1400 1 2.6100 - 122 61 83.8200 3 8.2500 diff --git a/samples/python/flames/adiabatic_flame/runtest b/samples/python/flames/adiabatic_flame/runtest deleted file mode 100755 index e7d763c2e..000000000 --- a/samples/python/flames/adiabatic_flame/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt adiabatic_flame.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=adiabatic_flame.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 adiabatic_flame_blessed_0.csv adiabatic_flame.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/flames/flame1/cleanup b/samples/python/flames/flame1/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/flames/flame1/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/flames/flame1/flame1.py b/samples/python/flames/flame1/flame1.py deleted file mode 100644 index 6914f87d3..000000000 --- a/samples/python/flames/flame1/flame1.py +++ /dev/null @@ -1,87 +0,0 @@ -# -# FLAME1 - A burner-stabilized flat flame -# -# This script simulates a burner-stablized lean hydrogen-oxygen flame -# at low pressure. -# -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.BurnerFlame import BurnerFlame - -################################################################ -# -# parameter values -# -p = 0.05*OneAtm # pressure -tburner = 373.0 # burner temperature -mdot = 0.06 # kg/m^2/s - -rxnmech = 'h2o2.cti' # reaction mechanism file -mix = 'ohmech' # gas mixture model -comp = 'H2:1.8, O2:1, AR:7' # premixed gas composition - -# The solution domain is chosen to be 50 cm, and a point very near the -# downstream boundary is added to help with the zero-gradient boundary -# condition at this boundary. -initial_grid = [0.0, 0.02, 0.04, 0.06, 0.08, 0.1, - 0.15, 0.2, 0.4, 0.49, 0.5] # m - -tol_ss = [1.0e-5, 1.0e-13] # [rtol atol] for steady-state - # problem -tol_ts = [1.0e-4, 1.0e-9] # [rtol atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, -# and transport properties -# -gas = IdealGasMix(rxnmech, mix) - -# set its state to that of the unburned gas at the burner -gas.set(T = tburner, P = p, X = comp) - -f = BurnerFlame(gas = gas, grid = initial_grid) - -# set the properties at the burner -f.burner.set(massflux = mdot, mole_fractions = comp, temperature = tburner) - -f.set(tol = tol_ss, tol_time = tol_ts) -f.setMaxJacAge(5, 10) -f.set(energy = 'off') -f.init() -f.showSolution() - -f.solve(loglevel, refine_grid) - -f.setRefineCriteria(ratio = 200.0, slope = 0.05, curve = 0.1) -f.set(energy = 'on') -f.solve(loglevel,refine_grid) - -f.save('flame1.xml') -f.showSolution() - - -# write the velocity, temperature, and mole fractions to a CSV file -z = f.flame.grid() -T = f.T() -u = f.u() -V = f.V() -fcsv = open('flame1.csv','w') -writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)'] - + list(gas.speciesNames())) -for n in range(f.flame.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n], gas.density()] - +list(gas.moleFractions())) -fcsv.close() - -print 'solution saved to flame1.csv' - -f.showStats() diff --git a/samples/python/flames/flame1/flame1_blessed_0.csv b/samples/python/flames/flame1/flame1_blessed_0.csv deleted file mode 100644 index 770657a05..000000000 --- a/samples/python/flames/flame1/flame1_blessed_0.csv +++ /dev/null @@ -1,106 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), rho (kg/m3), H2, H, O, O2, OH, H2O, HO2, H2O2, AR, -0.0, 1.12760453301, 0.0, 373.0, 0.053209534330576826, 0.167847725198, 0.00295397053843, 2.47473736618e-05, 0.101873971042, 0.00045481563651, 0.00332781919308, 1.7264745476e-05, 9.51078296822e-06, 0.72349017549, -1.953125e-05, 1.13248426752, 0.0, 374.643369902, 0.052980574775790365, 0.167708339996, 0.002969894196, 2.52530257453e-05, 0.101832151562, 0.000464299078589, 0.00342046339316, 1.78315504904e-05, 9.82544443452e-06, 0.723551941754, -3.90625e-05, 1.13734970768, 0.0, 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0.18150926229, 2.88884643992e-07, 1.36989565352e-08, 0.776836220585, -0.5, 5.51016149755, 0.0, 1958.01125723, 0.010888729461376435, 0.0115754683339, 0.00498454543517, 0.002291724198, 0.0156009621191, 0.00720151492953, 0.1815092622, 2.88884643848e-07, 1.36989565284e-08, 0.776836220201, diff --git a/samples/python/flames/flame1/output_blessed_0.txt b/samples/python/flames/flame1/output_blessed_0.txt deleted file mode 100644 index a878e8961..000000000 --- a/samples/python/flames/flame1/output_blessed_0.txt +++ /dev/null @@ -1,620 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 373 K - Mass Fractions: - H2 0.01151 - O2 0.1015 - AR 0.887 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 5066 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 1.142 0 373 0 0.01151 - 0.02 2.118 0 728.9 0 0.009281 - 0.04 3.094 0 1085 0 0.007052 - 0.06 4.07 0 1441 0 0.004823 - 0.08 5.046 0 1797 0 0.002594 - 0.1 6.022 0 2153 0 0.000365 - 0.15 6.022 0 2153 0 0.000365 - 0.2 6.022 0 2153 0 0.000365 - 0.4 6.022 0 2153 0 0.000365 - 0.49 6.022 0 2153 0 0.000365 - 0.5 6.022 0 2153 0 0.000365 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0.1015 0 0 - 0.02 8.766e-06 9.121e-05 0.08352 0.0005736 0.01954 - 0.04 1.753e-05 0.0001824 0.06553 0.001147 0.03907 - 0.06 2.63e-05 0.0002736 0.04755 0.001721 0.05861 - 0.08 3.506e-05 0.0003648 0.02957 0.002294 0.07815 - 0.1 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.15 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.2 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.4 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.49 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.5 4.383e-05 0.000456 0.01159 0.002868 0.09769 - -------------------------------------------------------------------------------- - z HO2 H2O2 AR -------------------------------------------------------------------------------- - 0 0 0 0.887 - 0.02 7.552e-08 2.788e-09 0.887 - 0.04 1.51e-07 5.576e-09 0.887 - 0.06 2.266e-07 8.364e-09 0.887 - 0.08 3.021e-07 1.115e-08 0.887 - 0.1 3.776e-07 1.394e-08 0.887 - 0.15 3.776e-07 1.394e-08 0.887 - 0.2 3.776e-07 1.394e-08 0.887 - 0.4 3.776e-07 1.394e-08 0.887 - 0.49 3.776e-07 1.394e-08 0.887 - 0.5 3.776e-07 1.394e-08 0.887 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 7.5e-06 2.167 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 8.438e-06 1.881 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 1.602e-05 1.887 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.773e-05 1.537 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0004161 0.6354 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [11] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 - to resolve H HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [13] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve H2O2 HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [14] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve H2O2 HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [15] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [16] point grid(s). - -no new points needed in flame -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.5e-05 5.053 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 3.375e-05 5.047 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 0.0001281 5.031 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0009237 4.846 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.001665 4.36 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.002 4.338 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [16] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [30] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 21 24 25 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [51] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [72] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 5 6 7 8 9 10 11 12 13 14 16 17 24 25 26 27 28 29 30 31 32 33 34 - to resolve H H2 H2O H2O2 HO2 O O2 OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [99] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 56 57 - to resolve H2O2 HO2 O -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [104] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [105] point grid(s). - -no new points needed in flame -Solution saved to file flame1.xml as solution solution_1. - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 373 K - Mass Fractions: - H2 0.01151 - O2 0.1015 - AR 0.887 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 5066 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 1.128 0 373 0 0.01039 - 1.953e-05 1.132 0 374.6 0 0.01038 - 3.906e-05 1.137 0 376.3 0 0.01037 - 7.813e-05 1.147 0 379.5 0 0.01035 - 0.0001172 1.157 0 382.8 0 0.01033 - 0.0001563 1.166 0 386 0 0.01031 - 0.0001953 1.176 0 389.2 0 0.01029 - 0.0002344 1.185 0 392.4 0 0.01027 - 0.0003125 1.204 0 398.7 0 0.01023 - 0.0003906 1.222 0 405 0 0.01019 - 0.0004687 1.241 0 411.2 0 0.01015 - 0.0005469 1.259 0 417.4 0 0.01011 - 0.000625 1.277 0 423.5 0 0.01007 - 0.0007813 1.313 0 435.6 0 0.009985 - 0.0008594 1.33 0 441.6 0 0.009942 - 0.0009375 1.348 0 447.5 0 0.009899 - 0.001016 1.365 0 453.4 0 0.009855 - 0.001094 1.382 0 459.3 0 0.00981 - 0.001172 1.4 0 465.2 0 0.009766 - 0.00125 1.417 0 471 0 0.009721 - 0.001328 1.434 0 476.9 0 0.009675 - 0.001406 1.451 0 482.7 0 0.009629 - 0.001484 1.467 0 488.4 0 0.009582 - 0.001563 1.484 0 494.2 0 0.009535 - 0.001641 1.501 0 499.9 0 0.009488 - 0.001719 1.518 0 505.7 0 0.00944 - 0.001797 1.534 0 511.4 0 0.009392 - 0.001875 1.551 0 517.1 0 0.009343 - 0.001953 1.567 0 522.8 0 0.009293 - 0.002031 1.584 0 528.4 0 0.009244 - 0.002109 1.6 0 534.1 0 0.009193 - 0.002188 1.617 0 539.8 0 0.009142 - 0.002266 1.633 0 545.4 0 0.009091 - 0.002344 1.649 0 551 0 0.009039 - 0.0025 1.682 0 562.3 0 0.008934 - 0.002656 1.714 0 573.5 0 0.008827 - 0.002812 1.746 0 584.7 0 0.008718 - 0.002969 1.778 0 595.8 0 0.008607 - 0.003125 1.81 0 607 0 0.008493 - 0.003438 1.874 0 629.2 0 0.008261 - 0.00375 1.937 0 651.5 0 0.00802 - 0.004063 2.001 0 673.7 0 0.00777 - 0.004375 2.064 0 695.9 0 0.00751 - 0.004688 2.127 0 718.1 0 0.007242 - 0.005 2.189 0 740.2 0 0.006964 - 0.005312 2.252 0 762.3 0 0.006679 - 0.005625 2.314 0 784.3 0 0.006386 - 0.005938 2.377 0 806.2 0 0.006088 - 0.00625 2.438 0 828 0 0.005785 - 0.006563 2.499 0 849.4 0 0.00548 - 0.006875 2.559 0 870.6 0 0.005175 - 0.007187 2.618 0 891.4 0 0.004872 - 0.0075 2.676 0 911.7 0 0.004573 - 0.007812 2.733 0 931.5 0 0.004281 - 0.008125 2.788 0 950.7 0 0.003998 - 0.008438 2.841 0 969.3 0 0.003727 - 0.00875 2.892 0 987.1 0 0.003469 - 0.009063 2.941 0 1004 0 0.003225 - 0.009375 2.988 0 1021 0 0.002997 - 0.009688 3.032 0 1036 0 0.002785 - 0.01 3.075 0 1051 0 0.002591 - 0.01031 3.115 0 1065 0 0.002413 - 0.01062 3.154 0 1079 0 0.002252 - 0.01094 3.19 0 1091 0 0.002107 - 0.01125 3.224 0 1103 0 0.001978 - 0.01188 3.286 0 1125 0 0.001763 - 0.0125 3.342 0 1145 0 0.001598 - 0.01313 3.393 0 1163 0 0.001472 - 0.01375 3.439 0 1179 0 0.001379 - 0.015 3.518 0 1207 0 0.001268 - 0.01625 3.587 0 1231 0 0.001214 - 0.0175 3.647 0 1253 0 0.001191 - 0.01875 3.701 0 1273 0 0.001184 - 0.02 3.751 0 1291 0 0.001184 - 0.0225 3.837 0 1322 0 0.001194 - 0.025 3.913 0 1350 0 0.001203 - 0.0275 3.98 0 1374 0 0.00121 - 0.03 4.04 0 1396 0 0.001214 - 0.0325 4.095 0 1417 0 0.001217 - 0.035 4.145 0 1435 0 0.001218 - 0.0375 4.192 0 1452 0 0.001218 - 0.04 4.234 0 1468 0 0.001217 - 0.045 4.309 0 1496 0 0.001213 - 0.05 4.375 0 1521 0 0.001206 - 0.055 4.434 0 1543 0 0.001198 - 0.06 4.488 0 1563 0 0.00119 - 0.065 4.536 0 1581 0 0.00118 - 0.07 4.58 0 1598 0 0.001171 - 0.08 4.657 0 1627 0 0.001151 - 0.09 4.723 0 1652 0 0.001131 - 0.1 4.782 0 1675 0 0.001111 - 0.1125 4.846 0 1699 0 0.001086 - 0.125 4.902 0 1721 0 0.001062 - 0.1375 4.952 0 1740 0 0.00104 - 0.15 4.997 0 1758 0 0.001018 - 0.175 5.073 0 1787 0 0.0009774 - 0.2 5.137 0 1812 0 0.0009401 - 0.225 5.192 0 1833 0 0.0009055 - 0.25 5.24 0 1852 0 0.0008735 - 0.3 5.317 0 1882 0 0.000818 - 0.35 5.381 0 1907 0 0.0007691 - 0.4 5.434 0 1928 0 0.0007256 - 0.445 5.475 0 1944 0 0.0006913 - 0.49 5.51 0 1958 0 0.0006669 - 0.5 5.51 0 1958 0 0.0006669 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 9.141e-05 1.216e-05 0.1001 0.0002375 0.001841 - 1.953e-05 9.19e-05 1.24e-05 0.1 0.0002424 0.001892 - 3.906e-05 9.24e-05 1.264e-05 0.09998 0.000247 0.001943 - 7.813e-05 9.347e-05 1.309e-05 0.09989 0.0002551 0.002047 - 0.0001172 9.463e-05 1.35e-05 0.09979 0.0002619 0.002151 - 0.0001563 9.586e-05 1.388e-05 0.09969 0.0002675 0.002257 - 0.0001953 9.716e-05 1.422e-05 0.0996 0.000272 0.002364 - 0.0002344 9.854e-05 1.453e-05 0.0995 0.0002755 0.002472 - 0.0003125 0.0001015 1.507e-05 0.09932 0.0002799 0.002688 - 0.0003906 0.0001047 1.553e-05 0.09913 0.0002818 0.002908 - 0.0004687 0.0001081 1.591e-05 0.09895 0.0002815 0.003129 - 0.0005469 0.0001118 1.624e-05 0.09877 0.0002798 0.003353 - 0.000625 0.0001156 1.654e-05 0.09858 0.0002768 0.003578 - 0.0007813 0.0001239 1.705e-05 0.09822 0.0002684 0.004029 - 0.0008594 0.0001284 1.731e-05 0.09804 0.0002634 0.004258 - 0.0009375 0.000133 1.757e-05 0.09786 0.0002581 0.004489 - 0.001016 0.0001378 1.784e-05 0.09767 0.0002525 0.00472 - 0.001094 0.0001427 1.814e-05 0.09749 0.0002468 0.004952 - 0.001172 0.0001478 1.846e-05 0.09731 0.0002411 0.005185 - 0.00125 0.0001531 1.882e-05 0.09712 0.0002354 0.00542 - 0.001328 0.0001585 1.923e-05 0.09694 0.0002297 0.005656 - 0.001406 0.0001641 1.968e-05 0.09675 0.0002241 0.005892 - 0.001484 0.0001698 2.02e-05 0.09657 0.0002185 0.00613 - 0.001563 0.0001757 2.078e-05 0.09638 0.0002132 0.00637 - 0.001641 0.0001818 2.143e-05 0.0962 0.0002079 0.00661 - 0.001719 0.0001879 2.218e-05 0.09601 0.0002028 0.006852 - 0.001797 0.0001942 2.301e-05 0.09582 0.0001979 0.007096 - 0.001875 0.0002007 2.396e-05 0.09563 0.0001931 0.007342 - 0.001953 0.0002073 2.502e-05 0.09544 0.0001886 0.007589 - 0.002031 0.000214 2.621e-05 0.09524 0.0001842 0.007839 - 0.002109 0.0002209 2.755e-05 0.09505 0.0001799 0.00809 - 0.002188 0.000228 2.905e-05 0.09485 0.0001759 0.008344 - 0.002266 0.0002351 3.072e-05 0.09466 0.000172 0.008601 - 0.002344 0.0002424 3.258e-05 0.09446 0.0001683 0.00886 - 0.0025 0.0002574 3.691e-05 0.09405 0.0001615 0.009385 - 0.002656 0.0002729 4.218e-05 0.09364 0.0001553 0.009922 - 0.002812 0.0002889 4.855e-05 0.09322 0.0001498 0.01047 - 0.002969 0.0003055 5.619e-05 0.09278 0.0001449 0.01104 - 0.003125 0.0003227 6.528e-05 0.09233 0.0001407 0.01163 - 0.003438 0.0003582 8.81e-05 0.09139 0.0001344 0.01285 - 0.00375 0.0003958 0.0001184 0.09036 0.0001309 0.01416 - 0.004063 0.0004355 0.0001575 0.08924 0.0001304 0.01557 - 0.004375 0.0004772 0.0002065 0.08802 0.0001332 0.0171 - 0.004688 0.0005207 0.0002664 0.08666 0.0001398 0.01876 - 0.005 0.000566 0.0003379 0.08516 0.0001503 0.02056 - 0.005312 0.0006128 0.0004214 0.0835 0.0001653 0.02251 - 0.005625 0.0006609 0.0005168 0.08168 0.000185 0.02461 - 0.005938 0.00071 0.0006238 0.07969 0.0002096 0.02686 - 0.00625 0.0007597 0.0007417 0.07754 0.0002394 0.02924 - 0.006563 0.0008096 0.0008694 0.07523 0.0002743 0.03176 - 0.006875 0.0008594 0.001006 0.07278 0.0003142 0.03438 - 0.007187 0.0009084 0.001149 0.07022 0.0003586 0.03708 - 0.0075 0.0009562 0.001297 0.06757 0.0004072 0.03984 - 0.007812 0.001002 0.001448 0.06485 0.0004592 0.04261 - 0.008125 0.001046 0.0016 0.06211 0.0005138 0.04538 - 0.008438 0.001088 0.001751 0.05938 0.0005703 0.04811 - 0.00875 0.001127 0.001899 0.05669 0.0006278 0.05077 - 0.009063 0.001162 0.002043 0.05407 0.0006856 0.05334 - 0.009375 0.001195 0.002181 0.05155 0.0007429 0.05579 - 0.009688 0.001224 0.002312 0.04914 0.0007992 0.0581 - 0.01 0.001249 0.002435 0.04688 0.0008542 0.06027 - 0.01031 0.001272 0.002549 0.04476 0.0009074 0.06227 - 0.01062 0.001291 0.002655 0.04279 0.0009586 0.06412 - 0.01094 0.001306 0.002751 0.04099 0.001008 0.06581 - 0.01125 0.001319 0.002839 0.03935 0.001055 0.06734 - 0.01188 0.001337 0.00299 0.03656 0.001144 0.06993 - 0.0125 0.001345 0.003111 0.03429 0.001226 0.07201 - 0.01313 0.001346 0.003207 0.03249 0.001302 0.07365 - 0.01375 0.001341 0.003283 0.03107 0.001373 0.07493 - 0.015 0.00132 0.003385 0.02917 0.001502 0.07661 - 0.01625 0.00129 0.003445 0.02797 0.001619 0.07765 - 0.0175 0.001257 0.003479 0.02718 0.001725 0.07832 - 0.01875 0.001224 0.003497 0.02663 0.001822 0.07877 - 0.02 0.001191 0.003503 0.02622 0.001912 0.07911 - 0.0225 0.001132 0.003496 0.02562 0.002069 0.0796 - 0.025 0.001079 0.003475 0.02513 0.002208 0.08001 - 0.0275 0.001032 0.003446 0.0247 0.002332 0.08038 - 0.03 0.0009902 0.003413 0.02432 0.002443 0.08072 - 0.0325 0.0009524 0.003376 0.02397 0.002543 0.08104 - 0.035 0.0009181 0.003337 0.02365 0.002634 0.08133 - 0.0375 0.0008868 0.003298 0.02336 0.002717 0.08161 - 0.04 0.000858 0.003258 0.02309 0.002792 0.08188 - 0.045 0.0008075 0.00318 0.02261 0.002921 0.08236 - 0.05 0.0007636 0.003102 0.02218 0.003031 0.08281 - 0.055 0.0007248 0.003028 0.02179 0.003126 0.08322 - 0.06 0.0006903 0.002956 0.02144 0.003208 0.0836 - 0.065 0.0006593 0.002887 0.02113 0.003279 0.08395 - 0.07 0.0006314 0.002822 0.02083 0.003342 0.08429 - 0.08 0.0005835 0.002702 0.02033 0.003441 0.08488 - 0.09 0.0005428 0.002591 0.01988 0.00352 0.08542 - 0.1 0.0005076 0.00249 0.01948 0.003582 0.08591 - 0.1125 0.00047 0.002375 0.01905 0.003641 0.08646 - 0.125 0.0004376 0.002271 0.01866 0.003686 0.08696 - 0.1375 0.0004094 0.002176 0.01832 0.003718 0.08742 - 0.15 0.0003846 0.002089 0.018 0.003742 0.08785 - 0.175 0.000344 0.00194 0.01748 0.003767 0.08858 - 0.2 0.0003108 0.001811 0.01702 0.003774 0.08922 - 0.225 0.0002829 0.001698 0.01663 0.003768 0.0898 - 0.25 0.0002594 0.001598 0.01628 0.003755 0.09032 - 0.3 0.000223 0.001437 0.01571 0.003712 0.09118 - 0.35 0.0001946 0.001305 0.01525 0.003657 0.09191 - 0.4 0.0001719 0.001194 0.01485 0.003596 0.09255 - 0.445 0.0001553 0.00111 0.01454 0.003541 0.09305 - 0.49 0.0001436 0.001048 0.01427 0.0035 0.09345 - 0.5 0.0001436 0.001048 0.01427 0.0035 0.09345 - -------------------------------------------------------------------------------- - z HO2 H2O2 AR -------------------------------------------------------------------------------- - 0 1.75e-05 9.932e-06 0.8873 - 1.953e-05 1.807e-05 1.026e-05 0.8873 - 3.906e-05 1.841e-05 1.057e-05 0.8873 - 7.813e-05 1.861e-05 1.116e-05 0.8873 - 0.0001172 1.852e-05 1.169e-05 0.8873 - 0.0001563 1.829e-05 1.217e-05 0.8873 - 0.0001953 1.8e-05 1.259e-05 0.8873 - 0.0002344 1.77e-05 1.296e-05 0.8873 - 0.0003125 1.709e-05 1.353e-05 0.8873 - 0.0003906 1.652e-05 1.391e-05 0.8873 - 0.0004687 1.599e-05 1.412e-05 0.8873 - 0.0005469 1.551e-05 1.418e-05 0.8873 - 0.000625 1.505e-05 1.411e-05 0.8873 - 0.0007813 1.421e-05 1.364e-05 0.8873 - 0.0008594 1.383e-05 1.329e-05 0.8873 - 0.0009375 1.347e-05 1.289e-05 0.8873 - 0.001016 1.312e-05 1.244e-05 0.8873 - 0.001094 1.279e-05 1.195e-05 0.8873 - 0.001172 1.247e-05 1.143e-05 0.8873 - 0.00125 1.217e-05 1.089e-05 0.8873 - 0.001328 1.188e-05 1.034e-05 0.8873 - 0.001406 1.16e-05 9.784e-06 0.8873 - 0.001484 1.133e-05 9.23e-06 0.8873 - 0.001563 1.107e-05 8.68e-06 0.8873 - 0.001641 1.083e-05 8.139e-06 0.8873 - 0.001719 1.059e-05 7.61e-06 0.8873 - 0.001797 1.036e-05 7.096e-06 0.8873 - 0.001875 1.014e-05 6.6e-06 0.8873 - 0.001953 9.928e-06 6.122e-06 0.8872 - 0.002031 9.724e-06 5.664e-06 0.8872 - 0.002109 9.527e-06 5.228e-06 0.8872 - 0.002188 9.338e-06 4.814e-06 0.8872 - 0.002266 9.155e-06 4.422e-06 0.8872 - 0.002344 8.978e-06 4.053e-06 0.8872 - 0.0025 8.644e-06 3.386e-06 0.8872 - 0.002656 8.331e-06 2.805e-06 0.8871 - 0.002812 8.04e-06 2.303e-06 0.8871 - 0.002969 7.767e-06 1.876e-06 0.8871 - 0.003125 7.512e-06 1.517e-06 0.887 - 0.003438 7.047e-06 9.848e-07 0.8869 - 0.00375 6.637e-06 6.259e-07 0.8868 - 0.004063 6.273e-06 3.934e-07 0.8867 - 0.004375 5.949e-06 2.486e-07 0.8866 - 0.004688 5.657e-06 1.618e-07 0.8864 - 0.005 5.393e-06 1.12e-07 0.8863 - 0.005312 5.152e-06 8.482e-08 0.8861 - 0.005625 4.929e-06 7.137e-08 0.886 - 0.005938 4.721e-06 6.606e-08 0.8858 - 0.00625 4.524e-06 6.564e-08 0.8857 - 0.006563 4.335e-06 6.824e-08 0.8856 - 0.006875 4.152e-06 7.276e-08 0.8855 - 0.007187 3.973e-06 7.854e-08 0.8854 - 0.0075 3.797e-06 8.513e-08 0.8854 - 0.007812 3.624e-06 9.22e-08 0.8853 - 0.008125 3.454e-06 9.949e-08 0.8853 - 0.008438 3.288e-06 1.068e-07 0.8854 - 0.00875 3.126e-06 1.139e-07 0.8854 - 0.009063 2.969e-06 1.206e-07 0.8855 - 0.009375 2.818e-06 1.269e-07 0.8855 - 0.009688 2.674e-06 1.328e-07 0.8856 - 0.01 2.537e-06 1.381e-07 0.8857 - 0.01031 2.41e-06 1.429e-07 0.8858 - 0.01062 2.291e-06 1.472e-07 0.8859 - 0.01094 2.18e-06 1.511e-07 0.886 - 0.01125 2.079e-06 1.547e-07 0.8861 - 0.01188 1.904e-06 1.608e-07 0.8863 - 0.0125 1.759e-06 1.66e-07 0.8864 - 0.01313 1.639e-06 1.706e-07 0.8865 - 0.01375 1.542e-06 1.747e-07 0.8866 - 0.015 1.4e-06 1.815e-07 0.8867 - 0.01625 1.299e-06 1.867e-07 0.8868 - 0.0175 1.224e-06 1.902e-07 0.8868 - 0.01875 1.165e-06 1.921e-07 0.8869 - 0.02 1.117e-06 1.927e-07 0.8869 - 0.0225 1.042e-06 1.903e-07 0.8869 - 0.025 9.817e-07 1.848e-07 0.8869 - 0.0275 9.32e-07 1.775e-07 0.8869 - 0.03 8.896e-07 1.692e-07 0.8869 - 0.0325 8.53e-07 1.605e-07 0.8869 - 0.035 8.21e-07 1.52e-07 0.8869 - 0.0375 7.926e-07 1.437e-07 0.8869 - 0.04 7.673e-07 1.359e-07 0.8869 - 0.045 7.246e-07 1.221e-07 0.8869 - 0.05 6.887e-07 1.101e-07 0.8869 - 0.055 6.58e-07 9.986e-08 0.8869 - 0.06 6.312e-07 9.109e-08 0.8869 - 0.065 6.077e-07 8.357e-08 0.8869 - 0.07 5.869e-07 7.711e-08 0.8869 - 0.08 5.521e-07 6.687e-08 0.8869 - 0.09 5.231e-07 5.891e-08 0.8869 - 0.1 4.984e-07 5.26e-08 0.8869 - 0.1125 4.723e-07 4.644e-08 0.8869 - 0.125 4.502e-07 4.159e-08 0.8869 - 0.1375 4.311e-07 3.768e-08 0.8869 - 0.15 4.144e-07 3.449e-08 0.8869 - 0.175 3.876e-07 2.975e-08 0.8869 - 0.2 3.661e-07 2.626e-08 0.8869 - 0.225 3.484e-07 2.359e-08 0.8869 - 0.25 3.338e-07 2.15e-08 0.8869 - 0.3 3.122e-07 1.858e-08 0.8869 - 0.35 2.965e-07 1.653e-08 0.8869 - 0.4 2.851e-07 1.505e-08 0.8869 - 0.445 2.775e-07 1.404e-08 0.8869 - 0.49 2.725e-07 1.332e-08 0.8869 - 0.5 2.725e-07 1.332e-08 0.8869 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -solution saved to flame1.csv - -Statistics: - - Grid Functions Time Jacobians Time - 13 417 0.1600 19 0.2100 - 15 14 0.0100 2 0.0200 - 16 14 0.0000 2 0.0300 - 17 14 0.0100 2 0.0400 - 18 10 0.0100 1 0.0200 - 18 825 0.5500 38 0.7900 - 32 12 0.0200 1 0.0400 - 53 8 0.0200 1 0.0800 - 74 6 0.0200 1 0.1200 - 101 4 0.0200 1 0.1700 - 106 4 0.0100 1 0.1800 - 107 4 0.0200 1 0.1900 diff --git a/samples/python/flames/flame1/runtest b/samples/python/flames/flame1/runtest deleted file mode 100755 index 61e25615c..000000000 --- a/samples/python/flames/flame1/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt flame1.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=flame1.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 flame1_blessed_0.csv flame1.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/flames/flame2/cleanup b/samples/python/flames/flame2/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/flames/flame2/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/flames/flame2/flame2.py b/samples/python/flames/flame2/flame2.py deleted file mode 100644 index ab99ee578..000000000 --- a/samples/python/flames/flame2/flame2.py +++ /dev/null @@ -1,96 +0,0 @@ -# -# FLAME2 - A burner-stabilized, premixed methane/air flat flame -# with multicomponent transport properties -# -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.BurnerFlame import BurnerFlame - -################################################################ -# -# parameter values -# -p = OneAtm # pressure -tburner = 373.7 # burner temperature -mdot = 0.04 # kg/m^2/s - -comp = 'CH4:0.65, O2:1, N2:3.76' # premixed gas composition - -# The solution domain is chosen to be 1 cm, and a point very near the -# downstream boundary is added to help with the zero-gradient boundary -# condition at this boundary. -initial_grid = [0.0, 0.0025, 0.005, 0.0075, 0.0099, 0.01] # m - -tol_ss = [1.0e-5, 1.0e-9] # [rtol atol] for steady-state - # problem -tol_ts = [1.0e-5, 1.0e-4] # [rtol atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, and -# transport properties. It is created with two transport managers, to -# enable switching from mixture-averaged to multicomponent transport -# on the last solution. -gas = GRI30('Mix') -gas.addTransportModel('Multi') - -# set its state to that of the unburned gas at the burner -gas.setState_TPX(tburner, p, comp) - -f = BurnerFlame(gas = gas, grid = initial_grid) - -# set the properties at the burner -f.burner.set(massflux = mdot, mole_fractions = comp, temperature = tburner) - -f.set(tol = tol_ss, tol_time = tol_ts) -f.showSolution() - -f.set(energy = 'off') -f.setRefineCriteria(ratio = 10.0, slope = 1, curve = 1) -f.setMaxJacAge(50, 50) -f.setTimeStep(1.0e-5, [1, 2, 5, 10, 20]) - -f.solve(loglevel, refine_grid) -f.save('ch4_flame1.xml','no_energy', - 'solution with the energy equation disabled') - -f.set(energy = 'on') -f.setRefineCriteria(ratio = 3.0, slope = 0.1, curve = 0.2) -f.solve(loglevel, refine_grid) -f.save('ch4_flame1.xml','energy', - 'solution with the energy equation enabled') - -gas.switchTransportModel('Multi') -f.flame.setTransportModel(gas) -f.solve(loglevel, refine_grid) -f.save('ch4_flame1.xml','energy_multi', - 'solution with the energy equation enabled and multicomponent transport') -f.flame.enableSoret() -f.solve(loglevel, refine_grid) -f.save('ch4_flame1.xml','energy_multi_soret', - 'solution with the energy equation enabled and multicomponent transport with thermal diffusion') - -# write the velocity, temperature, density, and mole fractions to a CSV file -z = f.flame.grid() -T = f.T() -u = f.u() -V = f.V() -fcsv = open('flame2.csv','w') -writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)'] - + list(gas.speciesNames())) -for n in range(f.flame.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n], gas.density()] - +list(gas.moleFractions())) -fcsv.close() - -print 'solution saved to flame2.csv' - -f.showStats() diff --git a/samples/python/flames/flame2/flame2_blessed_0.csv b/samples/python/flames/flame2/flame2_blessed_0.csv deleted file mode 100644 index 1fc29fa9c..000000000 --- a/samples/python/flames/flame2/flame2_blessed_0.csv +++ /dev/null @@ -1,88 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), rho (kg/m3), H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, CH3CHO, -0.0, 0.0464199916584, 0.0, 373.7, 0.86170401749915038, 0.0250379229866, 5.2862870985e-11, 1.44370696352e-11, 0.14006032513, 1.33379509218e-09, 0.0558839569621, 8.75955143709e-06, 2.26800002398e-05, -3.6530790714e-16, -1.90006107212e-19, 2.53022656031e-15, 5.92908909707e-17, 2.47683755613e-08, 0.0873123766181, 0.0135118324833, 0.00660427923369, 2.47593243949e-12, 0.00025622840594, 7.38158456437e-14, 2.35358179974e-08, 4.49965525793e-05, 2.27991016626e-19, 0.000131315284812, 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deleted file mode 100644 index fb09ad1bf..000000000 --- a/samples/python/flames/flame2/output_blessed_0.txt +++ /dev/null @@ -1,334 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.04 kg/m^2/s - Temperature: 373.7 K - Mass Fractions: - O2 0.2166 - CH4 0.07057 - N2 0.7129 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH N -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NH NH2 NH3 NNH NO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NO2 N2O HNO CN HCN -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z H2CN HCNN HCNO HOCN HNCO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NCO N2 AR C3H7 C3H8 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z CH2CHO CH3CHO -------------------------------------------------------------------------------- - 0 0 0 - 0.0025 0 0 - 0.005 0 0 - 0.0075 0 0 - 0.0099 0 0 - 0.01 0 0 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [6] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 3 - to resolve point 3 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [7] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 4 - to resolve point 4 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flame -Solution saved to file ch4_flame1.xml as solution no_energy. -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.5e-05 5.176 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 3.375e-05 5.085 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 0.0002563 5.072 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.001847 4.487 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 20 timesteps 0.002999 4.021 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 5 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HNO HO2 HOCN N N2O NCO NH NH2 NH3 NO NO2 O O2 OH T point 5 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 0.0005624 5.007 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 0.0003164 5.297 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 0.0006006 4.819 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.001082 4.585 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 20 timesteps 0.04998 1.893 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [13] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 10 - to resolve C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N2O NH3 NO NO2 O O2 OH T point 10 u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [20] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 - to resolve C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 NH2 NH3 NO NO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [28] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 - to resolve C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 NO NO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [41] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 - to resolve C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH H H2O2 HCCO HCCOH HCO HO2 NO2 O OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [61] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 - to resolve C2H3 C2H4 C2H5 C2H6 C3H8 CH2 CH2CHO CH2CO CH2O CH3 CH3CHO CH3O CH3OH H H2O2 HCCO HCO NO2 O OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [87] point grid(s). - -no new points needed in flame -Solution saved to file ch4_flame1.xml as solution energy. -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [87] point grid(s). - -no new points needed in flame -Solution saved to file ch4_flame1.xml as solution energy_multi. -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [87] point grid(s). - -no new points needed in flame -Solution saved to file ch4_flame1.xml as solution energy_multi_soret. -solution saved to flame2.csv - -Statistics: - - Grid Functions Time Jacobians Time - 8 36 0.0300 3 0.1800 - 9 4 0.0000 1 0.0700 - 10 2 0.0100 1 0.0900 - 10 1055 2.0600 32 3.2000 - 15 1121 3.7100 32 5.9500 - 22 18 0.0700 2 0.6200 - 30 38 0.3100 1 0.4500 - 43 65 0.7600 1 0.7100 - 63 29 0.4900 1 1.1400 - 89 14 0.3300 1 1.7500 - 89 23 21.9500 3 5.3400 - 89 2 3.4200 1 1.8200 diff --git a/samples/python/flames/flame2/runtest b/samples/python/flames/flame2/runtest deleted file mode 100755 index 407f58c3f..000000000 --- a/samples/python/flames/flame2/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt flame2.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=flame2.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 flame2_blessed_0.csv flame2.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/flames/flame_fixed_T/cleanup b/samples/python/flames/flame_fixed_T/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/flames/flame_fixed_T/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/flames/flame_fixed_T/flame_fixed_T.py b/samples/python/flames/flame_fixed_T/flame_fixed_T.py deleted file mode 100644 index 5126b2e80..000000000 --- a/samples/python/flames/flame_fixed_T/flame_fixed_T.py +++ /dev/null @@ -1,144 +0,0 @@ -# -# FIXED_T_FLAME - A burner-stabilized, premixed methane/air flat flame -# with multicomponent transport properties and a specified -# temperature profile -# -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.BurnerFlame import BurnerFlame -from string import atof - - -# read temperature vs. position data from a file. -# The file is assumed to have one z, T pair per line, separated by a comma. - -def getTempData(filename): - # open the file containing the temperature data for reading - f = open(filename) - z = [] - t = [] - lines = f.readlines() - - # check for unix/Windows/Mac line ending problems - if len(lines) == 1: - print 'Warning: only one line found. Possible text file line-ending' - print 'problem?' - print 'The one line found is: ',lines[0] - - - for line in lines: - if line[0] == '#': # use '#' as the comment character - pass - else: - try: - zval, tval = line.split(',') - z.append(atof(zval)) - t.append(atof(tval)) - except: - pass - print 'read',len(z),'temperature values.' - f.close() - - # convert z values into non-dimensional relative positions. - n = len(z) - zmax = z[n-1] - for i in range(n): - z[i] = z[i]/zmax - - return [z,t] - - - -################################################################ -# -# parameter values -# -p = OneAtm # pressure -tburner = 373.7 # burner temperature -mdot = 0.04 # kg/m^2/s - -comp = 'CH4:0.65, O2:1, N2:3.76' # premixed gas composition - -# The solution domain is chosen to be 1 cm, and a point very near the -# downstream boundary is added to help with the zero-gradient boundary -# condition at this boundary. -initial_grid = [0.0, 0.0025, 0.005, 0.0075, 0.0099, 0.01] # m - -tol_ss = [1.0e-5, 1.0e-9] # [rtol atol] for steady-state - # problem -tol_ts = [1.0e-5, 1.0e-4] # [rtol atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, and -# transport properties. It is created with two transport managers, to -# enable switching from mixture-averaged to multicomponent transport -# on the last solution. -gas = GRI30('Mix') -gas.addTransportModel('Multi') - -# set its state to that of the unburned gas at the burner -gas.setState_TPX(tburner, p, comp) - -# create the BurnerFlame object. -f = BurnerFlame(gas = gas, grid = initial_grid) - -# set the properties at the burner -f.burner.set(massflux = mdot, mole_fractions = comp, temperature = tburner) - -# read in the fixed temperature profile -[zloc, tvalues] = getTempData('tdata.dat') - -# set the temperature profile to the values read in -f.flame.setFixedTempProfile(zloc, tvalues) - -f.set(tol = tol_ss, tol_time = tol_ts) - -# show the initial estimate for the solution -f.showSolution() - -# don't solve the energy equation -f.set(energy = 'off') - -# first solve the flame with mixture-averaged transport properties -f.setRefineCriteria(ratio = 3.0, slope = 0.3, curve = 1) -f.setMaxJacAge(50, 50) -f.setTimeStep(1.0e-5, [1, 2, 5, 10, 20]) - -f.solve(loglevel, refine_grid) -f.save('ch4_flame_fixed_T.xml','mixav', - 'solution with mixture-averaged transport') - -print '\n\n switching to multicomponent transport...\n\n' -gas.switchTransportModel('Multi') -f.flame.setTransportModel(gas) - -f.setRefineCriteria(ratio = 3.0, slope = 0.1, curve = 0.2) -f.solve(loglevel, refine_grid) -f.save('ch4_flame_fixed_T.xml','multi', - 'solution with multicomponent transport') - -# write the velocity, temperature, density, and mole fractions to a CSV file -z = f.flame.grid() -T = f.T() -u = f.u() -V = f.V() -fcsv = open('flame_fixed_T.csv','w') -writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)'] - + list(gas.speciesNames())) -for n in range(f.flame.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n], gas.density()] - +list(gas.moleFractions())) -fcsv.close() - -print 'solution saved to flame_fixed_T.csv' - -f.showStats() diff --git a/samples/python/flames/flame_fixed_T/flame_fixed_T_blessed_0.csv b/samples/python/flames/flame_fixed_T/flame_fixed_T_blessed_0.csv deleted file mode 100644 index b51bd7a2b..000000000 --- a/samples/python/flames/flame_fixed_T/flame_fixed_T_blessed_0.csv +++ /dev/null @@ -1,76 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), rho (kg/m3), H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN, HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO, CH3CHO, -0.0, 0.0462892323063, 0.0, 373.7, 0.8645258493552429, 0.0225887665622, 2.55058873844e-11, 8.19229876014e-12, 0.147042537681, 7.92036388501e-10, 0.0483539771339, 7.11420399908e-06, 2.04904777952e-05, -8.87654511357e-15, -7.72922998131e-15, 4.63040880238e-15, 2.46486981426e-15, 2.21545669868e-08, 0.0918223755185, 0.0117699035548, 0.00496138114876, 1.33244238857e-12, 0.000252682485523, 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1.59323575398e-13, 4.58520180215e-11, 3.24054227487e-11, 3.54385419399e-10, diff --git a/samples/python/flames/flame_fixed_T/output_blessed_0.txt b/samples/python/flames/flame_fixed_T/output_blessed_0.txt deleted file mode 100644 index 5637528ae..000000000 --- a/samples/python/flames/flame_fixed_T/output_blessed_0.txt +++ /dev/null @@ -1,288 +0,0 @@ -read 69 temperature values. - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.04 kg/m^2/s - Temperature: 373.7 K - Mass Fractions: - O2 0.2166 - CH4 0.07057 - N2 0.7129 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH N -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NH NH2 NH3 NNH NO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NO2 N2O HNO CN HCN -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z H2CN HCNN HCNO HOCN HNCO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NCO N2 AR C3H7 C3H8 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.0025 0 0 0 0 0 - 0.005 0 0 0 0 0 - 0.0075 0 0 0 0 0 - 0.0099 0 0 0 0 0 - 0.01 0 0 0 0 0 - -------------------------------------------------------------------------------- - z CH2CHO CH3CHO -------------------------------------------------------------------------------- - 0 0 0 - 0.0025 0 0 - 0.005 0 0 - 0.0075 0 0 - 0.0099 0 0 - 0.01 0 0 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 3.75e-06 1.691 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 8.438e-06 1.217 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 6.407e-05 1.135 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.001847 0.2885 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 20 timesteps 1.536 -0.6442 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [6] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 - to resolve C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 NH3 NO O O2 OH point 3 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 0.0001406 0.8491 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [10] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 7 - to resolve C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCO HNCO HO2 NH3 NO O O2 OH point 7 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 0.0002109 0.8033 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 0.0004745 0.746 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [15] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 12 - to resolve C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CO H H2O2 HCCO HCCOH HCO HO2 NO2 O OH point 12 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [22] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 1 2 3 4 5 6 7 8 19 - to resolve C2H3 C2H5 C2H6 C3H8 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH H H2O2 HCCO HCO NO2 O OH point 19 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [31] point grid(s). - -no new points needed in flame -Solution saved to file ch4_flame_fixed_T.xml as solution mixav. - - - switching to multicomponent transport... - - -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [31] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 - to resolve C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 H H2 H2O H2O2 HCCO HCCOH HCO HO2 NO2 O OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [54] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 34 35 36 40 - to resolve C2H3 C2H5 C3H8 CH2 CH3 CH3CHO H H2O2 HCCO HCO O OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [75] point grid(s). - -no new points needed in flame -Solution saved to file ch4_flame_fixed_T.xml as solution multi. -solution saved to flame_fixed_T.csv - -Statistics: - - Grid Functions Time Jacobians Time - 8 410 0.6800 15 1.0000 - 12 94 0.2100 16 2.0200 - 17 20 0.0800 3 0.6300 - 24 4 0.0100 1 0.3200 - 33 2 0.0100 1 0.4900 - 33 2 0.8300 1 0.7700 - 56 15 8.8300 2 1.9000 - 77 2 1.6400 1 1.4300 diff --git a/samples/python/flames/flame_fixed_T/runtest b/samples/python/flames/flame_fixed_T/runtest deleted file mode 100755 index 6b2adae3e..000000000 --- a/samples/python/flames/flame_fixed_T/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt flame_fixed_T.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=flame_fixed_T.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 flame_fixed_T_blessed_0.csv flame_fixed_T.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/flames/flame_fixed_T/tdata.dat b/samples/python/flames/flame_fixed_T/tdata.dat deleted file mode 100644 index aec20fa7b..000000000 --- a/samples/python/flames/flame_fixed_T/tdata.dat +++ /dev/null @@ -1,74 +0,0 @@ -# -# This data file lists temperature vs. height values for a burner-stabilized flame. -# This file is used by example 'fixed_T_flame.py'. -# -0, 373.7 -0.00015625, 465.4070428 -0.000234375, 510.4311676 -0.000390625, 599.5552837 -0.00046875, 643.8342938 -0.000507813, 665.9335545 -0.000546875, 688.0122338 -0.000625, 732.1284327 -0.000664062, 754.1744755 -0.000703125, 776.2170662 -0.000742188, 798.2588757 -0.00078125, 820.3020011 -0.000820313, 842.348001 -0.000859375, 864.3979228 -0.000898437, 886.4523159 -0.0009375, 908.5112198 -0.001015625, 952.6396629 -0.001054688, 974.7018199 -0.00109375, 996.7515831 -0.001132813, 1018.777651 -0.001171875, 1040.765863 -0.001210938, 1062.69948 -0.00125, 1084.558639 -0.001289062, 1106.320078 -0.001328125, 1127.956918 -0.001367187, 1149.438472 -0.00140625, 1170.730129 -0.001445313, 1191.793309 -0.001484375, 1212.585506 -0.001523438, 1233.060477 -0.0015625, 1253.168589 -0.001601563, 1272.857384 -0.001640625, 1292.072391 -0.00171875, 1328.859767 -0.001757812, 1346.323998 -0.001796875, 1363.101361 -0.001835937, 1379.147594 -0.001875, 1394.425274 -0.001914063, 1408.905834 -0.001953125, 1422.569115 -0.001992188, 1435.40408 -0.00203125, 1447.410648 -0.002070313, 1458.597668 -0.002109375, 1468.982722 -0.002148438, 1478.590978 -0.0021875, 1487.453914 -0.002226563, 1495.607879 -0.002265625, 1503.092709 -0.002304688, 1509.950449 -0.00234375, 1516.224147 -0.002382813, 1521.956853 -0.002421875, 1527.19079 -0.002460938, 1531.966722 -0.0025, 1536.32348 -0.002578125, 1543.891739 -0.00265625, 1550.203579 -0.002734375, 1555.480771 -0.0028125, 1559.908135 -0.002890625, 1563.637879 -0.00296875, 1566.794144 -0.003046875, 1569.477867 -0.003125, 1571.77099 -0.00328125, 1575.385829 -0.0034375, 1578.108169 -0.00359375, 1580.194856 -0.00375, 1581.820666 -0.00390625, 1583.106578 -0.0087, 1589.51315 -0.01, 1589.578955 - diff --git a/samples/python/flames/free_h2_air/cleanup b/samples/python/flames/free_h2_air/cleanup deleted file mode 100755 index 40adf8340..000000000 --- a/samples/python/flames/free_h2_air/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - freeflame1.csv output_0.txt diff* ohn.xml diff --git a/samples/python/flames/free_h2_air/free_h2_air.py b/samples/python/flames/free_h2_air/free_h2_air.py deleted file mode 100644 index 4f4c1660e..000000000 --- a/samples/python/flames/free_h2_air/free_h2_air.py +++ /dev/null @@ -1,83 +0,0 @@ -# -# A freely-propagating premixed hydrogen/air flame -# -# -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.FreeFlame import FreeFlame - -################################################################ -# -# parameter values -# -p = OneAtm # pressure -tin = 300.0 # unburned gas temperature - -rxnmech = 'ohn.cti' # reaction mechanism file -mix = 'gas' # gas mixture model -comp = 'H2:2, O2:1, N2:3.76' # premixed gas composition - -# The solution domain is chosen to be 50 cm, and a point very near the -# downstream boundary is added to help with the zero-gradient boundary -# condition at this boundary. -initial_grid = [0.0, 0.001, 0.02, 0.04, 0.07, 0.099, 0.1] # m - -tol_ss = [1.0e-5, 1.0e-13] # [rtol atol] for steady-state - # problem -tol_ts = [1.0e-4, 1.0e-9] # [rtol atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, -# and transport properties -# -gas = IdealGasMix(rxnmech, mix) - -# set its state to that of the unburned gas at the burner -gas.set(T = tin, P = p, X = comp) - -f = FreeFlame(gas = gas, grid = initial_grid) - -# set the properties at the inlet -f.inlet.set(mole_fractions = comp, temperature = tin) - -f.set(tol = tol_ss, tol_time = tol_ts) -f.setMaxJacAge(5, 10) -f.set(energy = 'off') -#f.init() -f.showSolution() - -f.solve(loglevel, refine_grid) - -f.setRefineCriteria(ratio = 5.0, slope = 0.05, curve = 0.005, prune = 0.0) -f.set(energy = 'on') -f.solve(loglevel,refine_grid) - -f.save('freeflame1.xml') -f.showSolution() - - -# write the velocity, temperature, and mole fractions to a CSV file -z = f.flame.grid() -T = f.T() -u = f.u() -V = f.V() -fcsv = open('freeflame1.csv','w') -writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)'] - + list(gas.speciesNames())) -for n in range(f.flame.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n], gas.density()] - +list(gas.moleFractions())) -fcsv.close() - -print 'solution saved to freeflame1.csv' -print 'flamespeed = ',u[0],'m/s' -f.showStats() diff --git a/samples/python/flames/free_h2_air/freeflame1_blessed_0.csv b/samples/python/flames/free_h2_air/freeflame1_blessed_0.csv deleted file mode 100644 index f00f6a399..000000000 --- a/samples/python/flames/free_h2_air/freeflame1_blessed_0.csv +++ /dev/null @@ -1,180 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), rho (kg/m3), H2, H, O, O2, OH, H2O, HO2, H2O2, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, N2, -0.0, 2.33962291238, -3.21186587383e-216, 300.0, 0.84946275071865651, 0.295857988166, -1.43591417715e-15, -1.62103223025e-14, 0.147928994083, 5.43408227392e-15, 1.45716470552e-17, -7.18695100686e-18, 6.8931714176e-16, 2.39471380193e-15, -4.06091482322e-15, -4.3091648032e-15, 8.60468628978e-16, -4.06890831238e-31, -2.54801432279e-15, -6.36800195895e-16, 9.69942546769e-17, 3.49607661954e-15, 0.556213017751, -0.001, 2.3396229124, 1.26746303705e-213, 300.0, 0.84946275071874822, 0.295857988166, -4.96438504528e-19, -1.55326490973e-14, 0.147928994083, 6.07845322752e-17, 1.18667131208e-15, -8.26264148104e-16, 6.4777006734e-16, 2.13152582288e-15, -2.73466618578e-16, -4.10664200207e-15, 6.57861746977e-16, -4.43620099887e-29, -6.08060313032e-15, -6.36799202486e-16, 9.69945437067e-17, 3.49552473662e-15, 0.556213017751, -0.00575, 2.3396229124, 1.34614533602e-213, 300.0, 0.84946275071884092, 0.295857988166, -4.11807198802e-19, -1.30812970725e-14, 0.147928994083, -2.01920343738e-17, -6.67657305273e-16, -4.75986274767e-15, 4.64309013306e-16, 1.34298797048e-15, -4.08030396478e-18, -3.32692068658e-15, -1.22060627205e-16, -3.68022469324e-29, -5.56135700535e-15, -6.36795416442e-16, 9.69945599099e-17, 3.49531334284e-15, 0.556213017751, -0.0105, 2.3396229124, 1.35912184222e-213, 300.0, 0.84946275071891308, 0.295857988166, -3.32887703827e-19, -1.11638490689e-14, 0.147928994083, -1.54955499869e-17, -2.10079698351e-15, -7.92985954095e-15, 3.05102059004e-16, 8.46056978757e-16, -6.02915306879e-20, -2.69523081423e-15, -7.53913658727e-16, -2.97494318008e-29, -5.06810210545e-15, -6.36792613499e-16, 9.69945600505e-17, 3.49513647996e-15, 0.556213017751, -0.01525, 2.3396229124, 1.35926083138e-213, 300.0, 0.84946275071905042, 0.295857988166, -2.83362949849e-19, -9.62514118507e-15, 0.147928994083, -1.33016037525e-17, -3.33256713792e-15, -1.06298733438e-14, 1.69060864541e-16, 5.32934854669e-16, -3.6027098838e-22, -2.183469975e-15, -1.2658061985e-15, -2.53235222474e-29, -4.75475280347e-15, -6.367904247e-16, 9.69945600216e-17, 3.49495870318e-15, 0.556213017751, -0.02, 2.33962291237, 1.35928343758e-213, 300.0, 0.84946275072894872, 0.295857988157, -2.43299226705e-19, -8.36179430413e-15, 0.147928994085, -1.15541311993e-17, -4.39912974937e-15, -1.29544502411e-14, 5.45336149685e-17, 3.35581998595e-16, 5.30863277301e-22, -1.76872482043e-15, -1.6805974044e-15, -2.17431209155e-29, -4.55718637758e-15, -6.3678865642e-16, 9.69945603557e-17, 3.49477976529e-15, 0.556213017759, -0.0209611658812, 2.33962291193, 1.3592832062e-213, 300.000000001, 0.84946275088878964, 0.295857988007, -2.3521312256e-19, -8.1033990806e-15, 0.147928994117, -1.11970243973e-17, -4.40096687831e-15, -1.33967470257e-14, 3.38083196119e-17, 2.9992643459e-16, 5.43132535701e-22, -1.68864513866e-15, -1.76070098595e-15, -2.10204846927e-29, -4.52147713441e-15, -6.36788311693e-16, 9.69945603756e-17, 3.49474351363e-15, 0.556213017876, -0.0219223317625, 2.33962289971, 1.35928272852e-213, 300.000000061, 0.84946275529744808, 0.29585798381, -2.08945583215e-19, -7.0966459947e-15, 0.147928995024, -9.80652833794e-18, 1.17266889724e-14, -1.27526897073e-14, 1.48937472619e-16, 2.68043222939e-16, 5.43727340124e-22, -1.61217147122e-15, -1.83719091956e-15, -1.8673022677e-29, -4.489544866e-15, -6.36787897093e-16, 9.69945614457e-17, 3.49470725121e-15, 0.556213021166, -0.0224029147031, 2.33962277266, 1.35928248208e-213, 300.000001186, 0.84946280089451454, 0.295857939099, 2.06456637976e-19, 9.67602899057e-15, 0.147929004688, 1.38821295862e-17, 4.93563792077e-13, 2.07973814674e-14, 4.575699434e-15, 2.53007788874e-16, 5.43603117671e-22, -1.57483037873e-15, -1.8745432789e-15, 1.84503075286e-29, -4.47444019061e-15, -6.36784234713e-16, 9.69945740033e-17, 3.49468955832e-15, 0.556213056213, -0.0228834976437, 2.33962102137, 1.35928225851e-213, 300.000029566, 0.8494634295244845, 0.295857289275, 1.34287188501e-17, 4.89019371325e-13, 0.147929145115, 8.41204428338e-16, 1.96302189472e-11, 1.46610163803e-12, 1.9824484131e-13, 2.38940445918e-16, 5.52529482518e-22, -1.53833962194e-15, -1.91103810391e-15, 1.20009915731e-27, -4.45849026656e-15, -6.36603230086e-16, 9.6995041083e-17, 3.4946857582e-15, 0.556213565588, -0.023123789114, 2.33961217861, 1.35928215491e-213, 300.000301641, 0.84946660941927754, 0.295853668542, 3.07247576749e-16, 5.71853850163e-12, 0.147929927403, 2.61634412303e-14, 3.06994904169e-10, 2.4931953584e-11, 3.39261438263e-12, 2.33779223628e-16, 1.45288580382e-21, -1.52025285748e-15, -1.92907054113e-15, 2.74594207651e-26, -4.4231148233e-15, -6.33098832016e-16, 9.70037148266e-17, 3.49488657264e-15, 0.556216403713, -0.0233640805843, 2.33955517377, 1.3592824211e-213, 300.003870256, 0.84948714855295804, 0.29582557931, 1.5549883227e-14, 8.30992927362e-11, 0.147935994081, 1.59026301403e-12, 6.1562981796e-09, 5.42185238199e-10, 7.47041765271e-11, 2.56308157462e-16, 5.66667780644e-20, -1.50147962945e-15, -1.94682313858e-15, 1.39002616976e-24, -3.77858008563e-15, -5.41614638174e-16, 9.72449694936e-17, 3.49936636124e-15, 0.556238419751, -0.0234842263195, 2.33943888576, 1.35928317714e-213, 300.021869775, 0.84952910178587671, 0.295740390504, 4.33521526202e-13, 5.22102379284e-10, 0.147954377953, 4.64291997001e-11, 5.14986483281e-08, 4.84570955093e-09, 6.80571839223e-10, 4.41584925625e-16, 1.31308797161e-18, -1.4872333017e-15, -1.95479738322e-15, 3.87869078933e-23, 1.66285783222e-15, 3.64852524594e-16, 9.98658721044e-17, 3.53711814053e-15, 0.55630517395, -0.0236043720547, 2.33930933616, 1.35928471943e-213, 300.148940492, 0.84957565097335108, 0.295367692116, 1.06120657507e-11, 3.97970240098e-09, 0.148034658009, 1.14435072456e-09, 5.34624408405e-07, 5.35237104887e-08, 7.7433318871e-09, 2.10182455241e-15, 2.561110128e-17, -1.43665124843e-15, -1.95255300773e-15, 9.55039519258e-22, 6.53278594632e-14, 1.26319966112e-14, 1.38994674216e-16, 3.97585460472e-15, 0.556597048849, -0.0236644449222, 2.34008280908, 1.35928475164e-213, 300.501239056, 0.84929487072077459, 0.294710196751, 1.08128805971e-10, 1.46352000887e-08, 0.148175704876, 1.14767117334e-08, 2.51791809765e-06, 2.60084382639e-07, 3.9431224632e-08, 7.80461614024e-15, 2.05628026413e-16, -1.30682062941e-15, -1.90822427088e-15, 9.88537338579e-21, 3.52614277122e-13, 7.6203493734e-14, 3.63213530462e-16, 5.94739281911e-15, 0.557111254719, -0.023694481356, 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2382.20655268, 0.12453830544836227, 0.0128111669723, 0.0016548796413, 0.000648861227551, 0.00678682389251, 0.0074831662534, 0.322937846497, 1.42492380496e-06, 1.44787578247e-07, 2.70405402187e-08, 3.74559259703e-09, 1.39435863206e-09, 3.17916190393e-09, 3.15007404677e-09, 0.000322135539095, 5.88741319139e-08, 1.3284213203e-07, 1.21672489524e-08, 0.647353307872, -0.095375, 15.9575254713, -4.04138084601e-201, 2382.17861159, 0.12453977744659832, 0.0128130946598, 0.00165461795885, 0.00064843970627, 0.00678136635298, 0.00748057866538, 0.322937377957, 1.42388783775e-06, 1.44716299235e-07, 2.73474170697e-08, 3.81298342008e-09, 1.42289191214e-09, 3.24526028218e-09, 3.14950684797e-09, 0.000336556088834, 6.1489714251e-08, 1.32817642479e-07, 1.26802991494e-08, 0.647346154041, -0.099, 15.9573283212, -4.04092283986e-201, 2382.14911552, 0.12454131588719528, 0.0128151451224, 0.00165441101267, 0.000648047262309, 0.0067761519994, 0.00747814517859, 0.322936561336, 1.42290571111e-06, 1.44648119283e-07, 2.76469035268e-08, 3.87883879656e-09, 1.45076322677e-09, 3.30981023006e-09, 3.14904146341e-09, 0.000350653725329, 6.40449248876e-08, 1.32794321061e-07, 1.31819960282e-08, 0.647339067353, -0.1, 15.9573278444, 0.0, 2382.14911552, 0.12454131561349371, 0.0128151474878, 0.0016544110087, 0.000648047260757, 0.00677615198317, 0.00747814516067, 0.322936560562, 1.4229057077e-06, 1.44648118936e-07, 2.76469034605e-08, 3.87883878727e-09, 1.45076322329e-09, 3.30981022213e-09, 3.14904145587e-09, 0.000350653724489, 6.40449247341e-08, 1.32794320743e-07, 1.31819959966e-08, 0.647339065802, diff --git a/samples/python/flames/free_h2_air/output_blessed_0.txt b/samples/python/flames/free_h2_air/output_blessed_0.txt deleted file mode 100644 index 93669a050..000000000 --- a/samples/python/flames/free_h2_air/output_blessed_0.txt +++ /dev/null @@ -1,1382 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0 kg/m^2/s - Temperature: 300 K - Mass Fractions: - H2 0.02852 - O2 0.2264 - N2 0.7451 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.07 0 0 0 0 0 - 0.099 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.07 0 0 0 0 0 - 0.099 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HO2 H2O2 N NH NH2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.07 0 0 0 0 0 - 0.099 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z NH3 NNH NO NO2 N2O -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.001 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.07 0 0 0 0 0 - 0.099 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HNO N2 -------------------------------------------------------------------------------- - 0 0 0 - 0.001 0 0 - 0.02 0 0 - 0.04 0 0 - 0.07 0 0 - 0.099 0 0 - 0.1 0 0 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -T in between 300 and 1340.4 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 9.375e-07 3.598 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.055e-06 3.386 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 2.002e-06 3.78 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 7.216e-06 3.027 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 1 2 3 4 5 - to resolve H H2 H2O H2O2 HO2 O2 OH point 1 point 5 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [13] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 5 6 7 8 10 - to resolve H H2 H2O H2O2 HO2 O O2 point 10 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [18] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 6 7 - to resolve H2O H2O2 HO2 O2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [20] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 7 - to resolve H2O2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [21] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 10 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [22] point grid(s). - -no new points needed in flame -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 7.5e-06 5.866 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.688e-05 5.875 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 8.009e-06 6.426 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 7.216e-06 6.854 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 3.251e-06 7.519 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.929e-06 7.312 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.639e-06 7.707 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 4.756e-06 7.213 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 4.285e-06 7.356 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 3.861e-06 7.383 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.783e-05 6.442 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.508e-05 5.897 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.412e-06 7.105 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.545e-06 7.549 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [22] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 1 3 4 5 6 7 8 9 13 14 15 16 17 18 19 - to resolve H H2 H2O H2O2 HO2 N N2O NNH NO NO2 O O2 OH T point 1 point 19 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.909e-06 7.306 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 2.147e-06 7.319 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 2.038e-06 7.337 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [37] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 3 6 7 8 9 10 11 29 30 - to resolve H H2 H2O H2O2 HO2 N2O NNH NO NO2 O O2 OH T point 3 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.529e-06 7.427 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.72e-06 7.364 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 1.632e-06 7.349 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [46] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 9 10 11 12 13 14 - to resolve H H2 H2O H2O2 HO2 N N2O NNH NO NO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.224e-06 7.558 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.377e-06 7.419 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 2.615e-06 7.242 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [52] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 11 12 13 14 15 16 17 18 19 33 - to resolve H H2 H2O H2O2 HO2 N N2O NNH NO NO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [62] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 13 14 15 16 17 18 19 20 21 22 - to resolve H H2 H2O H2O2 HO2 N N2O NNH O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [72] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 14 15 16 17 18 19 20 21 22 23 24 25 - to resolve H H2 H2O H2O2 HO2 N N2O NNH O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [84] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 - to resolve H H2 H2O H2O2 HO2 N N2O NNH O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [98] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [115] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 - to resolve H H2 H2O H2O2 HO2 O O2 OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [139] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 - to resolve H H2O2 HO2 O -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [171] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 54 55 61 62 63 64 65 66 - to resolve H2O2 HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [179] point grid(s). - -no new points needed in flame -Solution saved to file freeflame1.xml as solution solution. - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0 kg/m^2/s - Temperature: 300 K - Mass Fractions: - H2 0.02852 - O2 0.2264 - N2 0.7451 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 2.34 -3.212e-216 300 0 0.02852 - 0.001 2.34 1.267e-213 300 0 0.02852 - 0.00575 2.34 1.346e-213 300 0 0.02852 - 0.0105 2.34 1.359e-213 300 0 0.02852 - 0.01525 2.34 1.359e-213 300 0 0.02852 - 0.02 2.34 1.359e-213 300 0 0.02852 - 0.02096 2.34 1.359e-213 300 0 0.02852 - 0.02192 2.34 1.359e-213 300 0 0.02852 - 0.0224 2.34 1.359e-213 300 0 0.02852 - 0.02288 2.34 1.359e-213 300 0 0.02852 - 0.02312 2.34 1.359e-213 300 0 0.02852 - 0.02336 2.34 1.359e-213 300 0 0.02852 - 0.02348 2.339 1.359e-213 300 0 0.02851 - 0.0236 2.339 1.359e-213 300.1 0 0.02846 - 0.02366 2.34 1.359e-213 300.5 0 0.02837 - 0.02369 2.342 1.359e-213 301.1 0 0.02827 - 0.02372 2.35 1.359e-213 302.5 0 0.02809 - 0.02374 2.358 1.359e-213 304.1 0 0.02794 - 0.02375 2.374 1.359e-213 306.8 0 0.02774 - 0.02376 2.388 1.359e-213 308.9 0 0.02761 - 0.02377 2.406 1.359e-213 311.8 0 0.02745 - 0.02378 2.432 1.359e-213 315.7 0 0.02726 - 0.02378 2.449 1.359e-213 318.2 0 0.02716 - 0.02378 2.469 1.359e-213 321.2 0 0.02704 - 0.02379 2.493 1.359e-213 324.6 0 0.02691 - 0.02379 2.521 1.359e-213 328.7 0 0.02677 - 0.0238 2.554 1.359e-213 333.5 0 0.02663 - 0.0238 2.573 1.359e-213 336.1 0 0.02655 - 0.0238 2.593 1.359e-213 339 0 0.02647 - 0.0238 2.615 1.359e-213 342.2 0 0.02638 - 0.0238 2.638 1.359e-213 345.5 0 0.02629 - 0.02381 2.664 1.359e-213 349.2 0 0.0262 - 0.02381 2.692 1.359e-213 353.1 0 0.02611 - 0.02381 2.721 1.359e-213 357.3 0 0.02601 - 0.02381 2.753 1.359e-213 361.8 0 0.02591 - 0.02381 2.787 1.359e-213 366.6 0 0.0258 - 0.02381 2.824 1.359e-213 371.8 0 0.0257 - 0.02382 2.863 1.359e-213 377.3 0 0.02559 - 0.02382 2.904 1.359e-213 383.1 0 0.02547 - 0.02382 2.948 1.359e-213 389.3 0 0.02536 - 0.02382 2.995 1.359e-213 395.8 0 0.02524 - 0.02382 3.044 1.359e-213 402.7 0 0.02512 - 0.02383 3.096 1.359e-213 410 0 0.02499 - 0.02383 3.15 1.359e-213 417.6 0 0.02487 - 0.02383 3.207 1.359e-213 425.5 0 0.02474 - 0.02383 3.266 1.359e-213 433.8 0 0.0246 - 0.02383 3.327 1.359e-213 442.4 0 0.02447 - 0.02384 3.39 1.359e-213 451.3 0 0.02433 - 0.02384 3.456 1.359e-213 460.5 0 0.02419 - 0.02384 3.524 1.359e-213 470 0 0.02405 - 0.02384 3.593 1.359e-213 479.8 0 0.02391 - 0.02384 3.737 1.359e-213 500 0 0.02362 - 0.02385 3.894 1.314e-207 522.1 0 0.02331 - 0.02385 4.056 1.248e-207 544.9 0 0.02299 - 0.02386 4.221 -7.752e-208 568.3 0 0.02266 - 0.02386 4.305 -2.078e-207 580.2 0 0.02249 - 0.02386 4.389 -3.785e-207 592.1 0 0.02232 - 0.02386 4.474 -7.457e-207 604.2 0 0.02215 - 0.02386 4.558 -1.194e-206 616.2 0 0.02198 - 0.02387 4.729 -2.353e-206 640.5 0 0.02164 - 0.02387 4.899 -3.982e-206 664.9 0 0.02129 - 0.02388 5.069 -5.647e-206 689.3 0 0.02093 - 0.02388 5.238 -8.17e-206 713.7 0 0.02058 - 0.02388 5.406 -1.007e-205 737.9 0 0.02021 - 0.02389 5.49 -1.047e-205 750 0 0.02003 - 0.02389 5.573 -1.087e-205 762.1 0 0.01984 - 0.02389 5.656 -1.052e-205 774.1 0 0.01966 - 0.02389 5.738 -1.017e-205 786 0 0.01947 - 0.02389 5.82 -8.442e-206 797.9 0 0.01928 - 0.0239 5.901 -6.732e-206 809.8 0 0.0191 - 0.0239 5.982 -3.629e-206 821.6 0 0.01891 - 0.0239 6.063 -5.759e-207 833.3 0 0.01872 - 0.0239 6.142 4.237e-206 845 0 0.01853 - 0.0239 6.222 8.95e-206 856.7 0 0.01833 - 0.02391 6.301 1.54e-205 868.2 0 0.01814 - 0.02391 6.379 2.169e-205 879.7 0 0.01795 - 0.02391 6.535 2.256e-205 902.5 0 0.01756 - 0.02392 6.688 2.363e-205 925.1 0 0.01717 - 0.02392 6.839 2.485e-205 947.3 0 0.01678 - 0.02392 6.988 2.627e-205 969.3 0 0.01639 - 0.02393 7.135 2.786e-205 991 0 0.016 - 0.02393 7.28 2.963e-205 1012 0 0.0156 - 0.02394 7.423 3.143e-205 1033 0 0.01521 - 0.02394 7.563 3.339e-205 1054 0 0.01481 - 0.02394 7.701 1.057e-205 1074 0 0.01442 - 0.02395 7.837 -1.382e-205 1094 0 0.01403 - 0.02395 7.971 -3.625e-205 1114 0 0.01363 - 0.02396 8.101 -5.986e-205 1133 0 0.01325 - 0.02396 8.23 -7.939e-205 1152 0 0.01286 - 0.02396 8.356 -9.971e-205 1171 0 0.01248 - 0.02397 8.479 -1.163e-204 1189 0 0.0121 - 0.02397 8.6 -1.334e-204 1207 0 0.01173 - 0.02397 8.718 3.718e-204 1224 0 0.01136 - 0.02398 8.833 8.873e-204 1241 0 0.011 - 0.02398 8.945 1.223e-203 1257 0 0.01065 - 0.02399 9.055 1.564e-203 1273 0 0.0103 - 0.02399 9.161 1.707e-203 1289 0 0.009969 - 0.02399 9.265 1.851e-203 1304 0 0.009642 - 0.024 9.366 1.848e-203 1319 0 0.009325 - 0.024 9.464 1.845e-203 1333 0 0.009018 - 0.02401 9.651 1.436e-203 1360 0 0.008437 - 0.02402 9.828 6.673e-204 1386 0 0.007898 - 0.02403 9.994 -1.504e-204 1410 0 0.007402 - 0.02403 10.15 -1.14e-203 1433 0 0.006949 - 0.02404 10.3 -2.754e-203 1454 0 0.006538 - 0.02405 10.43 -4.478e-203 1474 0 0.006168 - 0.02406 10.56 -5.887e-203 1493 0 0.005837 - 0.02407 10.68 -7.306e-203 1511 0 0.005542 - 0.02407 10.79 -8.429e-203 1527 0 0.005281 - 0.02408 10.9 -9.525e-203 1543 0 0.005051 - 0.0241 11.09 -1.133e-202 1571 0 0.004676 - 0.02411 11.26 -1.154e-202 1597 0 0.004389 - 0.02413 11.41 -1.173e-202 1620 0 0.004171 - 0.02414 11.55 -1.183e-202 1641 0 0.004007 - 0.02416 11.68 -1.194e-202 1660 0 0.003883 - 0.02418 11.79 -1.194e-202 1678 0 0.00379 - 0.02419 11.9 -1.194e-202 1695 0 0.003718 - 0.02422 12.09 -1.194e-202 1724 0 0.003624 - 0.02425 12.26 -1.194e-202 1751 0 0.003562 - 0.02429 12.41 -1.194e-202 1775 0 0.003518 - 0.02432 12.54 -1.195e-202 1796 0 0.003482 - 0.02435 12.67 -1.195e-202 1816 0 0.003451 - 0.02438 12.78 -1.195e-202 1834 0 0.003422 - 0.02441 12.88 -1.195e-202 1851 0 0.003395 - 0.02444 12.98 -1.195e-202 1867 0 0.003367 - 0.02448 13.07 -1.195e-202 1881 0 0.00334 - 0.02454 13.23 -1.195e-202 1907 0 0.003287 - 0.0246 13.37 -1.195e-202 1930 0 0.003235 - 0.02467 13.5 -1.195e-202 1951 0 0.003185 - 0.02473 13.61 -1.195e-202 1970 0 0.003135 - 0.02479 13.71 -1.194e-202 1987 0 0.003088 - 0.02485 13.81 -1.194e-202 2003 0 0.003041 - 0.02492 13.89 -1.194e-202 2018 0 0.002997 - 0.02498 13.97 -1.194e-202 2031 0 0.002954 - 0.02511 14.11 -1.194e-202 2055 0 0.002873 - 0.02523 14.23 -1.194e-202 2075 0 0.002797 - 0.02536 14.34 -1.194e-202 2094 0 0.002727 - 0.02549 14.43 -1.194e-202 2110 0 0.00266 - 0.02561 14.52 -1.194e-202 2125 0 0.002598 - 0.02574 14.6 -1.194e-202 2138 0 0.00254 - 0.02586 14.67 -1.194e-202 2150 0 0.002486 - 0.02612 14.78 -1.194e-202 2171 0 0.002387 - 0.02637 14.89 -1.194e-202 2189 0 0.002298 - 0.02662 14.97 -1.194e-202 2204 0 0.002218 - 0.02687 15.05 -1.194e-202 2218 0 0.002145 - 0.02713 15.12 -1.194e-202 2230 0 0.002079 - 0.02738 15.18 -1.194e-202 2241 0 0.002018 - 0.02788 15.28 -1.194e-202 2259 0 0.001914 - 0.02839 15.36 -1.212e-202 2273 0 0.001825 - 0.02889 15.43 -1.239e-202 2286 0 0.001747 - 0.0294 15.49 -1.268e-202 2296 0 0.001679 - 0.0299 15.54 -1.295e-202 2305 0 0.001619 - 0.03041 15.58 -6.134e-202 2313 0 0.001566 - 0.03091 15.62 -1.289e-201 2320 0 0.001519 - 0.03142 15.65 -2.355e-201 2326 0 0.001477 - 0.03192 15.68 -3.47e-201 2332 0 0.00144 - 0.03293 15.73 -3.934e-201 2340 0 0.001378 - 0.03394 15.77 -4.007e-201 2347 0 0.001328 - 0.03495 15.8 -4.013e-201 2353 0 0.001286 - 0.03596 15.83 -4.013e-201 2358 0 0.001251 - 0.03798 15.86 -4.013e-201 2364 0 0.001201 - 0.04 15.89 -4.013e-201 2369 0 0.001164 - 0.04375 15.92 -4.016e-201 2374 0 0.001123 - 0.0475 15.93 -4.019e-201 2378 0 0.001098 - 0.05125 15.94 -4.027e-201 2380 0 0.001083 - 0.055 15.95 -4.035e-201 2381 0 0.001074 - 0.05875 15.95 -4.036e-201 2381 0 0.001068 - 0.0625 15.96 -4.038e-201 2382 0 0.001065 - 0.06625 15.96 -4.038e-201 2382 0 0.001063 - 0.07 15.96 -4.038e-201 2382 0 0.001062 - 0.07363 15.96 -4.039e-201 2382 0 0.001061 - 0.07725 15.96 -4.039e-201 2382 0 0.001061 - 0.08088 15.96 -4.04e-201 2382 0 0.001061 - 0.0845 15.96 -4.04e-201 2382 0 0.001061 - 0.08813 15.96 -4.041e-201 2382 0 0.001061 - 0.09175 15.96 -4.041e-201 2382 0 0.001061 - 0.09538 15.96 -4.041e-201 2382 0 0.001061 - 0.099 15.96 -4.041e-201 2382 0 0.001061 - 0.1 15.96 0 2382 0 0.001061 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 -6.921e-17 -1.24e-14 0.2264 4.42e-15 1.255e-17 - 0.001 -2.393e-20 -1.188e-14 0.2264 4.944e-17 1.022e-15 - 0.00575 -1.985e-20 -1.001e-14 0.2264 -1.642e-17 -5.752e-16 - 0.0105 -1.605e-20 -8.541e-15 0.2264 -1.26e-17 -1.81e-15 - 0.01525 -1.366e-20 -7.364e-15 0.2264 -1.082e-17 -2.871e-15 - 0.02 -1.173e-20 -6.398e-15 0.2264 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2.134e-08 7.936e-07 0.2265 6.066e-06 0.0004043 - 0.02379 3.655e-08 9.735e-07 0.2264 8.035e-06 0.0005056 - 0.02379 6.279e-08 1.204e-06 0.2263 1.073e-05 0.0006329 - 0.0238 1.077e-07 1.502e-06 0.2263 1.443e-05 0.0007921 - 0.0238 1.42e-07 1.686e-06 0.2262 1.682e-05 0.0008867 - 0.0238 1.865e-07 1.898e-06 0.2261 1.966e-05 0.0009927 - 0.0238 2.44e-07 2.142e-06 0.226 2.303e-05 0.001111 - 0.0238 3.182e-07 2.424e-06 0.2259 2.701e-05 0.001244 - 0.02381 4.133e-07 2.75e-06 0.2258 3.173e-05 0.001391 - 0.02381 5.346e-07 3.128e-06 0.2257 3.732e-05 0.001555 - 0.02381 6.885e-07 3.565e-06 0.2256 4.39e-05 0.001736 - 0.02381 8.827e-07 4.07e-06 0.2254 5.165e-05 0.001937 - 0.02381 1.126e-06 4.655e-06 0.2253 6.073e-05 0.002158 - 0.02381 1.429e-06 5.331e-06 0.2251 7.134e-05 0.002401 - 0.02382 1.805e-06 6.11e-06 0.2249 8.365e-05 0.002667 - 0.02382 2.266e-06 7.007e-06 0.2246 9.787e-05 0.002957 - 0.02382 2.83e-06 8.036e-06 0.2244 0.0001142 0.003274 - 0.02382 3.514e-06 9.212e-06 0.2241 0.0001327 0.003617 - 0.02382 4.337e-06 1.055e-05 0.2238 0.0001537 0.003988 - 0.02383 5.322e-06 1.207e-05 0.2235 0.0001771 0.004387 - 0.02383 6.49e-06 1.379e-05 0.2232 0.0002031 0.004816 - 0.02383 7.868e-06 1.571e-05 0.2228 0.0002316 0.005275 - 0.02383 9.48e-06 1.786e-05 0.2224 0.0002625 0.005765 - 0.02383 1.135e-05 2.026e-05 0.222 0.0002957 0.006285 - 0.02384 1.351e-05 2.29e-05 0.2216 0.0003311 0.006837 - 0.02384 1.599e-05 2.581e-05 0.2211 0.0003682 0.007419 - 0.02384 1.881e-05 2.9e-05 0.2206 0.0004067 0.008032 - 0.02384 2.199e-05 3.248e-05 0.2201 0.0004463 0.008676 - 0.02384 2.943e-05 4.023e-05 0.2191 0.0005264 0.01004 - 0.02385 3.905e-05 4.966e-05 0.2178 0.0006092 0.01159 - 0.02385 5.065e-05 6.054e-05 0.2165 0.0006873 0.01325 - 0.02386 6.434e-05 7.301e-05 0.2152 0.0007576 0.01502 - 0.02386 7.206e-05 8e-05 0.2144 0.0007896 0.01595 - 0.02386 8.034e-05 8.75e-05 0.2137 0.0008189 0.01691 - 0.02386 8.915e-05 9.557e-05 0.2129 0.0008456 0.01789 - 0.02386 9.852e-05 0.0001042 0.2121 0.0008694 0.01889 - 0.02387 0.0001187 0.0001233 0.2105 0.0009087 0.02096 - 0.02387 0.0001409 0.0001455 0.2089 0.0009383 0.0231 - 0.02388 0.0001651 0.0001711 0.2071 0.0009596 0.02532 - 0.02388 0.0001913 0.000201 0.2053 0.0009745 0.02762 - 0.02388 0.0002193 0.0002357 0.2035 0.0009848 0.02999 - 0.02389 0.0002341 0.0002553 0.2025 0.0009889 0.03121 - 0.02389 0.0002494 0.0002764 0.2015 0.0009926 0.03245 - 0.02389 0.0002651 0.0002992 0.2005 0.0009959 0.03371 - 0.02389 0.0002813 0.0003236 0.1995 0.0009992 0.03499 - 0.02389 0.0002978 0.0003499 0.1985 0.001003 0.03629 - 0.0239 0.0003148 0.0003781 0.1974 0.001006 0.03761 - 0.0239 0.0003322 0.0004083 0.1963 0.001011 0.03894 - 0.0239 0.00035 0.0004406 0.1952 0.001016 0.0403 - 0.0239 0.0003681 0.0004749 0.1941 0.001021 0.04168 - 0.0239 0.0003867 0.0005115 0.193 0.001028 0.04307 - 0.02391 0.0004056 0.0005504 0.1918 0.001036 0.04449 - 0.02391 0.0004249 0.0005916 0.1906 0.001045 0.04593 - 0.02391 0.0004642 0.0006805 0.1881 0.001067 0.04885 - 0.02392 0.0005049 0.0007789 0.1856 0.001096 0.05185 - 0.02392 0.0005468 0.0008869 0.1829 0.001131 0.05493 - 0.02392 0.0005898 0.001005 0.1801 0.001174 0.05809 - 0.02393 0.0006338 0.001132 0.1773 0.001224 0.06133 - 0.02393 0.0006787 0.001268 0.1743 0.001284 0.06465 - 0.02394 0.0007243 0.001413 0.1712 0.001351 0.06803 - 0.02394 0.0007706 0.001566 0.168 0.001428 0.07149 - 0.02394 0.0008174 0.001727 0.1648 0.001513 0.07501 - 0.02395 0.0008646 0.001894 0.1614 0.001607 0.07858 - 0.02395 0.0009119 0.002067 0.1579 0.001709 0.0822 - 0.02396 0.0009593 0.002246 0.1544 0.00182 0.08587 - 0.02396 0.001007 0.002428 0.1508 0.001938 0.08956 - 0.02396 0.001053 0.002614 0.1472 0.002064 0.09327 - 0.02397 0.0011 0.002801 0.1435 0.002197 0.097 - 0.02397 0.001146 0.00299 0.1398 0.002336 0.1007 - 0.02397 0.001191 0.003178 0.136 0.002481 0.1044 - 0.02398 0.001235 0.003366 0.1323 0.002631 0.1081 - 0.02398 0.001278 0.003552 0.1286 0.002786 0.1118 - 0.02399 0.00132 0.003735 0.1248 0.002944 0.1154 - 0.02399 0.00136 0.003915 0.1212 0.003106 0.119 - 0.02399 0.001399 0.004091 0.1175 0.00327 0.1225 - 0.024 0.001437 0.004261 0.1139 0.003436 0.126 - 0.024 0.001473 0.004427 0.1104 0.003604 0.1293 - 0.02401 0.001539 0.004739 0.1036 0.00394 0.1358 - 0.02402 0.001598 0.005026 0.09721 0.004275 0.1418 - 0.02403 0.00165 0.005285 0.09116 0.004607 0.1475 - 0.02403 0.001695 0.005518 0.08551 0.004933 0.1528 - 0.02404 0.001732 0.005723 0.0803 0.005249 0.1576 - 0.02405 0.001762 0.005901 0.07552 0.005555 0.162 - 0.02406 0.001786 0.006055 0.07116 0.00585 0.166 - 0.02407 0.001804 0.006185 0.06722 0.006131 0.1696 - 0.02407 0.001817 0.006295 0.06367 0.006399 0.1729 - 0.02408 0.001824 0.006385 0.06048 0.006653 0.1758 - 0.0241 0.001826 0.006512 0.05518 0.007117 0.1806 - 0.02411 0.001814 0.006585 0.05094 0.007529 0.1844 - 0.02413 0.001792 0.006617 0.04757 0.007891 0.1874 - 0.02414 0.001764 0.006615 0.04489 0.008208 0.1899 - 0.02416 0.001731 0.006589 0.04276 0.008485 0.1918 - 0.02418 0.001695 0.006543 0.04105 0.008726 0.1933 - 0.02419 0.001658 0.006484 0.03967 0.008936 0.1946 - 0.02422 0.001583 0.006337 0.03766 0.009273 0.1965 - 0.02425 0.001511 0.006171 0.03618 0.009536 0.198 - 0.02429 0.001443 0.005998 0.03503 0.009744 0.1992 - 0.02432 0.00138 0.005826 0.03409 0.00991 0.2002 - 0.02435 0.001322 0.005658 0.03327 0.01005 0.2012 - 0.02438 0.001269 0.005497 0.03256 0.01015 0.202 - 0.02441 0.00122 0.005342 0.03191 0.01024 0.2028 - 0.02444 0.001175 0.005196 0.03131 0.01032 0.2035 - 0.02448 0.001133 0.005056 0.03076 0.01038 0.2042 - 0.02454 0.001059 0.004801 0.02977 0.01046 0.2055 - 0.0246 0.0009939 0.004569 0.02888 0.01051 0.2067 - 0.02467 0.0009365 0.004358 0.02807 0.01054 0.2078 - 0.02473 0.0008855 0.004166 0.02734 0.01054 0.2088 - 0.02479 0.0008398 0.00399 0.02667 0.01054 0.2098 - 0.02485 0.0007986 0.003828 0.02604 0.01052 0.2107 - 0.02492 0.0007613 0.003679 0.02547 0.01049 0.2115 - 0.02498 0.0007274 0.003541 0.02493 0.01045 0.2123 - 0.02511 0.0006687 0.003298 0.02398 0.01036 0.2137 - 0.02523 0.0006185 0.003085 0.02314 0.01026 0.215 - 0.02536 0.0005751 0.002898 0.02239 0.01015 0.2161 - 0.02549 0.0005372 0.002732 0.0217 0.01004 0.2172 - 0.02561 0.0005039 0.002583 0.02108 0.009917 0.2182 - 0.02574 0.0004744 0.00245 0.02052 0.009799 0.2191 - 0.02586 0.0004481 0.002329 0.02 0.009681 0.2199 - 0.02612 0.0004042 0.002126 0.0191 0.009455 0.2214 - 0.02637 0.0003678 0.001954 0.01832 0.009237 0.2227 - 0.02662 0.0003371 0.001808 0.01763 0.009029 0.2238 - 0.02687 0.0003111 0.001682 0.01702 0.008832 0.2249 - 0.02713 0.0002887 0.001573 0.01647 0.008647 0.2258 - 0.02738 0.0002694 0.001477 0.01598 0.008472 0.2266 - 0.02788 0.0002386 0.001324 0.01517 0.008164 0.2281 - 0.02839 0.0002141 0.0012 0.01448 0.007888 0.2293 - 0.02889 0.0001943 0.001099 0.01389 0.007641 0.2303 - 0.0294 0.000178 0.001015 0.01339 0.007421 0.2312 - 0.0299 0.0001645 0.0009448 0.01295 0.007224 0.232 - 0.03041 0.0001531 0.0008852 0.01256 0.007046 0.2326 - 0.03091 0.0001434 0.0008343 0.01222 0.006887 0.2332 - 0.03142 0.0001352 0.0007905 0.01192 0.006744 0.2338 - 0.03192 0.000128 0.0007526 0.01165 0.006614 0.2343 - 0.03293 0.0001169 0.0006931 0.01122 0.006401 0.235 - 0.03394 0.0001082 0.0006463 0.01087 0.006223 0.2357 - 0.03495 0.0001013 0.0006091 0.01058 0.006074 0.2362 - 0.03596 9.579e-05 0.0005791 0.01033 0.005949 0.2366 - 0.03798 8.814e-05 0.0005374 0.009985 0.005768 0.2372 - 0.04 8.28e-05 0.0005081 0.009731 0.005635 0.2377 - 0.04375 7.707e-05 0.0004765 0.009447 0.005484 0.2382 - 0.0475 7.371e-05 0.0004577 0.009271 0.005392 0.2385 - 0.05125 7.17e-05 0.0004464 0.009162 0.005335 0.2387 - 0.055 7.048e-05 0.0004395 0.009091 0.005299 0.2388 - 0.05875 6.973e-05 0.0004351 0.009045 0.005276 0.2389 - 0.0625 6.927e-05 0.0004324 0.009014 0.005262 0.2389 - 0.06625 6.898e-05 0.0004306 0.008992 0.005252 0.2389 - 0.07 6.881e-05 0.0004293 0.008976 0.005245 0.239 - 0.07363 6.87e-05 0.0004285 0.008964 0.005241 0.239 - 0.07725 6.863e-05 0.0004279 0.008953 0.005237 0.239 - 0.08088 6.858e-05 0.0004275 0.008944 0.005234 0.239 - 0.0845 6.855e-05 0.0004271 0.008936 0.005232 0.239 - 0.08813 6.853e-05 0.0004267 0.008928 0.00523 0.239 - 0.09175 6.852e-05 0.0004264 0.008921 0.005228 0.239 - 0.09538 6.851e-05 0.0004262 0.008914 0.005226 0.239 - 0.099 6.85e-05 0.0004259 0.008907 0.005224 0.239 - 0.1 6.85e-05 0.0004259 0.008907 0.005224 0.239 - -------------------------------------------------------------------------------- - z HO2 H2O2 N NH NH2 -------------------------------------------------------------------------------- - 0 -1.134e-17 1.121e-15 1.604e-15 -2.916e-15 -3.302e-15 - 0.001 -1.304e-15 1.054e-15 1.428e-15 -1.964e-16 -3.147e-15 - 0.00575 -7.513e-15 7.552e-16 8.996e-16 -2.93e-18 -2.549e-15 - 0.0105 -1.252e-14 4.963e-16 5.667e-16 -4.329e-20 -2.065e-15 - 0.01525 -1.678e-14 2.75e-16 3.57e-16 -2.587e-22 -1.673e-15 - 0.02 -2.045e-14 8.87e-17 2.248e-16 3.812e-22 -1.355e-15 - 0.02096 -2.115e-14 5.499e-17 2.009e-16 3.9e-22 -1.294e-15 - 0.02192 -2.013e-14 2.423e-16 1.795e-16 3.904e-22 -1.235e-15 - 0.0224 3.283e-14 7.443e-15 1.695e-16 3.903e-22 -1.207e-15 - 0.02288 2.314e-12 3.225e-13 1.6e-16 3.967e-22 -1.179e-15 - 0.02312 3.935e-11 5.518e-12 1.566e-16 1.043e-21 -1.165e-15 - 0.02336 8.558e-10 1.215e-10 1.717e-16 4.069e-20 -1.15e-15 - 0.02348 7.647e-09 1.107e-09 2.957e-16 9.427e-19 -1.139e-15 - 0.0236 8.443e-08 1.259e-08 1.407e-15 1.838e-17 -1.1e-15 - 0.02366 4.099e-07 6.404e-08 5.22e-15 1.474e-16 -9.998e-16 - 0.02369 1.173e-06 1.917e-07 1.265e-14 5.248e-16 -8.298e-16 - 0.02372 3.821e-06 6.536e-07 3.431e-14 1.879e-15 -3.84e-16 - 0.02374 7.569e-06 1.33e-06 6.063e-14 3.866e-15 1.108e-16 - 0.02375 1.591e-05 2.858e-06 1.117e-13 8.104e-15 1.003e-15 - 0.02376 2.392e-05 4.322e-06 1.553e-13 1.202e-14 1.718e-15 - 0.02377 3.677e-05 6.662e-06 2.191e-13 1.798e-14 2.716e-15 - 0.02378 5.725e-05 1.034e-05 3.123e-13 2.703e-14 4.101e-15 - 0.02378 7.195e-05 1.293e-05 3.751e-13 3.333e-14 4.997e-15 - 0.02378 9.076e-05 1.621e-05 4.523e-13 4.12e-14 6.064e-15 - 0.02379 0.0001146 2.032e-05 5.471e-13 5.102e-14 7.332e-15 - 0.02379 0.0001445 2.54e-05 6.634e-13 6.327e-14 8.835e-15 - 0.0238 0.0001813 3.16e-05 8.061e-13 7.855e-14 1.061e-14 - 0.0238 0.0002028 3.518e-05 8.9e-13 8.765e-14 1.163e-14 - 0.0238 0.0002264 3.91e-05 9.835e-13 9.788e-14 1.274e-14 - 0.0238 0.0002522 4.339e-05 1.088e-12 1.094e-13 1.394e-14 - 0.0238 0.0002802 4.804e-05 1.204e-12 1.223e-13 1.526e-14 - 0.02381 0.0003103 5.306e-05 1.334e-12 1.369e-13 1.669e-14 - 0.02381 0.0003424 5.844e-05 1.48e-12 1.533e-13 1.824e-14 - 0.02381 0.0003762 6.417e-05 1.642e-12 1.719e-13 1.993e-14 - 0.02381 0.0004116 7.023e-05 1.824e-12 1.929e-13 2.176e-14 - 0.02381 0.0004481 7.659e-05 2.029e-12 2.167e-13 2.376e-14 - 0.02381 0.0004852 8.323e-05 2.259e-12 2.438e-13 2.592e-14 - 0.02382 0.0005225 9.009e-05 2.519e-12 2.748e-13 2.826e-14 - 0.02382 0.0005593 9.715e-05 2.812e-12 3.103e-13 3.08e-14 - 0.02382 0.0005951 0.0001043 3.145e-12 3.511e-13 3.355e-14 - 0.02382 0.0006292 0.0001116 3.524e-12 3.982e-13 3.654e-14 - 0.02382 0.000661 0.0001189 3.956e-12 4.529e-13 3.977e-14 - 0.02383 0.00069 0.0001262 4.45e-12 5.167e-13 4.327e-14 - 0.02383 0.0007157 0.0001335 5.019e-12 5.913e-13 4.706e-14 - 0.02383 0.0007376 0.0001405 5.674e-12 6.79e-13 5.117e-14 - 0.02383 0.0007555 0.0001475 6.432e-12 7.825e-13 5.563e-14 - 0.02383 0.0007692 0.0001541 7.311e-12 9.05e-13 6.046e-14 - 0.02384 0.0007787 0.0001605 8.333e-12 1.051e-12 6.57e-14 - 0.02384 0.0007839 0.0001666 9.524e-12 1.224e-12 7.14e-14 - 0.02384 0.0007851 0.0001722 1.091e-11 1.43e-12 7.758e-14 - 0.02384 0.0007824 0.0001775 1.254e-11 1.677e-12 8.431e-14 - 0.02384 0.000767 0.0001865 1.657e-11 2.307e-12 9.937e-14 - 0.02385 0.0007398 0.0001938 2.235e-11 3.246e-12 1.181e-13 - 0.02385 0.0007051 0.0001989 3.03e-11 4.586e-12 1.405e-13 - 0.02386 0.0006662 0.0002015 4.117e-11 6.477e-12 1.675e-13 - 0.02386 0.000646 0.000202 4.816e-11 7.718e-12 1.834e-13 - 0.02386 0.0006256 0.0002018 5.634e-11 9.185e-12 2.009e-13 - 0.02386 0.0006052 0.0002011 6.587e-11 1.092e-11 2.204e-13 - 0.02386 0.0005851 0.0001998 7.695e-11 1.295e-11 2.42e-13 - 0.02387 0.0005463 0.0001957 1.041e-10 1.8e-11 2.919e-13 - 0.02387 0.0005098 0.0001899 1.397e-10 2.477e-11 3.536e-13 - 0.02388 0.000476 0.0001826 1.86e-10 3.373e-11 4.305e-13 - 0.02388 0.0004449 0.0001741 2.454e-10 4.541e-11 5.265e-13 - 0.02388 0.0004166 0.0001646 3.204e-10 6.045e-11 6.467e-13 - 0.02389 0.0004033 0.0001596 3.654e-10 6.958e-11 7.188e-13 - 0.02389 0.0003907 0.0001544 4.156e-10 7.987e-11 7.998e-13 - 0.02389 0.0003787 0.0001492 4.716e-10 9.144e-11 8.905e-13 - 0.02389 0.0003673 0.0001438 5.337e-10 1.044e-10 9.922e-13 - 0.02389 0.0003564 0.0001384 6.024e-10 1.188e-10 1.106e-12 - 0.0239 0.000346 0.0001329 6.783e-10 1.349e-10 1.233e-12 - 0.0239 0.0003361 0.0001275 7.616e-10 1.528e-10 1.375e-12 - 0.0239 0.0003267 0.000122 8.53e-10 1.725e-10 1.533e-12 - 0.0239 0.0003177 0.0001166 9.53e-10 1.943e-10 1.708e-12 - 0.0239 0.0003092 0.0001113 1.062e-09 2.182e-10 1.903e-12 - 0.02391 0.000301 0.000106 1.18e-09 2.445e-10 2.119e-12 - 0.02391 0.0002931 0.0001008 1.308e-09 2.732e-10 2.357e-12 - 0.02391 0.0002785 9.086e-05 1.594e-09 3.379e-10 2.902e-12 - 0.02392 0.000265 8.14e-05 1.922e-09 4.136e-10 3.554e-12 - 0.02392 0.0002526 7.254e-05 2.296e-09 5.013e-10 4.327e-12 - 0.02392 0.0002412 6.433e-05 2.718e-09 6.017e-10 5.232e-12 - 0.02393 0.0002305 5.679e-05 3.189e-09 7.154e-10 6.281e-12 - 0.02393 0.0002207 4.994e-05 3.712e-09 8.429e-10 7.482e-12 - 0.02394 0.0002114 4.379e-05 4.285e-09 9.846e-10 8.842e-12 - 0.02394 0.0002027 3.831e-05 4.91e-09 1.14e-09 1.037e-11 - 0.02394 0.0001946 3.347e-05 5.585e-09 1.31e-09 1.206e-11 - 0.02395 0.0001869 2.925e-05 6.308e-09 1.494e-09 1.391e-11 - 0.02395 0.0001796 2.559e-05 7.078e-09 1.691e-09 1.591e-11 - 0.02396 0.0001726 2.245e-05 7.892e-09 1.901e-09 1.807e-11 - 0.02396 0.000166 1.978e-05 8.745e-09 2.122e-09 2.036e-11 - 0.02396 0.0001597 1.752e-05 9.635e-09 2.354e-09 2.278e-11 - 0.02397 0.0001537 1.563e-05 1.056e-08 2.596e-09 2.53e-11 - 0.02397 0.0001478 1.406e-05 1.15e-08 2.846e-09 2.791e-11 - 0.02397 0.0001423 1.276e-05 1.247e-08 3.103e-09 3.059e-11 - 0.02398 0.0001369 1.169e-05 1.346e-08 3.365e-09 3.331e-11 - 0.02398 0.0001317 1.08e-05 1.445e-08 3.631e-09 3.606e-11 - 0.02399 0.0001268 1.007e-05 1.546e-08 3.901e-09 3.883e-11 - 0.02399 0.000122 9.469e-06 1.646e-08 4.171e-09 4.158e-11 - 0.02399 0.0001173 8.967e-06 1.745e-08 4.441e-09 4.43e-11 - 0.024 0.0001129 8.542e-06 1.843e-08 4.71e-09 4.699e-11 - 0.024 0.0001086 8.179e-06 1.94e-08 4.976e-09 4.961e-11 - 0.02401 0.0001005 7.593e-06 2.125e-08 5.493e-09 5.465e-11 - 0.02402 9.31e-05 7.11e-06 2.299e-08 5.989e-09 5.936e-11 - 0.02403 8.625e-05 6.691e-06 2.457e-08 6.455e-09 6.372e-11 - 0.02403 7.998e-05 6.314e-06 2.6e-08 6.888e-09 6.772e-11 - 0.02404 7.426e-05 5.967e-06 2.724e-08 7.285e-09 7.138e-11 - 0.02405 6.907e-05 5.647e-06 2.829e-08 7.644e-09 7.474e-11 - 0.02406 6.439e-05 5.35e-06 2.915e-08 7.965e-09 7.783e-11 - 0.02407 6.017e-05 5.076e-06 2.984e-08 8.249e-09 8.071e-11 - 0.02407 5.639e-05 4.823e-06 3.034e-08 8.497e-09 8.343e-11 - 0.02408 5.3e-05 4.59e-06 3.069e-08 8.711e-09 8.603e-11 - 0.0241 4.735e-05 4.176e-06 3.093e-08 9.042e-09 9.099e-11 - 0.02411 4.282e-05 3.82e-06 3.074e-08 9.271e-09 9.589e-11 - 0.02413 3.919e-05 3.511e-06 3.022e-08 9.416e-09 1.008e-10 - 0.02414 3.626e-05 3.241e-06 2.947e-08 9.492e-09 1.059e-10 - 0.02416 3.388e-05 3.005e-06 2.859e-08 9.514e-09 1.11e-10 - 0.02418 3.193e-05 2.797e-06 2.763e-08 9.496e-09 1.162e-10 - 0.02419 3.03e-05 2.613e-06 2.665e-08 9.445e-09 1.214e-10 - 0.02422 2.778e-05 2.306e-06 2.469e-08 9.275e-09 1.318e-10 - 0.02425 2.584e-05 2.058e-06 2.287e-08 9.055e-09 1.418e-10 - 0.02429 2.427e-05 1.857e-06 2.124e-08 8.811e-09 1.513e-10 - 0.02432 2.296e-05 1.69e-06 1.98e-08 8.556e-09 1.602e-10 - 0.02435 2.182e-05 1.552e-06 1.854e-08 8.301e-09 1.685e-10 - 0.02438 2.082e-05 1.435e-06 1.744e-08 8.05e-09 1.762e-10 - 0.02441 1.993e-05 1.336e-06 1.648e-08 7.808e-09 1.833e-10 - 0.02444 1.913e-05 1.251e-06 1.564e-08 7.574e-09 1.899e-10 - 0.02448 1.84e-05 1.178e-06 1.49e-08 7.351e-09 1.959e-10 - 0.02454 1.713e-05 1.059e-06 1.37e-08 6.937e-09 2.063e-10 - 0.0246 1.605e-05 9.646e-07 1.275e-08 6.56e-09 2.153e-10 - 0.02467 1.51e-05 8.887e-07 1.202e-08 6.217e-09 2.23e-10 - 0.02473 1.427e-05 8.263e-07 1.144e-08 5.904e-09 2.296e-10 - 0.02479 1.353e-05 7.742e-07 1.098e-08 5.619e-09 2.354e-10 - 0.02485 1.287e-05 7.301e-07 1.063e-08 5.36e-09 2.404e-10 - 0.02492 1.227e-05 6.922e-07 1.036e-08 5.122e-09 2.448e-10 - 0.02498 1.174e-05 6.596e-07 1.015e-08 4.905e-09 2.487e-10 - 0.02511 1.082e-05 6.067e-07 9.888e-09 4.528e-09 2.55e-10 - 0.02523 1.005e-05 5.646e-07 9.76e-09 4.207e-09 2.601e-10 - 0.02536 9.386e-06 5.303e-07 9.727e-09 3.931e-09 2.645e-10 - 0.02549 8.81e-06 5.017e-07 9.761e-09 3.693e-09 2.682e-10 - 0.02561 8.307e-06 4.776e-07 9.839e-09 3.487e-09 2.716e-10 - 0.02574 7.863e-06 4.569e-07 9.949e-09 3.307e-09 2.748e-10 - 0.02586 7.471e-06 4.39e-07 1.008e-08 3.151e-09 2.778e-10 - 0.02612 6.822e-06 4.103e-07 1.035e-08 2.898e-09 2.834e-10 - 0.02637 6.288e-06 3.873e-07 1.064e-08 2.698e-09 2.891e-10 - 0.02662 5.842e-06 3.684e-07 1.092e-08 2.539e-09 2.951e-10 - 0.02687 5.465e-06 3.526e-07 1.119e-08 2.41e-09 3.013e-10 - 0.02713 5.142e-06 3.392e-07 1.143e-08 2.306e-09 3.079e-10 - 0.02738 4.864e-06 3.277e-07 1.166e-08 2.221e-09 3.149e-10 - 0.02788 4.424e-06 3.095e-07 1.202e-08 2.097e-09 3.29e-10 - 0.02839 4.076e-06 2.952e-07 1.232e-08 2.008e-09 3.438e-10 - 0.02889 3.794e-06 2.836e-07 1.255e-08 1.944e-09 3.591e-10 - 0.0294 3.563e-06 2.74e-07 1.273e-08 1.897e-09 3.745e-10 - 0.0299 3.37e-06 2.659e-07 1.287e-08 1.862e-09 3.899e-10 - 0.03041 3.207e-06 2.591e-07 1.298e-08 1.835e-09 4.051e-10 - 0.03091 3.068e-06 2.532e-07 1.306e-08 1.815e-09 4.199e-10 - 0.03142 2.949e-06 2.481e-07 1.312e-08 1.799e-09 4.342e-10 - 0.03192 2.846e-06 2.437e-07 1.317e-08 1.787e-09 4.481e-10 - 0.03293 2.684e-06 2.368e-07 1.322e-08 1.77e-09 4.731e-10 - 0.03394 2.556e-06 2.312e-07 1.325e-08 1.76e-09 4.961e-10 - 0.03495 2.454e-06 2.267e-07 1.326e-08 1.754e-09 5.17e-10 - 0.03596 2.372e-06 2.23e-07 1.327e-08 1.751e-09 5.361e-10 - 0.03798 2.256e-06 2.178e-07 1.328e-08 1.753e-09 5.678e-10 - 0.04 2.173e-06 2.14e-07 1.33e-08 1.761e-09 5.946e-10 - 0.04375 2.084e-06 2.099e-07 1.338e-08 1.785e-09 6.334e-10 - 0.0475 2.03e-06 2.073e-07 1.349e-08 1.817e-09 6.652e-10 - 0.05125 1.997e-06 2.057e-07 1.363e-08 1.852e-09 6.926e-10 - 0.055 1.976e-06 2.047e-07 1.378e-08 1.891e-09 7.172e-10 - 0.05875 1.963e-06 2.041e-07 1.395e-08 1.932e-09 7.399e-10 - 0.0625 1.954e-06 2.036e-07 1.412e-08 1.973e-09 7.616e-10 - 0.06625 1.948e-06 2.033e-07 1.431e-08 2.016e-09 7.825e-10 - 0.07 1.944e-06 2.031e-07 1.449e-08 2.059e-09 8.03e-10 - 0.07363 1.941e-06 2.029e-07 1.467e-08 2.101e-09 8.225e-10 - 0.07725 1.939e-06 2.028e-07 1.485e-08 2.143e-09 8.418e-10 - 0.08088 1.937e-06 2.026e-07 1.502e-08 2.185e-09 8.609e-10 - 0.0845 1.935e-06 2.025e-07 1.52e-08 2.227e-09 8.799e-10 - 0.08813 1.933e-06 2.024e-07 1.538e-08 2.268e-09 8.989e-10 - 0.09175 1.932e-06 2.023e-07 1.556e-08 2.31e-09 9.177e-10 - 0.09538 1.931e-06 2.022e-07 1.573e-08 2.352e-09 9.365e-10 - 0.099 1.929e-06 2.021e-07 1.591e-08 2.392e-09 9.548e-10 - 0.1 1.929e-06 2.021e-07 1.591e-08 2.392e-09 9.548e-10 - -------------------------------------------------------------------------------- - z NH3 NNH NO NO2 N2O -------------------------------------------------------------------------------- - 0 7.008e-16 -5.647e-31 -3.656e-15 -1.401e-15 2.041e-16 - 0.001 5.358e-16 -6.157e-29 -8.725e-15 -1.401e-15 2.041e-16 - 0.00575 -9.941e-17 -5.108e-29 -7.98e-15 -1.401e-15 2.041e-16 - 0.0105 -6.14e-16 -4.129e-29 -7.272e-15 -1.401e-15 2.041e-16 - 0.01525 -1.031e-15 -3.514e-29 -6.823e-15 -1.401e-15 2.041e-16 - 0.02 -1.369e-15 -3.018e-29 -6.539e-15 -1.401e-15 2.041e-16 - 0.02096 -1.434e-15 -2.917e-29 -6.488e-15 -1.401e-15 2.041e-16 - 0.02192 -1.496e-15 -2.591e-29 -6.442e-15 -1.401e-15 2.041e-16 - 0.0224 -1.527e-15 2.561e-29 -6.42e-15 -1.401e-15 2.041e-16 - 0.02288 -1.556e-15 1.666e-27 -6.398e-15 -1.401e-15 2.041e-16 - 0.02312 -1.571e-15 3.811e-26 -6.347e-15 -1.393e-15 2.042e-16 - 0.02336 -1.585e-15 1.929e-24 -5.422e-15 -1.192e-15 2.047e-16 - 0.02348 -1.592e-15 5.382e-23 2.386e-15 8.026e-16 2.102e-16 - 0.0236 -1.589e-15 1.325e-21 9.368e-14 2.777e-14 2.924e-16 - 0.02366 -1.552e-15 1.37e-20 5.052e-13 1.674e-13 7.633e-16 - 0.02369 -1.457e-15 6.013e-20 1.535e-12 5.616e-13 2.228e-15 - 0.02372 -1.125e-15 2.772e-19 5.301e-12 2.165e-12 8.755e-15 - 0.02374 -6.52e-16 7.457e-19 1.094e-11 4.766e-12 2.044e-14 - 0.02375 3.932e-16 2.34e-18 2.401e-11 1.119e-11 5.2e-14 - 0.02376 1.387e-15 5.143e-18 3.704e-11 1.78e-11 8.78e-14 - 0.02377 2.966e-15 1.27e-17 5.861e-11 2.899e-11 1.535e-13 - 0.02378 5.462e-15 3.615e-17 9.424e-11 4.755e-11 2.731e-13 - 0.02378 7.25e-15 6.752e-17 1.209e-10 6.116e-11 3.696e-13 - 0.02378 9.542e-15 1.284e-16 1.562e-10 7.887e-11 5.051e-13 - 0.02379 1.247e-14 2.496e-16 2.031e-10 1.016e-10 6.944e-13 - 0.02379 1.62e-14 4.957e-16 2.65e-10 1.304e-10 9.578e-13 - 0.0238 2.093e-14 1.002e-15 3.47e-10 1.661e-10 1.323e-12 - 0.0238 2.377e-14 1.447e-15 3.981e-10 1.868e-10 1.558e-12 - 0.0238 2.698e-14 2.091e-15 4.574e-10 2.097e-10 1.838e-12 - 0.0238 3.06e-14 3.03e-15 5.261e-10 2.347e-10 2.17e-12 - 0.0238 3.468e-14 4.4e-15 6.058e-10 2.617e-10 2.564e-12 - 0.02381 3.928e-14 6.401e-15 6.98e-10 2.906e-10 3.03e-12 - 0.02381 4.443e-14 9.328e-15 8.046e-10 3.213e-10 3.579e-12 - 0.02381 5.022e-14 1.361e-14 9.277e-10 3.533e-10 4.227e-12 - 0.02381 5.669e-14 1.988e-14 1.07e-09 3.863e-10 4.988e-12 - 0.02381 6.391e-14 2.905e-14 1.233e-09 4.198e-10 5.88e-12 - 0.02381 7.197e-14 4.243e-14 1.421e-09 4.532e-10 6.925e-12 - 0.02382 8.093e-14 6.194e-14 1.636e-09 4.857e-10 8.145e-12 - 0.02382 9.087e-14 9.03e-14 1.882e-09 5.165e-10 9.566e-12 - 0.02382 1.019e-13 1.314e-13 2.162e-09 5.451e-10 1.122e-11 - 0.02382 1.141e-13 1.907e-13 2.481e-09 5.704e-10 1.313e-11 - 0.02382 1.275e-13 2.757e-13 2.842e-09 5.92e-10 1.535e-11 - 0.02383 1.424e-13 3.971e-13 3.25e-09 6.09e-10 1.791e-11 - 0.02383 1.587e-13 5.693e-13 3.71e-09 6.212e-10 2.085e-11 - 0.02383 1.766e-13 8.116e-13 4.225e-09 6.282e-10 2.423e-11 - 0.02383 1.961e-13 1.15e-12 4.802e-09 6.299e-10 2.81e-11 - 0.02383 2.176e-13 1.618e-12 5.445e-09 6.264e-10 3.253e-11 - 0.02384 2.41e-13 2.261e-12 6.16e-09 6.181e-10 3.758e-11 - 0.02384 2.665e-13 3.135e-12 6.953e-09 6.054e-10 4.332e-11 - 0.02384 2.942e-13 4.31e-12 7.829e-09 5.888e-10 4.985e-11 - 0.02384 3.244e-13 5.876e-12 8.796e-09 5.692e-10 5.724e-11 - 0.02384 3.917e-13 1.059e-11 1.099e-08 5.232e-10 7.471e-11 - 0.02385 4.739e-13 1.889e-11 1.374e-08 4.712e-10 9.77e-11 - 0.02385 5.698e-13 3.236e-11 1.702e-08 4.201e-10 1.265e-10 - 0.02386 6.81e-13 5.328e-11 2.089e-08 3.734e-10 1.622e-10 - 0.02386 7.439e-13 6.749e-11 2.311e-08 3.522e-10 1.836e-10 - 0.02386 8.116e-13 8.469e-11 2.554e-08 3.327e-10 2.074e-10 - 0.02386 8.847e-13 1.053e-10 2.817e-08 3.15e-10 2.34e-10 - 0.02386 9.633e-13 1.299e-10 3.103e-08 2.989e-10 2.637e-10 - 0.02387 1.136e-12 1.923e-10 3.743e-08 2.717e-10 3.324e-10 - 0.02387 1.335e-12 2.763e-10 4.487e-08 2.499e-10 4.16e-10 - 0.02388 1.561e-12 3.862e-10 5.35e-08 2.326e-10 5.172e-10 - 0.02388 1.818e-12 5.264e-10 6.347e-08 2.191e-10 6.392e-10 - 0.02388 2.11e-12 7.014e-10 7.494e-08 2.088e-10 7.856e-10 - 0.02389 2.272e-12 8.038e-10 8.136e-08 2.047e-10 8.702e-10 - 0.02389 2.444e-12 9.166e-10 8.826e-08 2.013e-10 9.631e-10 - 0.02389 2.627e-12 1.04e-09 9.566e-08 1.984e-10 1.065e-09 - 0.02389 2.822e-12 1.176e-09 1.036e-07 1.962e-10 1.176e-09 - 0.02389 3.029e-12 1.323e-09 1.121e-07 1.945e-10 1.298e-09 - 0.0239 3.248e-12 1.483e-09 1.212e-07 1.932e-10 1.431e-09 - 0.0239 3.48e-12 1.656e-09 1.309e-07 1.925e-10 1.576e-09 - 0.0239 3.726e-12 1.842e-09 1.412e-07 1.922e-10 1.734e-09 - 0.0239 3.986e-12 2.042e-09 1.522e-07 1.923e-10 1.905e-09 - 0.0239 4.261e-12 2.256e-09 1.64e-07 1.928e-10 2.092e-09 - 0.02391 4.551e-12 2.485e-09 1.765e-07 1.936e-10 2.294e-09 - 0.02391 4.856e-12 2.728e-09 1.898e-07 1.949e-10 2.513e-09 - 0.02391 5.511e-12 3.26e-09 2.187e-07 1.984e-10 3e-09 - 0.02392 6.229e-12 3.855e-09 2.51e-07 2.031e-10 3.563e-09 - 0.02392 7.014e-12 4.514e-09 2.871e-07 2.091e-10 4.21e-09 - 0.02392 7.868e-12 5.239e-09 3.27e-07 2.162e-10 4.948e-09 - 0.02393 8.79e-12 6.031e-09 3.713e-07 2.246e-10 5.786e-09 - 0.02393 9.781e-12 6.888e-09 4.2e-07 2.34e-10 6.732e-09 - 0.02394 1.084e-11 7.811e-09 4.735e-07 2.447e-10 7.794e-09 - 0.02394 1.196e-11 8.797e-09 5.319e-07 2.565e-10 8.977e-09 - 0.02394 1.314e-11 9.846e-09 5.956e-07 2.694e-10 1.029e-08 - 0.02395 1.438e-11 1.095e-08 6.646e-07 2.834e-10 1.173e-08 - 0.02395 1.567e-11 1.212e-08 7.393e-07 2.984e-10 1.332e-08 - 0.02396 1.699e-11 1.333e-08 8.196e-07 3.146e-10 1.504e-08 - 0.02396 1.835e-11 1.459e-08 9.058e-07 3.318e-10 1.69e-08 - 0.02396 1.974e-11 1.59e-08 9.98e-07 3.5e-10 1.89e-08 - 0.02397 2.113e-11 1.724e-08 1.096e-06 3.691e-10 2.104e-08 - 0.02397 2.253e-11 1.861e-08 1.2e-06 3.892e-10 2.331e-08 - 0.02397 2.392e-11 2.001e-08 1.31e-06 4.102e-10 2.571e-08 - 0.02398 2.53e-11 2.143e-08 1.426e-06 4.32e-10 2.823e-08 - 0.02398 2.664e-11 2.286e-08 1.548e-06 4.546e-10 3.085e-08 - 0.02399 2.795e-11 2.429e-08 1.676e-06 4.78e-10 3.358e-08 - 0.02399 2.922e-11 2.573e-08 1.81e-06 5.021e-10 3.639e-08 - 0.02399 3.043e-11 2.716e-08 1.948e-06 5.268e-10 3.928e-08 - 0.024 3.159e-11 2.858e-08 2.093e-06 5.522e-10 4.223e-08 - 0.024 3.268e-11 2.998e-08 2.242e-06 5.781e-10 4.523e-08 - 0.02401 3.466e-11 3.271e-08 2.554e-06 6.311e-10 5.13e-08 - 0.02402 3.636e-11 3.531e-08 2.882e-06 6.855e-10 5.74e-08 - 0.02403 3.781e-11 3.777e-08 3.225e-06 7.41e-10 6.341e-08 - 0.02403 3.9e-11 4.005e-08 3.58e-06 7.973e-10 6.926e-08 - 0.02404 3.998e-11 4.215e-08 3.946e-06 8.542e-10 7.487e-08 - 0.02405 4.079e-11 4.405e-08 4.32e-06 9.115e-10 8.019e-08 - 0.02406 4.145e-11 4.575e-08 4.7e-06 9.691e-10 8.518e-08 - 0.02407 4.201e-11 4.726e-08 5.084e-06 1.027e-09 8.982e-08 - 0.02407 4.251e-11 4.858e-08 5.471e-06 1.084e-09 9.409e-08 - 0.02408 4.298e-11 4.972e-08 5.86e-06 1.142e-09 9.799e-08 - 0.0241 4.392e-11 5.15e-08 6.633e-06 1.256e-09 1.047e-07 - 0.02411 4.503e-11 5.271e-08 7.398e-06 1.368e-09 1.102e-07 - 0.02413 4.64e-11 5.348e-08 8.148e-06 1.478e-09 1.146e-07 - 0.02414 4.805e-11 5.388e-08 8.88e-06 1.585e-09 1.183e-07 - 0.02416 5e-11 5.4e-08 9.59e-06 1.689e-09 1.213e-07 - 0.02418 5.221e-11 5.391e-08 1.028e-05 1.79e-09 1.237e-07 - 0.02419 5.465e-11 5.366e-08 1.094e-05 1.887e-09 1.257e-07 - 0.02422 6.009e-11 5.283e-08 1.219e-05 2.069e-09 1.287e-07 - 0.02425 6.598e-11 5.178e-08 1.335e-05 2.237e-09 1.309e-07 - 0.02429 7.209e-11 5.062e-08 1.444e-05 2.393e-09 1.326e-07 - 0.02432 7.827e-11 4.943e-08 1.546e-05 2.537e-09 1.339e-07 - 0.02435 8.443e-11 4.825e-08 1.641e-05 2.671e-09 1.351e-07 - 0.02438 9.048e-11 4.709e-08 1.731e-05 2.797e-09 1.36e-07 - 0.02441 9.64e-11 4.596e-08 1.815e-05 2.916e-09 1.368e-07 - 0.02444 1.021e-10 4.488e-08 1.895e-05 3.028e-09 1.376e-07 - 0.02448 1.077e-10 4.383e-08 1.971e-05 3.135e-09 1.383e-07 - 0.02454 1.182e-10 4.189e-08 2.11e-05 3.333e-09 1.395e-07 - 0.0246 1.28e-10 4.009e-08 2.238e-05 3.518e-09 1.406e-07 - 0.02467 1.373e-10 3.842e-08 2.356e-05 3.693e-09 1.416e-07 - 0.02473 1.461e-10 3.688e-08 2.466e-05 3.86e-09 1.426e-07 - 0.02479 1.544e-10 3.546e-08 2.57e-05 4.021e-09 1.436e-07 - 0.02485 1.623e-10 3.413e-08 2.668e-05 4.178e-09 1.445e-07 - 0.02492 1.699e-10 3.29e-08 2.761e-05 4.331e-09 1.454e-07 - 0.02498 1.771e-10 3.176e-08 2.85e-05 4.481e-09 1.462e-07 - 0.02511 1.904e-10 2.971e-08 3.015e-05 4.774e-09 1.479e-07 - 0.02523 2.028e-10 2.789e-08 3.17e-05 5.063e-09 1.496e-07 - 0.02536 2.147e-10 2.627e-08 3.318e-05 5.35e-09 1.513e-07 - 0.02549 2.261e-10 2.483e-08 3.459e-05 5.639e-09 1.529e-07 - 0.02561 2.371e-10 2.353e-08 3.595e-05 5.928e-09 1.546e-07 - 0.02574 2.478e-10 2.235e-08 3.727e-05 6.219e-09 1.562e-07 - 0.02586 2.584e-10 2.129e-08 3.856e-05 6.512e-09 1.579e-07 - 0.02612 2.787e-10 1.947e-08 4.103e-05 7.099e-09 1.611e-07 - 0.02637 2.99e-10 1.792e-08 4.342e-05 7.697e-09 1.642e-07 - 0.02662 3.195e-10 1.66e-08 4.574e-05 8.305e-09 1.674e-07 - 0.02687 3.404e-10 1.545e-08 4.801e-05 8.921e-09 1.704e-07 - 0.02713 3.617e-10 1.445e-08 5.023e-05 9.544e-09 1.735e-07 - 0.02738 3.835e-10 1.357e-08 5.241e-05 1.017e-08 1.764e-07 - 0.02788 4.268e-10 1.215e-08 5.663e-05 1.142e-08 1.818e-07 - 0.02839 4.715e-10 1.1e-08 6.072e-05 1.267e-08 1.87e-07 - 0.02889 5.176e-10 1.006e-08 6.469e-05 1.393e-08 1.917e-07 - 0.0294 5.644e-10 9.278e-09 6.855e-05 1.518e-08 1.962e-07 - 0.0299 6.117e-10 8.619e-09 7.231e-05 1.641e-08 2.002e-07 - 0.03041 6.589e-10 8.06e-09 7.598e-05 1.763e-08 2.04e-07 - 0.03091 7.058e-10 7.582e-09 7.956e-05 1.883e-08 2.074e-07 - 0.03142 7.521e-10 7.17e-09 8.306e-05 2.001e-08 2.105e-07 - 0.03192 7.974e-10 6.813e-09 8.65e-05 2.116e-08 2.133e-07 - 0.03293 8.81e-10 6.252e-09 9.311e-05 2.337e-08 2.179e-07 - 0.03394 9.598e-10 5.81e-09 9.952e-05 2.549e-08 2.218e-07 - 0.03495 1.033e-09 5.458e-09 0.0001057 2.753e-08 2.25e-07 - 0.03596 1.101e-09 5.175e-09 0.0001118 2.95e-08 2.276e-07 - 0.03798 1.215e-09 4.78e-09 0.0001235 3.318e-08 2.313e-07 - 0.04 1.312e-09 4.503e-09 0.0001348 3.669e-08 2.339e-07 - 0.04375 1.446e-09 4.205e-09 0.000155 4.278e-08 2.367e-07 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-------------------------------------------------------------------------------- - z HNO N2 -------------------------------------------------------------------------------- - 0 5.185e-15 0.7451 - 0.001 5.184e-15 0.7451 - 0.00575 5.184e-15 0.7451 - 0.0105 5.184e-15 0.7451 - 0.01525 5.183e-15 0.7451 - 0.02 5.183e-15 0.7451 - 0.02096 5.183e-15 0.7451 - 0.02192 5.183e-15 0.7451 - 0.0224 5.183e-15 0.7451 - 0.02288 5.183e-15 0.7451 - 0.02312 5.183e-15 0.7451 - 0.02336 5.19e-15 0.7451 - 0.02348 5.245e-15 0.7451 - 0.0236 5.893e-15 0.7452 - 0.02366 8.808e-15 0.7452 - 0.02369 1.607e-14 0.7453 - 0.02372 4.252e-14 0.7454 - 0.02374 8.183e-14 0.7455 - 0.02375 1.722e-13 0.7456 - 0.02376 2.613e-13 0.7457 - 0.02377 4.071e-13 0.7458 - 0.02378 6.448e-13 0.7459 - 0.02378 8.197e-13 0.7459 - 0.02378 1.049e-12 0.746 - 0.02379 1.347e-12 0.746 - 0.02379 1.735e-12 0.7461 - 0.0238 2.238e-12 0.7461 - 0.0238 2.546e-12 0.7461 - 0.0238 2.897e-12 0.7461 - 0.0238 3.299e-12 0.7462 - 0.0238 3.757e-12 0.7462 - 0.02381 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4.108e-09 0.7451 - 0.02687 4.128e-09 0.7451 - 0.02713 4.151e-09 0.7451 - 0.02738 4.178e-09 0.7451 - 0.02788 4.243e-09 0.7451 - 0.02839 4.312e-09 0.7451 - 0.02889 4.385e-09 0.7451 - 0.0294 4.46e-09 0.7451 - 0.0299 4.537e-09 0.7451 - 0.03041 4.614e-09 0.7451 - 0.03091 4.692e-09 0.7451 - 0.03142 4.77e-09 0.7451 - 0.03192 4.85e-09 0.7451 - 0.03293 5.012e-09 0.7451 - 0.03394 5.174e-09 0.7451 - 0.03495 5.337e-09 0.7451 - 0.03596 5.5e-09 0.7451 - 0.03798 5.837e-09 0.745 - 0.04 6.176e-09 0.745 - 0.04375 6.825e-09 0.745 - 0.0475 7.482e-09 0.745 - 0.05125 8.148e-09 0.745 - 0.055 8.821e-09 0.745 - 0.05875 9.499e-09 0.745 - 0.0625 1.018e-08 0.745 - 0.06625 1.086e-08 0.745 - 0.07 1.155e-08 0.745 - 0.07363 1.221e-08 0.745 - 0.07725 1.287e-08 0.745 - 0.08088 1.353e-08 0.7449 - 0.0845 1.419e-08 0.7449 - 0.08813 1.485e-08 0.7449 - 0.09175 1.55e-08 0.7449 - 0.09538 1.615e-08 0.7449 - 0.099 1.679e-08 0.7449 - 0.1 1.679e-08 0.7449 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -solution saved to freeflame1.csv -flamespeed = 2.33962291238 m/s - -Statistics: - - Grid Functions Time Jacobians Time - 10 520 0.3000 30 0.7700 - 15 100 0.0700 6 0.2700 - 20 35 0.0500 4 0.2200 - 22 17 0.0200 3 0.1600 - 23 14 0.0200 2 0.1200 - 24 14 0.0200 2 0.1200 - 24 2647 4.1600 111 7.0500 - 39 321 0.8200 16 1.8700 - 48 260 0.7600 14 2.0500 - 54 183 0.5700 14 2.3900 - 64 17 0.0700 3 0.6400 - 74 21 0.1100 2 0.5000 - 86 18 0.1300 2 0.5900 - 100 14 0.0800 2 0.7200 - 117 10 0.0600 1 0.4500 - 141 8 0.0800 1 0.5700 - 173 6 0.0700 1 0.7500 - 181 4 0.0500 1 0.7900 diff --git a/samples/python/flames/free_h2_air/runtest b/samples/python/flames/free_h2_air/runtest deleted file mode 100755 index 16af6a24e..000000000 --- a/samples/python/flames/free_h2_air/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt freeflame1.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=free_h2_air.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 freeflame1_blessed_0.csv freeflame1.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/flames/npflame1/cleanup b/samples/python/flames/npflame1/cleanup deleted file mode 100755 index ba1c6c2c2..000000000 --- a/samples/python/flames/npflame1/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* npflame1.csv diff --git a/samples/python/flames/npflame1/npflame1.py b/samples/python/flames/npflame1/npflame1.py deleted file mode 100644 index 051a3fc7a..000000000 --- a/samples/python/flames/npflame1/npflame1.py +++ /dev/null @@ -1,121 +0,0 @@ -# NPFLAME1 - A nonpremixed counterflow flame. -# -# This script computes an atmospheric-pressure ethane/air -# counterflow flame using GRI-Mech 3.0. -# Run time on a Mac G4: ~ 5 minutes -# -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.CounterFlame import CounterFlame -from Cantera.num import array - -################################################################## -# parameter values -# -# These are grouped here to simplify changing flame conditions - -p = OneAtm # pressure -tin_f = 300.0 # fuel inlet temperature -tin_o = 300.0 # oxidizer inlet temperature -mdot_o = 0.72 # kg/m^2/s -mdot_f = 0.24 # kg/m^2/s - -comp_o = 'O2:0.21, N2:0.78, AR:0.01'; # air composition -comp_f = 'C2H6:1'; # fuel composition - -# distance between inlets is 2 cm; start with an evenly-spaced 6-point -# grid -initial_grid = 0.02*array([0.0, 0.2, 0.4, 0.6, 0.8, 1.0],'d') - - -tol_ss = [1.0e-5, 1.0e-9] # [rtol, atol] for steady-state - # problem -tol_ts = [1.0e-3, 1.0e-9] # [rtol, atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, -# and transport properties -# - -# Here we use GRI-Mech 3.0 with mixture-averaged transport -# properties. To use your own mechanism, use function -# IdealGasMix('mech.cti') to read a mechanism in Cantera format. If -# you need to convert from Chemkin format, use the ck2cti utility -# program first. -gas = GRI30('Mix') -gas.setPressure(p) - -# create an object representing the counterflow flame configuration, -# which consists of a fuel inlet on the left, the flow in the middle, -# and the oxidizer inlet on the right. Class CounterFlame creates this -# configuration. - -f = CounterFlame(gas = gas, grid = initial_grid) - -# Set the state of the two inlets - -f.fuel_inlet.set(massflux = mdot_f, - mole_fractions = comp_f, - temperature = tin_f) - -f.oxidizer_inlet.set(massflux = mdot_o, - mole_fractions = comp_o, - temperature = tin_o) - -# set the error tolerances -f.set(tol = tol_ss, tol_time = tol_ts) - -# construct the initial solution estimate. To do so, it is necessary -# to specify the fuel species. If a fuel mixture is being used, -# specify a representative species here for the purpose of -# constructing an initial guess. -f.init(fuel = 'C2H6') - -# show the starting estimate -f.showSolution() - -# First disable the energy equation and solve the problem without -# refining the grid -f.set(energy = 'off') -f.solve(loglevel, 0) - -# Now specify grid refinement criteria, turn on the energy equation, -# and solve the problem again. The ratio parameter controls the -# maximum size ratio between adjacent cells; slope and curve should be -# between 0 and 1 and control adding points in regions of high -# gradients and high curvature, respectively. If prune > 0, points -# will be removed if the relative slope and curvature for all -# components fall below the prune level. Set prune < min(slope, -# curve), or to zero to disable removing grid points. -f.setRefineCriteria(ratio = 200.0, slope = 0.1, curve = 0.2, prune = 0.02) -f.set(energy = 'on') -f.solve(1) - -# Save the solution -f.save('npflame1.xml') - -# write the velocity, temperature, and mole fractions to a CSV file -z = f.flame.grid() -T = f.T() -u = f.u() -V = f.V() -fcsv = open('npflame1.csv','w') -writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)'] - + list(gas.speciesNames())) -for n in range(f.flame.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n]]+list(gas.moleFractions())) -fcsv.close() - -print 'solution saved to npflame1.csv' - -f.showSolution() -f.showStats(0) diff --git a/samples/python/flames/npflame1/npflame1_blessed_0.csv b/samples/python/flames/npflame1/npflame1_blessed_0.csv deleted file mode 100644 index 94b6d1784..000000000 --- a/samples/python/flames/npflame1/npflame1_blessed_0.csv +++ /dev/null @@ -1,177 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), H2, 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1.69315097046e-54, 4.19439689002e-31, 3.30167324866e-48, 4.13731451793e-33, 1.19821980352e-41, 6.88161520924e-32, 2.78017947637e-42, 1.08017447322e-29, 4.43185424945e-32, 1.53285914818e-27, 9.57507581173e-31, 3.21254784158e-21, 3.02281063768e-21, 4.08042171937e-33, 2.5288710421e-14, 3.8437617799e-15, 1.24397305505e-17, 5.50506286665e-19, 3.36978567186e-42, 4.29908055543e-20, 4.89029840738e-24, -1.04358793383e-48, 1.10226651722e-23, 9.17262617128e-23, 1.21386542031e-20, 1.01938295663e-24, 0.779999992071, 0.00999999990551, 1.17866632792e-36, 2.67285635774e-34, 1.60623785631e-43, 8.64021789356e-32, -0.016, -0.553491027574, 14.583482418, 300.000000034, 6.49829191493e-10, 6.11068085034e-26, 1.58633991568e-15, 0.209999999868, 4.39356636968e-15, 4.12748857804e-12, 9.14737893102e-17, 1.95375324668e-16, -5.01356738181e-40, 2.77500321316e-52, -8.88368877736e-38, -4.28922815279e-45, 4.20103349558e-31, 6.14229759548e-27, 1.10700093086e-14, 1.58454996285e-14, 4.30219260305e-40, 2.3062747263e-26, 1.23270004916e-44, 3.00051020946e-41, 4.40563798273e-30, 7.00948092779e-58, 6.21000671342e-33, 1.31761859509e-51, 5.90400412163e-35, 6.94230612986e-44, 1.19411013794e-33, 9.32052793024e-46, 1.29164890849e-31, 5.29951396115e-34, 1.57117043675e-29, 9.04569106919e-34, 9.43594918817e-23, 5.90399084852e-23, 7.39918579987e-36, 4.59201052726e-16, 5.92119382948e-17, 1.72315836225e-19, 1.00313588557e-20, 1.28905322485e-45, 5.88106654019e-22, 6.62828957173e-26, -5.42503661208e-52, 1.53369884529e-25, 1.27628354319e-24, 1.68897808641e-22, 1.42509629952e-26, 0.779999999484, 0.0099999999938, 1.20351158376e-38, 2.71677317573e-36, 5.55456838929e-47, 1.02361724075e-33, -0.018, -0.59724147443, 7.29174120845, 300.000000001, 4.00286003888e-11, 9.71457582814e-29, 4.20360335034e-17, 0.209999999992, 1.14245399517e-16, 7.70166254759e-14, 1.55656178511e-18, 3.30094255377e-18, -9.87823799852e-42, 1.83505966546e-55, 2.80616539406e-39, 2.85633656846e-47, 7.7651394022e-33, 1.13106857255e-28, 1.88198657967e-16, 2.05860235176e-16, 1.43830762518e-43, 2.9695833803e-28, 4.04875697656e-48, 1.55268497331e-44, 5.56380158003e-32, 2.50547819661e-61, 8.53637201364e-35, 4.53920194701e-55, 7.82176419498e-37, 8.82180069439e-46, 1.82173511248e-35, 2.69336663423e-49, 1.43350945631e-33, 5.88155444242e-36, 1.57170270722e-31, 6.40627798177e-37, 2.57787390966e-24, 1.07125548469e-24, 1.17630140302e-38, 7.7449385858e-18, 8.46940741635e-19, 2.21588322594e-21, 1.69786650639e-22, 4.23607462901e-49, 7.46852391536e-24, 8.33986437274e-28, 3.31261946607e-55, 1.98109060268e-27, 1.64858527554e-26, 2.18166599337e-24, 1.84954702674e-28, 0.779999999968, 0.00999999999962, 1.1403053563e-40, 2.56235988082e-38, 1.63693057234e-50, 1.12551191878e-35, -0.02, -0.611824956824, 0.0, 300.0, 2.41275599055e-12, 8.88277621887e-30, 1.08871788686e-18, 0.21, 2.90338796743e-18, 1.4040702296e-15, 2.58765303181e-20, 5.45006703175e-20, 3.16429108563e-43, 1.39315558289e-56, 4.53658198342e-41, 1.20314025279e-49, 1.40362129664e-34, 2.03492200965e-30, 3.12577004689e-18, 2.61233647527e-18, 1.82409337311e-45, 3.73480325645e-30, 5.05444379521e-50, 1.9383625579e-46, 6.86304993043e-34, 3.39913881296e-63, 1.14619931762e-36, 6.03563983262e-57, 1.01218091997e-38, 1.06018700458e-47, 2.17116573782e-37, 5.4316955365e-51, 1.55384610762e-35, 6.37528440184e-38, 3.66113997528e-33, 2.00925400122e-38, 6.88365262312e-26, 1.89904695221e-26, 1.93587448444e-40, 1.27615170124e-19, 1.18335134733e-20, 2.78327370517e-23, 2.80775346176e-24, 7.04999370073e-51, 9.26397979874e-26, 1.0249395588e-29, 6.680437115e-57, 2.49952325339e-29, 2.08000443075e-28, 2.75258732441e-26, 2.34464121408e-30, 0.779999999998, 0.00999999999998, 1.0551401184e-42, 2.36017424791e-40, 1.76594467498e-52, 1.2086814988e-37, diff --git a/samples/python/flames/npflame1/output_blessed_0.txt b/samples/python/flames/npflame1/output_blessed_0.txt deleted file mode 100644 index 355a57a1d..000000000 --- a/samples/python/flames/npflame1/output_blessed_0.txt +++ /dev/null @@ -1,2601 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> fuel inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.24 kg/m^2/s - Temperature: 300 K - Mass Fractions: - C2H6 1 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0.1965 0 300 0 2.829e-05 - 0.004 0.03482 32.33 1136 0 0.0001077 - 0.008 -0.1268 32.33 1913 0 0.0002078 - 0.012 -0.2885 21.55 1634 0 0.0001718 - 0.016 -0.4502 10.78 398.6 0 1.27e-05 - 0.02 -0.6118 0 300 0 3.733e-07 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 1.901e-06 1.921e-05 0.0007271 0.0002211 0.0114 - 0.004 7.242e-06 7.317e-05 0.00277 0.000842 0.04343 - 0.008 1.397e-05 0.0001411 0.005341 0.001624 0.08376 - 0.012 1.155e-05 0.0001167 0.07873 0.001343 0.06926 - 0.016 8.534e-07 8.623e-06 0.2206 9.922e-05 0.005118 - 0.02 2.509e-08 2.535e-07 0.2316 2.917e-06 0.0001505 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 8.05e-08 6.568e-09 2.66e-18 3.861e-19 9.936e-19 - 0.004 3.066e-07 2.502e-08 1.013e-17 1.471e-18 3.785e-18 - 0.008 5.914e-07 4.825e-08 1.954e-17 2.836e-18 7.299e-18 - 0.012 4.89e-07 3.99e-08 1.616e-17 2.345e-18 6.036e-18 - 0.016 3.613e-08 2.948e-09 1.194e-18 1.733e-19 4.46e-19 - 0.02 1.062e-09 8.669e-11 3.511e-20 5.096e-21 1.311e-20 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 6.223e-20 5.345e-18 2.255e-18 0.001324 0.01712 - 0.004 2.37e-19 2.036e-17 8.59e-18 0.005042 0.06521 - 0.008 4.572e-19 3.926e-17 1.657e-17 0.009724 0.1258 - 0.012 3.78e-19 3.246e-17 1.37e-17 0.008041 0.104 - 0.016 2.793e-20 2.399e-18 1.012e-18 0.0005942 0.007685 - 0.02 8.213e-22 7.054e-20 2.976e-20 1.747e-05 0.000226 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 1.369e-10 2.026e-12 7.009e-18 1.151e-19 5.111e-19 - 0.004 5.216e-10 7.716e-12 2.67e-17 4.386e-19 1.947e-18 - 0.008 1.006e-09 1.488e-11 5.149e-17 8.459e-19 3.754e-18 - 0.012 8.318e-10 1.231e-11 4.257e-17 6.994e-19 3.104e-18 - 0.016 6.146e-11 9.093e-13 3.146e-18 5.169e-20 2.294e-19 - 0.02 1.807e-12 2.674e-14 9.25e-20 1.52e-21 6.745e-21 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 1.041e-24 1.967e-22 1.614e-27 1.383e-27 1.623e-32 - 0.004 3.963e-24 7.491e-22 6.149e-27 5.268e-27 6.183e-32 - 0.008 7.644e-24 1.445e-21 1.186e-26 1.016e-26 1.193e-31 - 0.012 6.321e-24 1.195e-21 9.807e-27 8.401e-27 9.861e-32 - 0.016 4.671e-25 8.828e-23 7.247e-28 6.208e-28 7.287e-33 - 0.02 1.373e-26 2.596e-24 2.131e-29 1.825e-29 2.142e-34 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH N -------------------------------------------------------------------------------- - 0 0.8881 1.948e-20 2.134e-20 2.357e-23 1.224e-09 - 0.004 0.5739 7.42e-20 8.129e-20 8.976e-23 4.661e-09 - 0.008 0.1781 1.431e-19 1.568e-19 1.731e-22 8.989e-09 - 0.012 0 1.183e-19 1.296e-19 1.432e-22 7.433e-09 - 0.016 4.51e-34 8.744e-21 9.58e-21 1.058e-23 5.493e-10 - 0.02 1.326e-35 2.571e-22 2.817e-22 3.11e-25 1.615e-11 - -------------------------------------------------------------------------------- - z NH NH2 NH3 NNH NO -------------------------------------------------------------------------------- - 0 1.921e-10 6.934e-11 1.674e-10 1.079e-10 0.0002724 - 0.004 7.315e-10 2.641e-10 6.377e-10 4.109e-10 0.001038 - 0.008 1.411e-09 5.094e-10 1.23e-09 7.925e-10 0.002001 - 0.012 1.167e-09 4.212e-10 1.017e-09 6.553e-10 0.001655 - 0.016 8.62e-11 3.112e-11 7.515e-11 4.842e-11 0.0001223 - 0.02 2.535e-12 9.151e-13 2.21e-12 1.424e-12 3.595e-06 - -------------------------------------------------------------------------------- - z NO2 N2O HNO CN HCN -------------------------------------------------------------------------------- - 0 8.086e-08 2.117e-08 5.024e-09 1.366e-14 3.041e-12 - 0.004 3.08e-07 8.065e-08 1.914e-08 5.203e-14 1.158e-11 - 0.008 5.94e-07 1.555e-07 3.691e-08 1.003e-13 2.234e-11 - 0.012 4.912e-07 1.286e-07 3.052e-08 8.297e-14 1.847e-11 - 0.016 3.629e-08 9.504e-09 2.255e-09 6.131e-15 1.365e-12 - 0.02 1.067e-09 2.794e-10 6.63e-11 1.803e-16 4.013e-14 - -------------------------------------------------------------------------------- - z H2CN HCNN HCNO HOCN HNCO -------------------------------------------------------------------------------- - 0 9.765e-19 4.252e-22 2.952e-17 2.76e-13 8.62e-11 - 0.004 3.719e-18 1.62e-21 1.124e-16 1.051e-12 3.283e-10 - 0.008 7.173e-18 3.124e-21 2.169e-16 2.028e-12 6.332e-10 - 0.012 5.931e-18 2.583e-21 1.793e-16 1.677e-12 5.236e-10 - 0.016 4.383e-19 1.909e-22 1.325e-17 1.239e-13 3.869e-11 - 0.02 1.289e-20 5.612e-24 3.896e-19 3.643e-15 1.138e-12 - -------------------------------------------------------------------------------- - z NCO N2 AR C3H7 C3H8 -------------------------------------------------------------------------------- - 0 4.27e-12 0.07931 0.001452 1.373e-47 7.927e-49 - 0.004 1.626e-11 0.3021 0.005532 5.23e-47 3.019e-48 - 0.008 3.136e-11 0.5826 0.01067 1.009e-46 5.823e-48 - 0.012 2.593e-11 0.7234 0.01324 8.341e-47 4.815e-48 - 0.016 1.916e-12 0.752 0.01375 6.164e-48 3.558e-49 - 0.02 5.635e-14 0.7542 0.01379 1.812e-49 1.046e-50 - -------------------------------------------------------------------------------- - z CH2CHO CH3CHO -------------------------------------------------------------------------------- - 0 9.521e-26 1.607e-26 - 0.004 3.626e-25 6.121e-26 - 0.008 6.994e-25 1.18e-25 - 0.012 5.784e-25 9.761e-26 - 0.016 4.274e-26 7.213e-27 - 0.02 1.257e-27 2.121e-28 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> oxidizer inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.72 kg/m^2/s - Temperature: 300 K - Mass Fractions: - O2 0.232 - N2 0.7543 - AR 0.01379 - -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 4.688e-07 8.605 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 5.273e-07 6.1 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 2.002e-06 5.763 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.887e-05 4.373 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0008323 3.847 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [6] point grid(s). - -grid refinement disabled. -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.172e-07 5.629 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 2.637e-07 5.629 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 2.002e-06 5.627 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.773e-05 5.558 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0008323 5.136 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0009998 4.695 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [6] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 - to resolve AR C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2CN H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N2 NH2 NH3 NO NO2 O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.172e-05 5.857 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 2.636e-05 5.713 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 2.502e-05 6.296 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.255e-05 6.368 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.000325 5.456 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0005857 4.99 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.002815 4.168 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [11] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 - to resolve AR C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N2 N2O NH2 NH3 NO NO2 O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 4.123e-06 6.755 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 9.277e-06 6.09 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 3.522e-05 5.74 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0005078 5.013 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.001285 4.199 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.01098 2.136 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [18] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 - to resolve AR C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CN CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HNO HO2 HOCN N N2 N2O NCO NH NH2 NH3 NO NO2 O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 8.043e-06 6.079 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [28] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 - to resolve AR C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CN CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HNO HO2 HOCN N N2 N2O NCO NH NH2 NH3 NO NO2 O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [42] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 - to resolve AR C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CN CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HNO HO2 HOCN N N2 N2O NCO NH NH2 NH3 NO NO2 O O2 OH T V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [64] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CN CO CO2 H H2 H2O2 HCCO HCCOH HCN HCNO HCO HNCO HNO HO2 HOCN N N2O NCO NH NH2 NH3 NO NO2 O OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [104] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 14 15 16 21 22 23 24 25 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 84 85 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C3H7 C3H8 CH CH2 CH2(S) CH2CO CH2O CH2OH CH3 CH3O CH3OH CH4 CN CO H H2O2 HCCO HCCOH HCN HCNO HCO HNCO HNO HO2 HOCN N NCO NH NH2 NH3 NO2 O OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [153] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 109 - to resolve C C2H CH CH2 CH2(S) CH2CO CH2O CH2OH H2O2 HCCO HCCOH HCNO HCO N NCO NH NH2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [171] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 91 92 93 94 95 - to resolve C CH CH2 HCCO HCO -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [176] point grid(s). - -no new points needed in flame -Solution saved to file npflame1.xml as solution solution. -solution saved to npflame1.csv - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> fuel inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.24 kg/m^2/s - Temperature: 300 K - Mass Fractions: - C2H6 1 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0.1965 1.825e-16 300 -2625 2.179e-06 - 0.0005 0.1938 5.469 300 -2625 5.93e-06 - 0.001 0.1856 10.94 300 -2625 1.605e-05 - 0.0015 0.172 16.41 300 -2625 4.263e-05 - 0.002 0.153 21.88 300 -2625 0.0001093 - 0.0025 0.1289 27.37 300.4 -2625 0.0002653 - 0.00275 0.1152 30.14 301.3 -2625 0.0004091 - 0.003 0.1009 33.03 304.6 -2625 0.0006234 - 0.00325 0.08736 36.22 314.8 -2625 0.0009228 - 0.003375 0.08147 38.1 326.3 -2625 0.001108 - 0.0035 0.07659 40.35 345.3 -2625 0.001312 - 0.003562 0.07455 41.67 358.5 -2625 0.001423 - 0.003625 0.07274 43.15 374.6 -2625 0.001536 - 0.003687 0.07106 44.79 393.4 -2625 0.001651 - 0.00375 0.06939 46.59 415 -2625 0.001768 - 0.003781 0.06852 47.55 426.7 -2625 0.001828 - 0.003812 0.06761 48.54 439.1 -2625 0.001887 - 0.003844 0.06665 49.57 452.1 -2625 0.001947 - 0.003875 0.06562 50.63 465.6 -2625 0.002006 - 0.003906 0.0645 51.72 479.6 -2625 0.002066 - 0.003938 0.06329 52.83 494.1 -2625 0.002125 - 0.004 0.06051 55.09 524.3 -2625 0.00224 - 0.004063 0.05722 57.4 556 -2625 0.002354 - 0.004125 0.05336 59.71 589 -2625 0.002466 - 0.004188 0.04887 62 623.1 -2625 0.002576 - 0.004219 0.04638 63.13 640.5 -2625 0.00263 - 0.00425 0.04373 64.23 658.2 -2625 0.002685 - 0.004281 0.04091 65.33 676 -2625 0.002738 - 0.004313 0.03792 66.4 694 -2625 0.002791 - 0.004344 0.03476 67.44 712.1 -2625 0.002843 - 0.004375 0.03143 68.46 730.5 -2625 0.002895 - 0.004406 0.02793 69.46 748.9 -2625 0.002946 - 0.004438 0.02425 70.42 767.4 -2625 0.002996 - 0.004469 0.02041 71.36 786.1 -2625 0.003046 - 0.0045 0.01639 72.27 804.8 -2625 0.003094 - 0.004563 0.007856 73.98 842.5 -2625 0.003189 - 0.004625 -0.001333 75.57 880.3 -2625 0.003281 - 0.004688 -0.01115 77.03 918.1 -2625 0.00337 - 0.00475 -0.02158 78.35 955.8 -2625 0.003457 - 0.004813 -0.03259 79.54 993.4 -2625 0.003541 - 0.004875 -0.04415 80.6 1031 -2625 0.003623 - 0.004938 -0.05621 81.55 1068 -2625 0.003701 - 0.005 -0.06876 82.37 1104 -2625 0.003776 - 0.005062 -0.08176 83.08 1141 -2625 0.003847 - 0.005125 -0.09519 83.68 1177 -2625 0.003914 - 0.005187 -0.109 84.17 1213 -2625 0.003975 - 0.00525 -0.1232 84.57 1248 -2625 0.00403 - 0.005312 -0.1378 84.87 1284 -2625 0.004075 - 0.005375 -0.1527 85.09 1320 -2625 0.004109 - 0.005437 -0.168 85.22 1357 -2625 0.004129 - 0.005469 -0.1758 85.25 1376 -2625 0.004133 - 0.0055 -0.1837 85.26 1395 -2625 0.004133 - 0.005531 -0.1917 85.26 1414 -2625 0.004128 - 0.005562 -0.1998 85.23 1434 -2625 0.004117 - 0.005594 -0.208 85.19 1454 -2625 0.004101 - 0.005625 -0.2163 85.13 1475 -2625 0.00408 - 0.005656 -0.2247 85.05 1496 -2625 0.004052 - 0.005687 -0.2333 84.96 1517 -2625 0.004018 - 0.005719 -0.2419 84.85 1540 -2625 0.003979 - 0.00575 -0.2507 84.72 1562 -2625 0.003933 - 0.005781 -0.2596 84.58 1585 -2625 0.00388 - 0.005812 -0.2686 84.43 1609 -2625 0.003822 - 0.005844 -0.2777 84.26 1633 -2625 0.003757 - 0.005875 -0.2868 84.07 1658 -2625 0.003687 - 0.005906 -0.2961 83.88 1683 -2625 0.003611 - 0.005938 -0.3054 83.67 1708 -2625 0.003529 - 0.005969 -0.3147 83.44 1733 -2625 0.003441 - 0.006 -0.3241 83.21 1759 -2625 0.003349 - 0.006031 -0.3334 82.96 1784 -2625 0.003251 - 0.006063 -0.3427 82.7 1808 -2625 0.003148 - 0.006078 -0.3473 82.57 1820 -2625 0.003094 - 0.006094 -0.3519 82.43 1832 -2625 0.00304 - 0.006109 -0.3565 82.29 1844 -2625 0.002984 - 0.006125 -0.361 82.15 1856 -2625 0.002927 - 0.006141 -0.3655 82.01 1867 -2625 0.002868 - 0.006156 -0.3699 81.86 1878 -2625 0.002809 - 0.006172 -0.3742 81.71 1889 -2625 0.002748 - 0.006188 -0.3786 81.56 1899 -2625 0.002686 - 0.006203 -0.3828 81.4 1909 -2625 0.002623 - 0.006219 -0.3869 81.24 1919 -2625 0.002559 - 0.006234 -0.391 81.08 1928 -2625 0.002493 - 0.00625 -0.395 80.92 1937 -2625 0.002426 - 0.006266 -0.3989 80.75 1946 -2625 0.002357 - 0.006281 -0.4026 80.58 1953 -2625 0.002288 - 0.006297 -0.4063 80.41 1960 -2625 0.002216 - 0.006313 -0.4097 80.24 1967 -2625 0.002144 - 0.006328 -0.4131 80.06 1973 -2625 0.002069 - 0.006344 -0.4162 79.89 1978 -2625 0.001994 - 0.006359 -0.4192 79.71 1982 -2625 0.001918 - 0.006375 -0.4221 79.52 1985 -2625 0.00184 - 0.006391 -0.4247 79.34 1988 -2625 0.001762 - 0.006406 -0.4271 79.15 1990 -2625 0.001684 - 0.006414 -0.4282 79.05 1990 -2625 0.001645 - 0.006422 -0.4294 78.96 1990 -2625 0.001606 - 0.00643 -0.4304 78.86 1990 -2625 0.001567 - 0.006438 -0.4314 78.76 1990 -2625 0.001528 - 0.006445 -0.4324 78.66 1990 -2625 0.00149 - 0.006453 -0.4333 78.57 1990 -2625 0.001452 - 0.006461 -0.4342 78.47 1989 -2625 0.001415 - 0.006469 -0.4351 78.37 1988 -2625 0.001378 - 0.006477 -0.4359 78.27 1987 -2625 0.001342 - 0.006484 -0.4367 78.17 1986 -2625 0.001306 - 0.0065 -0.4381 77.96 1984 -2625 0.001237 - 0.006516 -0.4395 77.76 1981 -2625 0.00117 - 0.006531 -0.4408 77.55 1977 -2625 0.001107 - 0.006547 -0.442 77.34 1973 -2625 0.001047 - 0.006563 -0.4431 77.12 1969 -2625 0.00099 - 0.006578 -0.4442 76.91 1965 -2625 0.0009365 - 0.006594 -0.4452 76.69 1961 -2625 0.0008862 - 0.006625 -0.447 76.24 1951 -2625 0.0007943 - 0.006656 -0.4486 75.79 1940 -2625 0.000713 - 0.006688 -0.45 75.32 1929 -2625 0.0006408 - 0.006719 -0.451 74.85 1916 -2625 0.0005764 - 0.00675 -0.4518 74.37 1902 -2625 0.0005187 - 0.006781 -0.4523 73.88 1888 -2625 0.0004668 - 0.006813 -0.4525 73.39 1872 -2625 0.0004199 - 0.006844 -0.4523 72.88 1855 -2625 0.0003774 - 0.006875 -0.4518 72.37 1836 -2625 0.0003388 - 0.006906 -0.4509 71.85 1817 -2625 0.0003037 - 0.006938 -0.4497 71.32 1796 -2625 0.0002718 - 0.007 -0.446 70.24 1751 -2625 0.0002163 - 0.007062 -0.4409 69.13 1701 -2625 0.0001708 - 0.007094 -0.4377 68.56 1674 -2625 0.0001514 - 0.007125 -0.4341 67.99 1646 -2625 0.000134 - 0.007156 -0.4301 67.41 1617 -2625 0.0001185 - 0.007187 -0.4258 66.83 1587 -2625 0.0001048 - 0.007219 -0.4211 66.24 1556 -2625 9.264e-05 - 0.00725 -0.4159 65.64 1523 -2625 8.202e-05 - 0.007281 -0.4105 65.03 1490 -2625 7.278e-05 - 0.007312 -0.4046 64.42 1456 -2625 6.483e-05 - 0.007344 -0.3984 63.81 1421 -2625 5.803e-05 - 0.007375 -0.3919 63.19 1385 -2625 5.228e-05 - 0.007406 -0.3851 62.56 1349 -2625 4.745e-05 - 0.007437 -0.3779 61.93 1312 -2625 4.343e-05 - 0.007469 -0.3705 61.3 1274 -2625 4.01e-05 - 0.0075 -0.3628 60.66 1236 -2625 3.735e-05 - 0.007531 -0.3549 60.02 1198 -2625 3.508e-05 - 0.007562 -0.3468 59.37 1159 -2625 3.32e-05 - 0.007594 -0.3386 58.73 1121 -2625 3.162e-05 - 0.007625 -0.3302 58.08 1082 -2625 3.028e-05 - 0.007656 -0.3217 57.43 1043 -2625 2.911e-05 - 0.007687 -0.3131 56.78 1005 -2625 2.809e-05 - 0.007719 -0.3045 56.13 967.4 -2625 2.716e-05 - 0.00775 -0.2959 55.48 930 -2625 2.632e-05 - 0.007781 -0.2873 54.83 893.3 -2625 2.553e-05 - 0.007812 -0.2788 54.19 857.2 -2625 2.478e-05 - 0.007844 -0.2704 53.55 822 -2625 2.406e-05 - 0.007875 -0.2621 52.92 787.6 -2625 2.336e-05 - 0.007906 -0.2539 52.29 754.1 -2625 2.268e-05 - 0.007938 -0.246 51.68 721.7 -2625 2.201e-05 - 0.007969 -0.2382 51.07 690.4 -2625 2.135e-05 - 0.008 -0.2307 50.47 660.3 -2625 2.069e-05 - 0.008031 -0.2235 49.89 631.3 -2625 2.003e-05 - 0.008063 -0.2166 49.32 603.7 -2625 1.938e-05 - 0.008125 -0.2037 48.22 552.3 -2625 1.806e-05 - 0.008156 -0.1977 47.7 528.8 -2625 1.742e-05 - 0.008188 -0.1922 47.2 506.6 -2625 1.679e-05 - 0.008219 -0.1872 46.72 486 -2625 1.615e-05 - 0.00825 -0.1825 46.26 466.9 -2625 1.552e-05 - 0.008313 -0.1746 45.41 433 -2625 1.427e-05 - 0.008375 -0.1684 44.64 404.6 -2625 1.306e-05 - 0.008438 -0.164 43.96 381.5 -2625 1.19e-05 - 0.0085 -0.1613 43.36 363.1 -2625 1.081e-05 - 0.008625 -0.16 42.35 337.3 -2625 8.802e-06 - 0.00875 -0.1629 41.55 321.9 -2625 7.109e-06 - 0.009 -0.1755 40.3 307.6 -2625 4.539e-06 - 0.00925 -0.1923 39.26 302.5 -2625 2.862e-06 - 0.0095 -0.2106 38.31 300.9 -2625 1.817e-06 - 0.01 -0.2474 36.46 300.2 -2625 7.71e-07 - 0.011 -0.3165 32.81 300 -2625 1.489e-07 - 0.012 -0.3785 29.17 300 -2625 2.519e-08 - 0.013 -0.4332 25.52 300 -2625 3.947e-09 - 0.014 -0.4806 21.88 300 -2625 6.858e-10 - 0.016 -0.5535 14.58 300 -2625 4.522e-11 - 0.018 -0.5972 7.292 300 -2625 2.785e-12 - 0.02 -0.6118 0 300 -2625 1.679e-13 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 -4.238e-14 2.36e-13 1.014e-11 3.594e-18 8.927e-09 - 0.0005 -1.709e-14 7.315e-15 7.809e-11 1.941e-17 6.783e-08 - 0.001 -6.846e-15 2.214e-16 5.952e-10 5.91e-19 5.101e-07 - 0.0015 -2.655e-15 2.121e-17 4.387e-09 1.044e-19 3.709e-06 - 0.002 -6.152e-16 7.789e-17 3.043e-08 2.691e-18 2.539e-05 - 0.0025 1.465e-15 1.982e-16 1.923e-07 1.029e-16 0.0001583 - 0.00275 3.617e-15 4.48e-16 5.382e-07 8.453e-16 0.0004389 - 0.003 7.627e-15 2.654e-15 1.546e-06 7.473e-15 0.001247 - 0.00325 1.735e-14 1.455e-14 4.153e-06 5.985e-14 0.003305 - 0.003375 3.145e-14 3.659e-14 6.689e-06 1.815e-13 0.005274 - 0.0035 6.469e-14 8.681e-14 1.051e-05 5.201e-13 0.008185 - 0.003562 1.008e-13 1.408e-13 1.305e-05 8.866e-13 0.01008 - 0.003625 1.627e-13 2.228e-13 1.603e-05 1.474e-12 0.01228 - 0.003687 2.718e-13 3.448e-13 1.947e-05 2.381e-12 0.01477 - 0.00375 4.671e-13 5.217e-13 2.335e-05 3.736e-12 0.01751 - 0.003781 6.229e-13 6.453e-13 2.547e-05 4.662e-12 0.019 - 0.003812 8.33e-13 7.921e-13 2.77e-05 5.773e-12 0.02054 - 0.003844 1.118e-12 9.65e-13 3.003e-05 7.094e-12 0.02212 - 0.003875 1.503e-12 1.167e-12 3.246e-05 8.653e-12 0.02376 - 0.003906 2.023e-12 1.401e-12 3.497e-05 1.048e-11 0.02543 - 0.003938 2.725e-12 1.669e-12 3.756e-05 1.259e-11 0.02714 - 0.004 4.849e-12 2.278e-12 4.288e-05 1.761e-11 0.03058 - 0.004063 8.486e-12 3.031e-12 4.844e-05 2.395e-11 0.03409 - 0.004125 1.448e-11 3.929e-12 5.42e-05 3.17e-11 0.03763 - 0.004188 2.404e-11 4.978e-12 6.01e-05 4.086e-11 0.04118 - 0.004219 3.082e-11 5.597e-12 6.314e-05 4.609e-11 0.04297 - 0.00425 3.932e-11 6.27e-12 6.621e-05 5.167e-11 0.04475 - 0.004281 5.004e-11 7.01e-12 6.931e-05 5.762e-11 0.04652 - 0.004313 6.367e-11 7.832e-12 7.242e-05 6.396e-11 0.04827 - 0.004344 8.116e-11 8.76e-12 7.555e-05 7.075e-11 0.05002 - 0.004375 1.039e-10 9.823e-12 7.87e-05 7.807e-11 0.05174 - 0.004406 1.339e-10 1.106e-11 8.186e-05 8.608e-11 0.05344 - 0.004438 1.742e-10 1.252e-11 8.503e-05 9.494e-11 0.05513 - 0.004469 2.288e-10 1.425e-11 8.821e-05 1.049e-10 0.05679 - 0.0045 3.042e-10 1.634e-11 9.141e-05 1.164e-10 0.05843 - 0.004563 5.478e-10 2.164e-11 9.776e-05 1.449e-10 0.0616 - 0.004625 1.012e-09 2.939e-11 0.0001041 1.864e-10 0.06467 - 0.004688 1.882e-09 4.061e-11 0.0001106 2.506e-10 0.06763 - 0.00475 3.467e-09 5.671e-11 0.0001171 3.55e-10 0.07049 - 0.004813 6.265e-09 7.969e-11 0.0001238 5.312e-10 0.07324 - 0.004875 1.105e-08 1.125e-10 0.0001305 8.376e-10 0.07588 - 0.004938 1.9e-08 1.594e-10 0.0001375 1.386e-09 0.07842 - 0.005 3.185e-08 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1.574e-17 3.099e-16 0.001099 0.04114 - 0.0075 1.66e-20 1.072e-17 2.379e-16 0.001008 0.03857 - 0.007531 8.863e-21 7.559e-18 1.894e-16 0.000927 0.03608 - 0.007562 4.838e-21 5.501e-18 1.559e-16 0.0008551 0.03368 - 0.007594 2.707e-21 4.109e-18 1.319e-16 0.0007903 0.03136 - 0.007625 1.554e-21 3.133e-18 1.142e-16 0.0007315 0.02914 - 0.007656 9.136e-22 2.423e-18 1.008e-16 0.0006776 0.02701 - 0.007687 5.475e-22 1.89e-18 9.027e-17 0.000628 0.02497 - 0.007719 3.324e-22 1.482e-18 8.169e-17 0.0005818 0.02302 - 0.00775 2.034e-22 1.162e-18 7.449e-17 0.0005388 0.02116 - 0.007781 1.249e-22 9.104e-19 6.828e-17 0.0004983 0.0194 - 0.007812 7.673e-23 7.109e-19 6.278e-17 0.0004603 0.01772 - 0.007844 4.714e-23 5.528e-19 5.783e-17 0.0004245 0.01614 - 0.007875 2.894e-23 4.276e-19 5.329e-17 0.0003906 0.01465 - 0.007906 1.776e-23 3.288e-19 4.909e-17 0.0003586 0.01325 - 0.007938 1.088e-23 2.509e-19 4.517e-17 0.0003285 0.01194 - 0.007969 6.658e-24 1.901e-19 4.149e-17 0.0003 0.01072 - 0.008 4.066e-24 1.428e-19 3.804e-17 0.0002733 0.009586 - 0.008031 2.479e-24 1.065e-19 3.48e-17 0.0002481 0.008536 - 0.008063 1.509e-24 7.886e-20 3.174e-17 0.0002246 0.007569 - 0.008125 5.643e-25 4.282e-20 2.608e-17 0.0001814 0.005841 - 0.008156 3.433e-25 3.127e-20 2.357e-17 0.0001625 0.005107 - 0.008188 2.093e-25 2.281e-20 2.124e-17 0.0001451 0.004447 - 0.008219 1.28e-25 1.664e-20 1.908e-17 0.0001291 0.003856 - 0.00825 7.855e-26 1.215e-20 1.709e-17 0.0001146 0.003331 - 0.008313 3.054e-26 6.627e-21 1.353e-17 8.904e-05 0.002447 - 0.008375 1.215e-26 3.674e-21 1.06e-17 6.839e-05 0.001771 - 0.008438 4.979e-27 2.082e-21 8.227e-18 5.206e-05 0.001268 - 0.0085 2.109e-27 1.209e-21 6.352e-18 3.945e-05 0.0009045 - 0.008625 4.661e-28 4.798e-22 3.723e-18 2.233e-05 0.0004558 - 0.00875 1.16e-28 2.073e-22 2.173e-18 1.262e-05 0.0002306 - 0.009 1.214e-29 5.683e-23 7.451e-19 4.094e-06 6.206e-05 - 0.00925 1.439e-30 1.706e-23 2.473e-19 1.284e-06 1.597e-05 - 0.0095 2.023e-31 5.691e-24 8.741e-20 4.312e-07 4.467e-06 - 0.01 8.879e-33 1.039e-24 1.639e-20 7.588e-08 6.298e-07 - 0.011 5.235e-35 6.799e-26 1.073e-21 4.605e-09 2.959e-08 - 0.012 2.242e-37 3.788e-27 5.963e-23 2.371e-10 1.175e-09 - 0.013 7.82e-40 1.886e-28 2.96e-24 1.088e-11 4.144e-11 - 0.014 3.907e-42 1.096e-29 1.716e-25 5.848e-13 1.72e-12 - 0.016 -2.077e-45 2.18e-31 3.401e-27 1.07e-14 2.407e-14 - 0.018 1.383e-47 4.03e-33 6.264e-29 1.82e-16 3.127e-16 - 0.02 5.825e-50 7.285e-35 1.127e-30 3.022e-18 3.969e-18 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 -1.342e-16 2.189e-13 2.806e-20 -8.771e-14 2.241e-14 - 0.0005 -1.007e-16 1.556e-12 5.192e-20 -8.727e-14 2.397e-13 - 0.001 2.384e-16 1.557e-11 3.089e-19 -8.332e-14 2.554e-12 - 0.0015 3.852e-15 1.569e-10 2.914e-18 -4.552e-14 2.626e-11 - 0.002 3.884e-14 1.487e-09 2.739e-17 3.041e-13 2.529e-10 - 0.0025 3.401e-13 1.276e-08 2.361e-16 3.268e-12 2.204e-09 - 0.00275 1.224e-12 4.482e-08 8.825e-16 1.189e-11 7.835e-09 - 0.003 4.656e-12 1.648e-07 3.669e-15 4.475e-11 2.918e-08 - 0.00325 1.684e-11 5.566e-07 1.667e-14 1.552e-10 9.974e-08 - 0.003375 3.387e-11 1.016e-06 4.422e-14 2.902e-10 1.833e-07 - 0.0035 6.884e-11 1.806e-06 1.167e-13 5.285e-10 3.283e-07 - 0.003562 1.013e-10 2.381e-06 1.953e-13 7.063e-10 4.345e-07 - 0.003625 1.503e-10 3.101e-06 3.213e-13 9.316e-10 5.681e-07 - 0.003687 2.24e-10 3.973e-06 5.17e-13 1.207e-09 7.305e-07 - 0.00375 3.341e-10 4.998e-06 8.12e-13 1.534e-09 9.223e-07 - 0.003781 4.095e-10 5.575e-06 1.015e-12 1.72e-09 1.031e-06 - 0.003812 5.001e-10 6.19e-06 1.261e-12 1.92e-09 1.146e-06 - 0.003844 6.072e-10 6.842e-06 1.559e-12 2.132e-09 1.269e-06 - 0.003875 7.311e-10 7.529e-06 1.917e-12 2.355e-09 1.399e-06 - 0.003906 8.707e-10 8.247e-06 2.348e-12 2.587e-09 1.534e-06 - 0.003938 1.023e-09 8.994e-06 2.865e-12 2.826e-09 1.676e-06 - 0.004 1.342e-09 1.054e-05 4.188e-12 3.305e-09 1.969e-06 - 0.004063 1.629e-09 1.216e-05 6.109e-12 3.77e-09 2.276e-06 - 0.004125 1.815e-09 1.383e-05 8.966e-12 4.182e-09 2.592e-06 - 0.004188 1.862e-09 1.552e-05 1.334e-11 4.491e-09 2.911e-06 - 0.004219 1.841e-09 1.638e-05 1.653e-11 4.594e-09 3.073e-06 - 0.00425 1.797e-09 1.724e-05 2.056e-11 4.649e-09 3.233e-06 - 0.004281 1.737e-09 1.81e-05 2.571e-11 4.65e-09 3.391e-06 - 0.004313 1.669e-09 1.895e-05 3.229e-11 4.591e-09 3.547e-06 - 0.004344 1.602e-09 1.979e-05 4.071e-11 4.473e-09 3.701e-06 - 0.004375 1.542e-09 2.062e-05 5.143e-11 4.3e-09 3.851e-06 - 0.004406 1.492e-09 2.144e-05 6.503e-11 4.086e-09 3.997e-06 - 0.004438 1.456e-09 2.225e-05 8.213e-11 3.845e-09 4.139e-06 - 0.004469 1.436e-09 2.305e-05 1.035e-10 3.598e-09 4.277e-06 - 0.0045 1.433e-09 2.382e-05 1.298e-10 3.362e-09 4.41e-06 - 0.004563 1.468e-09 2.53e-05 1.986e-10 2.96e-09 4.66e-06 - 0.004625 1.582e-09 2.669e-05 2.958e-10 2.718e-09 4.891e-06 - 0.004688 1.783e-09 2.798e-05 4.262e-10 2.624e-09 5.103e-06 - 0.00475 2.084e-09 2.914e-05 5.949e-10 2.651e-09 5.294e-06 - 0.004813 2.513e-09 3.016e-05 8.085e-10 2.775e-09 5.463e-06 - 0.004875 3.108e-09 3.101e-05 1.078e-09 2.975e-09 5.608e-06 - 0.004938 3.926e-09 3.166e-05 1.42e-09 3.23e-09 5.73e-06 - 0.005 5.042e-09 3.208e-05 1.857e-09 3.521e-09 5.825e-06 - 0.005062 6.553e-09 3.225e-05 2.423e-09 3.831e-09 5.895e-06 - 0.005125 8.584e-09 3.213e-05 3.162e-09 4.138e-09 5.941e-06 - 0.005187 1.129e-08 3.172e-05 4.134e-09 4.423e-09 5.965e-06 - 0.00525 1.483e-08 3.103e-05 5.433e-09 4.673e-09 5.976e-06 - 0.005312 1.941e-08 3.011e-05 7.202e-09 4.882e-09 5.986e-06 - 0.005375 2.525e-08 2.904e-05 9.685e-09 5.051e-09 6.012e-06 - 0.005437 3.265e-08 2.793e-05 1.33e-08 5.19e-09 6.075e-06 - 0.005469 3.716e-08 2.744e-05 1.581e-08 5.258e-09 6.13e-06 - 0.0055 4.227e-08 2.7e-05 1.892e-08 5.325e-09 6.204e-06 - 0.005531 4.808e-08 2.667e-05 2.284e-08 5.398e-09 6.299e-06 - 0.005562 5.477e-08 2.646e-05 2.779e-08 5.484e-09 6.416e-06 - 0.005594 6.254e-08 2.64e-05 3.407e-08 5.591e-09 6.555e-06 - 0.005625 7.167e-08 2.654e-05 4.203e-08 5.734e-09 6.715e-06 - 0.005656 8.252e-08 2.69e-05 5.207e-08 5.927e-09 6.89e-06 - 0.005687 9.559e-08 2.751e-05 6.467e-08 6.191e-09 7.076e-06 - 0.005719 1.115e-07 2.839e-05 8.037e-08 6.549e-09 7.262e-06 - 0.00575 1.311e-07 2.955e-05 9.975e-08 7.027e-09 7.437e-06 - 0.005781 1.555e-07 3.101e-05 1.235e-07 7.656e-09 7.59e-06 - 0.005812 1.862e-07 3.277e-05 1.522e-07 8.471e-09 7.708e-06 - 0.005844 2.249e-07 3.483e-05 1.869e-07 9.51e-09 7.779e-06 - 0.005875 2.743e-07 3.719e-05 2.287e-07 1.082e-08 7.794e-06 - 0.005906 3.376e-07 3.985e-05 2.787e-07 1.244e-08 7.749e-06 - 0.005938 4.19e-07 4.28e-05 3.386e-07 1.443e-08 7.641e-06 - 0.005969 5.24e-07 4.605e-05 4.099e-07 1.685e-08 7.471e-06 - 0.006 6.591e-07 4.957e-05 4.942e-07 1.974e-08 7.243e-06 - 0.006031 8.323e-07 5.335e-05 5.926e-07 2.313e-08 6.961e-06 - 0.006063 1.052e-06 5.733e-05 7.049e-07 2.704e-08 6.629e-06 - 0.006078 1.183e-06 5.936e-05 7.663e-07 2.919e-08 6.445e-06 - 0.006094 1.329e-06 6.14e-05 8.303e-07 3.145e-08 6.249e-06 - 0.006109 1.491e-06 6.343e-05 8.965e-07 3.379e-08 6.043e-06 - 0.006125 1.67e-06 6.543e-05 9.641e-07 3.62e-08 5.826e-06 - 0.006141 1.867e-06 6.737e-05 1.032e-06 3.866e-08 5.599e-06 - 0.006156 2.082e-06 6.922e-05 1.1e-06 4.113e-08 5.364e-06 - 0.006172 2.315e-06 7.096e-05 1.167e-06 4.358e-08 5.121e-06 - 0.006188 2.567e-06 7.256e-05 1.231e-06 4.598e-08 4.872e-06 - 0.006203 2.836e-06 7.397e-05 1.291e-06 4.827e-08 4.617e-06 - 0.006219 3.122e-06 7.517e-05 1.346e-06 5.042e-08 4.358e-06 - 0.006234 3.422e-06 7.611e-05 1.394e-06 5.237e-08 4.096e-06 - 0.00625 3.732e-06 7.673e-05 1.434e-06 5.407e-08 3.831e-06 - 0.006266 4.048e-06 7.696e-05 1.464e-06 5.545e-08 3.565e-06 - 0.006281 4.362e-06 7.672e-05 1.482e-06 5.644e-08 3.298e-06 - 0.006297 4.663e-06 7.591e-05 1.486e-06 5.695e-08 3.031e-06 - 0.006313 4.938e-06 7.444e-05 1.474e-06 5.689e-08 2.763e-06 - 0.006328 5.168e-06 7.219e-05 1.443e-06 5.616e-08 2.495e-06 - 0.006344 5.333e-06 6.908e-05 1.392e-06 5.468e-08 2.228e-06 - 0.006359 5.41e-06 6.505e-05 1.32e-06 5.237e-08 1.963e-06 - 0.006375 5.38e-06 6.01e-05 1.226e-06 4.921e-08 1.703e-06 - 0.006391 5.224e-06 5.433e-05 1.112e-06 4.523e-08 1.45e-06 - 0.006406 4.939e-06 4.789e-05 9.831e-07 4.055e-08 1.21e-06 - 0.006414 4.75e-06 4.453e-05 9.146e-07 3.801e-08 1.096e-06 - 0.006422 4.533e-06 4.11e-05 8.445e-07 3.537e-08 9.87e-07 - 0.00643 4.29e-06 3.765e-05 7.736e-07 3.267e-08 8.833e-07 - 0.006438 4.027e-06 3.423e-05 7.03e-07 2.995e-08 7.853e-07 - 0.006445 3.747e-06 3.088e-05 6.336e-07 2.723e-08 6.936e-07 - 0.006453 3.455e-06 2.763e-05 5.662e-07 2.456e-08 6.083e-07 - 0.006461 3.157e-06 2.452e-05 5.016e-07 2.197e-08 5.299e-07 - 0.006469 2.859e-06 2.158e-05 4.406e-07 1.948e-08 4.583e-07 - 0.006477 2.566e-06 1.884e-05 3.836e-07 1.714e-08 3.935e-07 - 0.006484 2.282e-06 1.631e-05 3.311e-07 1.495e-08 3.355e-07 - 0.0065 1.758e-06 1.193e-05 2.406e-07 1.11e-08 2.389e-07 - 0.006516 1.309e-06 8.448e-06 1.691e-07 7.977e-09 1.655e-07 - 0.006531 9.444e-07 5.803e-06 1.15e-07 5.556e-09 1.116e-07 - 0.006547 6.624e-07 3.869e-06 7.58e-08 3.752e-09 7.323e-08 - 0.006563 4.533e-07 2.504e-06 4.844e-08 2.459e-09 4.682e-08 - 0.006578 3.041e-07 1.571e-06 2.996e-08 1.561e-09 2.911e-08 - 0.006594 2.006e-07 9.506e-07 1.782e-08 9.545e-10 1.749e-08 - 0.006625 9.532e-08 3.506e-07 6.361e-09 3.599e-10 6.417e-09 - 0.006656 5.133e-08 1.221e-07 2.131e-09 1.278e-10 2.24e-09 - 0.006688 3.296e-08 4.075e-08 6.799e-10 4.335e-11 7.539e-10 - 0.006719 2.447e-08 1.322e-08 2.098e-10 1.427e-11 2.48e-10 - 0.00675 1.968e-08 4.239e-09 6.349e-11 4.627e-12 8.085e-11 - 0.006781 1.634e-08 1.37e-09 1.91e-11 1.496e-12 2.643e-11 - 0.006813 1.37e-08 4.582e-10 5.771e-12 4.879e-13 8.767e-12 - 0.006844 1.15e-08 1.647e-10 1.768e-12 1.62e-13 2.976e-12 - 0.006875 9.626e-09 6.702e-11 5.519e-13 5.505e-14 1.04e-12 - 0.006906 8.033e-09 3.223e-11 1.746e-13 1.903e-14 3.717e-13 - 0.006938 6.68e-09 1.812e-11 5.148e-14 6.165e-15 1.252e-13 - 0.007 4.559e-09 9.236e-12 7.522e-15 1.081e-15 2.404e-14 - 0.007062 3.063e-09 5.568e-12 1.381e-15 2.331e-16 5.732e-15 - 0.007094 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1.683e-28 2.188e-21 9.103e-27 2.775e-23 8.756e-26 - 0.007875 7.084e-29 1.937e-21 4.279e-27 2.442e-23 5.701e-26 - 0.007906 2.939e-29 1.726e-21 1.983e-27 2.16e-23 3.194e-26 - 0.007938 1.34e-29 1.543e-21 9.165e-28 1.918e-23 1.346e-26 - 0.007969 8.64e-28 1.382e-21 4.276e-28 1.708e-23 1.426e-27 - 0.008 6.115e-25 1.24e-21 2.038e-28 1.524e-23 -4.838e-27 - 0.008031 5.32e-28 1.11e-21 9.964e-29 1.364e-23 -5.885e-27 - 0.008063 -2.858e-30 9.851e-22 4.976e-29 1.222e-23 -1.56e-27 - 0.008125 -1.128e-26 7.657e-22 1.4e-29 9.814e-24 2.804e-26 - 0.008156 5.844e-29 6.739e-22 7.616e-30 8.877e-24 7.926e-26 - 0.008188 1.316e-25 5.914e-22 4.206e-30 7.903e-24 3.922e-26 - 0.008219 8.214e-29 5.155e-22 2.35e-30 6.974e-24 2.483e-26 - 0.00825 1.83e-32 4.476e-22 1.33e-30 6.113e-24 1.759e-26 - 0.008313 7.756e-35 3.326e-22 4.418e-31 4.592e-24 9.937e-27 - 0.008375 1.036e-35 2.437e-22 1.538e-31 3.382e-24 5.715e-27 - 0.008438 1.567e-36 1.769e-22 5.657e-32 2.456e-24 3.302e-27 - 0.0085 2.769e-37 1.279e-22 2.215e-32 1.773e-24 1.917e-27 - 0.008625 1.444e-38 6.61e-23 4.097e-33 9.09e-25 6.704e-28 - 0.00875 1.374e-39 3.427e-23 9.197e-34 4.663e-25 2.323e-28 - 0.009 4.629e-41 9.601e-24 7.366e-35 1.277e-25 3.114e-29 - 0.00925 3.186e-42 2.578e-24 6.903e-36 3.34e-26 3.821e-30 - 0.0095 3.389e-43 7.505e-25 7.996e-37 9.483e-27 5.309e-31 - 0.01 1.13e-44 1.109e-25 2.715e-38 1.36e-27 2.449e-32 - 0.011 4.978e-47 5.501e-27 1.167e-40 6.51e-29 1.533e-34 - 0.012 1.608e-49 2.307e-28 3.641e-43 2.635e-30 6.502e-37 - 0.013 4.161e-52 8.601e-30 9.084e-46 9.471e-32 2.246e-39 - 0.014 1.463e-54 3.77e-31 3.082e-48 4.006e-33 1.202e-41 - 0.016 6.056e-58 5.582e-33 1.23e-51 5.717e-35 6.964e-44 - 0.018 2.165e-61 7.672e-35 4.238e-55 7.574e-37 8.85e-46 - 0.02 2.937e-63 1.03e-36 5.635e-57 9.802e-39 1.064e-47 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH N -------------------------------------------------------------------------------- - 0 1 -3.168e-17 1.603e-13 8.547e-15 -5.636e-14 - 0.0005 1 -7.744e-17 2.071e-12 3.74e-14 -5.627e-14 - 0.001 1 -5.444e-17 2.476e-11 3.8e-13 -5.584e-14 - 0.0015 0.9999 8.51e-17 2.838e-10 4.291e-12 -5.389e-14 - 0.002 0.9997 9.257e-16 3.043e-09 4.595e-11 -4.667e-14 - 0.0025 0.9987 5.729e-15 2.946e-08 4.448e-10 -2.86e-14 - 0.00275 0.9967 1.675e-14 1.137e-07 1.717e-09 -1.724e-14 - 0.003 0.9909 5.45e-14 4.632e-07 6.994e-09 -7.379e-15 - 0.00325 0.976 2.076e-13 1.723e-06 2.601e-08 -1.992e-15 - 0.003375 0.9615 5.263e-13 3.328e-06 5.024e-08 -7.692e-16 - 0.0035 0.9393 1.37e-12 6.274e-06 9.473e-08 -2.557e-16 - 0.003562 0.9244 2.362e-12 8.53e-06 1.288e-07 -1.306e-16 - 0.003625 0.9068 4.028e-12 1.145e-05 1.729e-07 -6.241e-17 - 0.003687 0.8865 6.781e-12 1.511e-05 2.282e-07 -2.476e-17 - 0.00375 0.8633 1.121e-11 1.955e-05 2.952e-07 1.682e-19 - 0.003781 0.8506 1.44e-11 2.21e-05 3.338e-07 1.342e-17 - 0.003812 0.8372 1.836e-11 2.487e-05 3.755e-07 2.93e-17 - 0.003844 0.8232 2.322e-11 2.784e-05 4.204e-07 5.053e-17 - 0.003875 0.8086 2.91e-11 3.101e-05 4.683e-07 8.083e-17 - 0.003906 0.7934 3.614e-11 3.438e-05 5.191e-07 1.254e-16 - 0.003938 0.7777 4.445e-11 3.792e-05 5.726e-07 1.92e-16 - 0.004 0.7454 6.488e-11 4.54e-05 6.855e-07 4.198e-16 - 0.004063 0.7117 9.162e-11 5.341e-05 8.064e-07 9.19e-16 - 0.004125 0.6768 1.257e-10 6.186e-05 9.34e-07 1.988e-15 - 0.004188 0.6411 1.685e-10 7.064e-05 1.066e-06 4.234e-15 - 0.004219 0.6229 1.947e-10 7.518e-05 1.135e-06 6.288e-15 - 0.00425 0.6045 2.244e-10 7.977e-05 1.204e-06 9.225e-15 - 0.004281 0.5861 2.583e-10 8.439e-05 1.274e-06 1.342e-14 - 0.004313 0.5676 2.975e-10 8.903e-05 1.344e-06 1.94e-14 - 0.004344 0.5492 3.435e-10 9.368e-05 1.414e-06 2.79e-14 - 0.004375 0.5308 3.982e-10 9.833e-05 1.484e-06 3.991e-14 - 0.004406 0.5125 4.643e-10 0.000103 1.555e-06 5.679e-14 - 0.004438 0.4943 5.454e-10 0.0001076 1.624e-06 8.041e-14 - 0.004469 0.4762 6.462e-10 0.0001122 1.694e-06 1.133e-13 - 0.0045 0.4582 7.728e-10 0.0001167 1.762e-06 1.587e-13 - 0.004563 0.4233 1.123e-09 0.0001256 1.897e-06 2.987e-13 - 0.004625 0.3891 1.698e-09 0.0001342 2.028e-06 5.556e-13 - 0.004688 0.3559 2.648e-09 0.0001424 2.155e-06 1.011e-12 - 0.00475 0.3237 4.22e-09 0.0001504 2.279e-06 1.794e-12 - 0.004813 0.2926 6.804e-09 0.000158 2.399e-06 3.091e-12 - 0.004875 0.2626 1.101e-08 0.0001651 2.517e-06 5.167e-12 - 0.004938 0.2339 1.777e-08 0.0001718 2.634e-06 8.361e-12 - 0.005 0.2065 2.848e-08 0.0001781 2.752e-06 1.308e-11 - 0.005062 0.1804 4.52e-08 0.0001838 2.878e-06 1.98e-11 - 0.005125 0.1557 7.093e-08 0.0001889 3.017e-06 2.9e-11 - 0.005187 0.1325 1.1e-07 0.0001935 3.183e-06 4.121e-11 - 0.00525 0.1108 1.684e-07 0.0001974 3.392e-06 5.708e-11 - 0.005312 0.09084 2.546e-07 0.0002006 3.671e-06 7.759e-11 - 0.005375 0.07266 3.797e-07 0.0002031 4.06e-06 1.045e-10 - 0.005437 0.05643 5.585e-07 0.0002048 4.615e-06 1.413e-10 - 0.005469 0.04905 6.759e-07 0.0002053 4.989e-06 1.662e-10 - 0.0055 0.04222 8.147e-07 0.0002056 5.439e-06 1.969e-10 - 0.005531 0.03595 9.78e-07 0.0002057 5.98e-06 2.357e-10 - 0.005562 0.03024 1.17e-06 0.0002057 6.631e-06 2.861e-10 - 0.005594 0.02511 1.393e-06 0.0002054 7.41e-06 3.532e-10 - 0.005625 0.02054 1.653e-06 0.000205 8.341e-06 4.445e-10 - 0.005656 0.01654 1.955e-06 0.0002044 9.446e-06 5.719e-10 - 0.005687 0.01308 2.303e-06 0.0002038 1.075e-05 7.535e-10 - 0.005719 0.01014 2.705e-06 0.000203 1.227e-05 1.018e-09 - 0.00575 0.007692 3.17e-06 0.0002023 1.403e-05 1.409e-09 - 0.005781 0.005698 3.707e-06 0.0002015 1.604e-05 1.998e-09 - 0.005812 0.00411 4.333e-06 0.0002008 1.829e-05 2.897e-09 - 0.005844 0.002881 5.065e-06 0.0002002 2.078e-05 4.286e-09 - 0.005875 0.001957 5.929e-06 0.0001996 2.348e-05 6.447e-09 - 0.005906 0.001286 6.956e-06 0.0001991 2.632e-05 9.822e-09 - 0.005938 0.0008156 8.186e-06 0.0001985 2.924e-05 1.509e-08 - 0.005969 0.0004993 9.669e-06 0.0001978 3.213e-05 2.325e-08 - 0.006 0.0002955 1.147e-05 0.0001969 3.486e-05 3.579e-08 - 0.006031 0.00017 1.365e-05 0.0001954 3.728e-05 5.474e-08 - 0.006063 9.607e-05 1.629e-05 0.0001933 3.922e-05 8.28e-08 - 0.006078 7.132e-05 1.784e-05 0.0001918 3.996e-05 1.016e-07 - 0.006094 5.288e-05 1.953e-05 0.00019 4.052e-05 1.24e-07 - 0.006109 3.921e-05 2.139e-05 0.0001878 4.087e-05 1.504e-07 - 0.006125 2.914e-05 2.343e-05 0.0001853 4.1e-05 1.815e-07 - 0.006141 2.171e-05 2.564e-05 0.0001824 4.09e-05 2.174e-07 - 0.006156 1.623e-05 2.805e-05 0.0001789 4.055e-05 2.586e-07 - 0.006172 1.218e-05 3.064e-05 0.000175 3.994e-05 3.052e-07 - 0.006188 9.159e-06 3.341e-05 0.0001704 3.907e-05 3.57e-07 - 0.006203 6.9e-06 3.635e-05 0.0001653 3.794e-05 4.136e-07 - 0.006219 5.197e-06 3.942e-05 0.0001596 3.654e-05 4.743e-07 - 0.006234 3.907e-06 4.258e-05 0.0001532 3.49e-05 5.378e-07 - 0.00625 2.924e-06 4.576e-05 0.0001462 3.302e-05 6.026e-07 - 0.006266 2.174e-06 4.885e-05 0.0001385 3.092e-05 6.663e-07 - 0.006281 1.603e-06 5.173e-05 0.0001301 2.863e-05 7.264e-07 - 0.006297 1.168e-06 5.422e-05 0.0001211 2.619e-05 7.798e-07 - 0.006313 8.394e-07 5.612e-05 0.0001116 2.364e-05 8.234e-07 - 0.006328 5.931e-07 5.721e-05 0.0001015 2.102e-05 8.541e-07 - 0.006344 4.108e-07 5.727e-05 9.109e-05 1.838e-05 8.691e-07 - 0.006359 2.779e-07 5.611e-05 8.046e-05 1.579e-05 8.666e-07 - 0.006375 1.83e-07 5.364e-05 6.983e-05 1.329e-05 8.456e-07 - 0.006391 1.169e-07 4.985e-05 5.943e-05 1.096e-05 8.069e-07 - 0.006406 7.233e-08 4.492e-05 4.951e-05 8.819e-06 7.524e-07 - 0.006414 5.594e-08 4.212e-05 4.481e-05 7.84e-06 7.206e-07 - 0.006422 4.285e-08 3.916e-05 4.033e-05 6.926e-06 6.862e-07 - 0.00643 3.25e-08 3.609e-05 3.607e-05 6.078e-06 6.499e-07 - 0.006438 2.44e-08 3.296e-05 3.207e-05 5.298e-06 6.122e-07 - 0.006445 1.812e-08 2.982e-05 2.833e-05 4.586e-06 5.737e-07 - 0.006453 1.33e-08 2.674e-05 2.487e-05 3.943e-06 5.349e-07 - 0.006461 9.658e-09 2.375e-05 2.17e-05 3.367e-06 4.965e-07 - 0.006469 6.928e-09 2.09e-05 1.881e-05 2.854e-06 4.588e-07 - 0.006477 4.906e-09 1.822e-05 1.62e-05 2.402e-06 4.223e-07 - 0.006484 3.421e-09 1.575e-05 1.387e-05 2.008e-06 3.873e-07 - 0.0065 1.644e-09 1.146e-05 9.979e-06 1.378e-06 3.226e-07 - 0.006516 7.554e-10 8.055e-06 7.013e-06 9.207e-07 2.661e-07 - 0.006531 3.323e-10 5.481e-06 4.816e-06 5.996e-07 2.181e-07 - 0.006547 1.402e-10 3.612e-06 3.234e-06 3.806e-07 1.779e-07 - 0.006563 5.684e-11 2.307e-06 2.125e-06 2.355e-07 1.448e-07 - 0.006578 2.2e-11 1.425e-06 1.364e-06 1.416e-07 1.176e-07 - 0.006594 7.64e-12 8.443e-07 8.519e-07 8.193e-08 9.538e-08 - 0.006625 1.187e-12 3.004e-07 3.362e-07 2.834e-08 6.302e-08 - 0.006656 1.707e-13 9.999e-08 1.271e-07 9.275e-09 4.149e-08 - 0.006688 2.344e-14 3.143e-08 4.652e-08 2.895e-09 2.722e-08 - 0.006719 3.173e-15 9.44e-09 1.663e-08 8.697e-10 1.785e-08 - 0.00675 4.384e-16 2.739e-09 5.856e-09 2.535e-10 1.176e-08 - 0.006781 6.463e-17 7.759e-10 2.046e-09 7.224e-11 7.827e-09 - 0.006813 1.066e-17 2.171e-10 7.136e-10 2.028e-11 5.292e-09 - 0.006844 2.03e-18 6.061e-11 2.499e-10 5.648e-12 3.651e-09 - 0.006875 4.463e-19 1.705e-11 8.811e-11 1.569e-12 2.574e-09 - 0.006906 1.089e-19 4.834e-12 3.107e-11 4.327e-13 1.853e-09 - 0.006938 2.456e-20 1.231e-12 1.007e-11 1.031e-13 1.357e-09 - 0.007 2.875e-21 1.55e-13 1.709e-12 1.202e-14 7.719e-10 - 0.007062 4.419e-22 2.4e-14 3.434e-13 1.753e-15 4.492e-10 - 0.007094 1.523e-22 8.381e-15 1.399e-13 5.696e-16 3.42e-10 - 0.007125 5.603e-23 3.058e-15 5.858e-14 1.92e-16 2.599e-10 - 0.007156 2.263e-23 1.158e-15 2.525e-14 6.749e-17 1.968e-10 - 0.007187 1.042e-23 4.536e-16 1.121e-14 2.486e-17 1.482e-10 - 0.007219 5.636e-24 1.833e-16 5.138e-15 9.629e-18 1.108e-10 - 0.00725 3.589e-24 7.621e-17 2.432e-15 3.936e-18 8.223e-11 - 0.007281 2.634e-24 3.258e-17 1.191e-15 1.702e-18 6.044e-11 - 0.007312 2.191e-24 1.431e-17 6.037e-16 7.799e-19 4.396e-11 - 0.007344 2.111e-24 6.448e-18 3.172e-16 3.794e-19 3.161e-11 - 0.007375 2.511e-24 2.98e-18 1.728e-16 1.96e-19 2.243e-11 - 0.007406 3.439e-24 1.412e-18 9.772e-17 1.076e-19 1.57e-11 - 0.007437 8.249e-25 6.858e-19 5.735e-17 6.274e-20 1.082e-11 - 0.007469 4.801e-25 3.41e-19 3.495e-17 3.881e-20 7.348e-12 - 0.0075 5.298e-25 1.735e-19 2.21e-17 2.544e-20 4.913e-12 - 0.007531 1.078e-24 9.032e-20 1.449e-17 1.763e-20 3.238e-12 - 0.007562 1.776e-24 4.803e-20 9.845e-18 1.287e-20 2.105e-12 - 0.007594 2.938e-24 2.608e-20 6.917e-18 9.853e-21 1.354e-12 - 0.007625 4.024e-24 1.445e-20 5.017e-18 7.864e-21 8.62e-13 - 0.007656 5.167e-24 8.152e-21 3.748e-18 6.497e-21 5.446e-13 - 0.007687 6.394e-24 4.684e-21 2.876e-18 5.517e-21 3.417e-13 - 0.007719 7.688e-24 2.734e-21 2.26e-18 4.781e-21 2.128e-13 - 0.00775 9.007e-24 1.62e-21 1.814e-18 4.203e-21 1.315e-13 - 0.007781 1.03e-23 9.73e-22 1.481e-18 3.728e-21 8.057e-14 - 0.007812 1.151e-23 5.923e-22 1.228e-18 3.324e-21 4.897e-14 - 0.007844 1.259e-23 3.651e-22 1.029e-18 2.97e-21 2.956e-14 - 0.007875 1.35e-23 2.277e-22 8.706e-19 2.653e-21 1.777e-14 - 0.007906 1.421e-23 1.435e-22 7.411e-19 2.366e-21 1.067e-14 - 0.007938 1.47e-23 9.133e-23 6.337e-19 2.104e-21 6.415e-15 - 0.007969 1.498e-23 5.863e-23 5.432e-19 1.864e-21 3.874e-15 - 0.008 1.504e-23 3.79e-23 4.662e-19 1.645e-21 2.354e-15 - 0.008031 1.49e-23 2.465e-23 4.001e-19 1.446e-21 1.437e-15 - 0.008063 1.458e-23 1.61e-23 3.431e-19 1.265e-21 8.768e-16 - 0.008125 1.347e-23 6.938e-24 2.495e-19 9.472e-22 3.616e-16 - 0.008156 1.275e-23 4.563e-24 2.121e-19 8.151e-22 2.295e-16 - 0.008188 1.194e-23 3.008e-24 1.798e-19 6.981e-22 1.471e-16 - 0.008219 1.109e-23 1.987e-24 1.52e-19 5.951e-22 9.504e-17 - 0.00825 1.022e-23 1.315e-24 1.281e-19 5.053e-22 6.173e-17 - 0.008313 8.428e-24 5.783e-25 8.974e-20 3.578e-22 2.847e-17 - 0.008375 6.774e-24 3.486e-25 6.196e-20 2.489e-22 1.375e-17 - 0.008438 5.337e-24 1.142e-25 4.235e-20 1.712e-22 6.934e-18 - 0.0085 4.153e-24 5.235e-26 2.891e-20 1.173e-22 3.591e-18 - 0.008625 2.423e-24 1.2e-26 1.345e-20 5.487e-23 1.255e-18 - 0.00875 1.401e-24 3.007e-27 6.32e-21 2.586e-23 4.695e-19 - 0.009 4.551e-25 2.55e-28 1.513e-21 6.198e-24 1.084e-19 - 0.00925 1.429e-25 2.231e-29 3.44e-22 1.41e-24 2.647e-20 - 0.0095 5.067e-26 2.326e-30 8.586e-23 3.522e-25 6.403e-21 - 0.01 1.006e-26 6.865e-32 1.058e-23 4.342e-26 6.358e-22 - 0.011 6.119e-28 2.498e-34 4.273e-25 1.753e-27 2.358e-23 - 0.012 2.983e-29 6.567e-37 1.456e-26 5.975e-29 8.125e-25 - 0.013 1.272e-30 1.377e-39 4.397e-28 1.804e-30 2.629e-26 - 0.014 7.143e-32 3.938e-42 1.567e-29 6.431e-32 7.411e-28 - 0.016 1.239e-33 1.32e-45 1.874e-31 7.69e-34 7.597e-30 - 0.018 1.891e-35 3.815e-49 2.08e-33 8.535e-36 7.599e-32 - 0.02 2.254e-37 7.693e-51 2.255e-35 9.251e-38 1.77e-33 - -------------------------------------------------------------------------------- - z NH NH2 NH3 NNH NO -------------------------------------------------------------------------------- - 0 -2.118e-15 2.586e-14 1.014e-12 -3.693e-30 5.295e-12 - 0.0005 -2.11e-15 2.597e-14 7.896e-12 -2.824e-29 4.106e-11 - 0.001 -2.071e-15 2.652e-14 6.084e-11 -8.548e-29 3.151e-10 - 0.0015 -1.916e-15 2.929e-14 4.531e-10 -2.423e-28 2.337e-09 - 0.002 -1.426e-15 4.23e-14 3.176e-09 -3.866e-28 1.632e-08 - 0.0025 -5.182e-16 9.81e-14 2.027e-08 5.834e-27 1.037e-07 - 0.00275 -1.441e-16 1.838e-13 5.713e-08 4.154e-26 2.917e-07 - 0.003 8.44e-17 3.734e-13 1.653e-07 2.854e-25 8.424e-07 - 0.00325 4.643e-16 7.538e-13 4.459e-07 2.584e-24 2.274e-06 - 0.003375 1.3e-15 1.061e-12 7.184e-07 1.141e-23 3.674e-06 - 0.0035 4.193e-15 1.469e-12 1.126e-06 6.873e-23 5.791e-06 - 0.003562 8.588e-15 1.72e-12 1.394e-06 1.967e-22 7.203e-06 - 0.003625 1.776e-14 2.003e-12 1.707e-06 6.028e-22 8.871e-06 - 0.003687 3.703e-14 2.321e-12 2.063e-06 1.945e-21 1.08e-05 - 0.00375 7.66e-14 2.676e-12 2.46e-06 6.439e-21 1.298e-05 - 0.003781 1.116e-13 2.874e-12 2.674e-06 1.187e-20 1.417e-05 - 0.003812 1.609e-13 3.085e-12 2.898e-06 2.181e-20 1.543e-05 - 0.003844 2.304e-13 3.312e-12 3.13e-06 3.994e-20 1.675e-05 - 0.003875 3.278e-13 3.557e-12 3.369e-06 7.269e-20 1.813e-05 - 0.003906 4.632e-13 3.824e-12 3.614e-06 1.312e-19 1.956e-05 - 0.003938 6.505e-13 4.116e-12 3.865e-06 2.347e-19 2.104e-05 - 0.004 1.224e-12 4.781e-12 4.374e-06 7.126e-19 2.409e-05 - 0.004063 2.253e-12 5.624e-12 4.896e-06 2.038e-18 2.73e-05 - 0.004125 4.046e-12 6.737e-12 5.424e-06 5.454e-18 3.063e-05 - 0.004188 7.089e-12 8.264e-12 5.956e-06 1.366e-17 3.408e-05 - 0.004219 9.4e-12 9.287e-12 6.226e-06 2.121e-17 3.587e-05 - 0.00425 1.236e-11 1.052e-11 6.494e-06 3.25e-17 3.767e-05 - 0.004281 1.615e-11 1.201e-11 6.762e-06 4.927e-17 3.95e-05 - 0.004313 2.098e-11 1.383e-11 7.028e-06 7.406e-17 4.134e-05 - 0.004344 2.709e-11 1.607e-11 7.292e-06 1.107e-16 4.32e-05 - 0.004375 3.477e-11 1.884e-11 7.554e-06 1.649e-16 4.507e-05 - 0.004406 4.438e-11 2.229e-11 7.813e-06 2.457e-16 4.696e-05 - 0.004438 5.632e-11 2.661e-11 8.07e-06 3.667e-16 4.885e-05 - 0.004469 7.105e-11 3.203e-11 8.324e-06 5.494e-16 5.076e-05 - 0.0045 8.909e-11 3.887e-11 8.574e-06 8.279e-16 5.267e-05 - 0.004563 1.362e-10 5.764e-11 9.059e-06 1.881e-15 5.646e-05 - 0.004625 2.039e-10 8.761e-11 9.53e-06 4.296e-15 6.026e-05 - 0.004688 2.98e-10 1.352e-10 9.986e-06 9.686e-15 6.406e-05 - 0.00475 4.251e-10 2.098e-10 1.043e-05 2.127e-14 6.782e-05 - 0.004813 5.921e-10 3.259e-10 1.085e-05 4.515e-14 7.155e-05 - 0.004875 8.058e-10 5.038e-10 1.126e-05 9.225e-14 7.52e-05 - 0.004938 1.073e-09 7.735e-10 1.165e-05 1.815e-13 7.876e-05 - 0.005 1.398e-09 1.178e-09 1.202e-05 3.445e-13 8.22e-05 - 0.005062 1.787e-09 1.779e-09 1.238e-05 6.327e-13 8.551e-05 - 0.005125 2.243e-09 2.665e-09 1.272e-05 1.129e-12 8.865e-05 - 0.005187 2.768e-09 3.965e-09 1.304e-05 1.965e-12 9.162e-05 - 0.00525 3.363e-09 5.866e-09 1.334e-05 3.344e-12 9.44e-05 - 0.005312 4.029e-09 8.637e-09 1.362e-05 5.581e-12 9.7e-05 - 0.005375 4.774e-09 1.267e-08 1.387e-05 9.16e-12 9.944e-05 - 0.005437 5.617e-09 1.852e-08 1.409e-05 1.481e-11 0.0001017 - 0.005469 6.094e-09 2.247e-08 1.419e-05 1.879e-11 0.0001028 - 0.0055 6.615e-09 2.723e-08 1.428e-05 2.376e-11 0.0001039 - 0.005531 7.194e-09 3.296e-08 1.436e-05 2.996e-11 0.0001049 - 0.005562 7.847e-09 3.986e-08 1.442e-05 3.767e-11 0.000106 - 0.005594 8.599e-09 4.818e-08 1.447e-05 4.724e-11 0.000107 - 0.005625 9.48e-09 5.817e-08 1.45e-05 5.906e-11 0.000108 - 0.005656 1.053e-08 7.015e-08 1.452e-05 7.365e-11 0.000109 - 0.005687 1.181e-08 8.447e-08 1.451e-05 9.157e-11 0.0001101 - 0.005719 1.337e-08 1.016e-07 1.447e-05 1.135e-10 0.0001111 - 0.00575 1.532e-08 1.219e-07 1.441e-05 1.404e-10 0.0001122 - 0.005781 1.775e-08 1.46e-07 1.431e-05 1.732e-10 0.0001133 - 0.005812 2.082e-08 1.745e-07 1.418e-05 2.132e-10 0.0001145 - 0.005844 2.472e-08 2.081e-07 1.401e-05 2.623e-10 0.0001158 - 0.005875 2.966e-08 2.474e-07 1.378e-05 3.224e-10 0.0001172 - 0.005906 3.593e-08 2.932e-07 1.351e-05 3.962e-10 0.0001187 - 0.005938 4.388e-08 3.461e-07 1.317e-05 4.869e-10 0.0001203 - 0.005969 5.39e-08 4.062e-07 1.277e-05 5.982e-10 0.0001221 - 0.006 6.641e-08 4.736e-07 1.229e-05 7.343e-10 0.0001242 - 0.006031 8.184e-08 5.474e-07 1.174e-05 8.997e-10 0.0001264 - 0.006063 1.005e-07 6.261e-07 1.111e-05 1.099e-09 0.000129 - 0.006078 1.112e-07 6.665e-07 1.076e-05 1.214e-09 0.0001304 - 0.006094 1.228e-07 7.07e-07 1.04e-05 1.339e-09 0.0001319 - 0.006109 1.353e-07 7.473e-07 1.002e-05 1.474e-09 0.0001335 - 0.006125 1.486e-07 7.866e-07 9.614e-06 1.621e-09 0.0001352 - 0.006141 1.626e-07 8.245e-07 9.195e-06 1.78e-09 0.000137 - 0.006156 1.774e-07 8.603e-07 8.762e-06 1.951e-09 0.000139 - 0.006172 1.926e-07 8.933e-07 8.315e-06 2.135e-09 0.0001411 - 0.006188 2.083e-07 9.228e-07 7.856e-06 2.332e-09 0.0001433 - 0.006203 2.241e-07 9.481e-07 7.389e-06 2.542e-09 0.0001458 - 0.006219 2.4e-07 9.685e-07 6.914e-06 2.765e-09 0.0001483 - 0.006234 2.555e-07 9.834e-07 6.436e-06 3.002e-09 0.0001511 - 0.00625 2.704e-07 9.92e-07 5.957e-06 3.252e-09 0.000154 - 0.006266 2.844e-07 9.937e-07 5.48e-06 3.516e-09 0.0001572 - 0.006281 2.97e-07 9.882e-07 5.009e-06 3.792e-09 0.0001605 - 0.006297 3.08e-07 9.748e-07 4.546e-06 4.079e-09 0.000164 - 0.006313 3.17e-07 9.535e-07 4.096e-06 4.377e-09 0.0001677 - 0.006328 3.235e-07 9.24e-07 3.661e-06 4.684e-09 0.0001715 - 0.006344 3.272e-07 8.865e-07 3.245e-06 4.997e-09 0.0001755 - 0.006359 3.277e-07 8.416e-07 2.85e-06 5.313e-09 0.0001795 - 0.006375 3.247e-07 7.898e-07 2.481e-06 5.628e-09 0.0001836 - 0.006391 3.182e-07 7.322e-07 2.139e-06 5.938e-09 0.0001877 - 0.006406 3.081e-07 6.702e-07 1.825e-06 6.238e-09 0.0001916 - 0.006414 3.018e-07 6.381e-07 1.68e-06 6.382e-09 0.0001935 - 0.006422 2.946e-07 6.056e-07 1.542e-06 6.522e-09 0.0001953 - 0.00643 2.867e-07 5.728e-07 1.412e-06 6.657e-09 0.0001971 - 0.006438 2.781e-07 5.399e-07 1.29e-06 6.786e-09 0.0001987 - 0.006445 2.688e-07 5.072e-07 1.176e-06 6.908e-09 0.0002003 - 0.006453 2.59e-07 4.749e-07 1.068e-06 7.024e-09 0.0002018 - 0.006461 2.487e-07 4.432e-07 9.687e-07 7.133e-09 0.0002032 - 0.006469 2.381e-07 4.122e-07 8.762e-07 7.233e-09 0.0002044 - 0.006477 2.272e-07 3.822e-07 7.907e-07 7.326e-09 0.0002056 - 0.006484 2.161e-07 3.533e-07 7.119e-07 7.41e-09 0.0002066 - 0.0065 1.936e-07 2.991e-07 5.734e-07 7.553e-09 0.0002082 - 0.006516 1.715e-07 2.503e-07 4.58e-07 7.661e-09 0.0002094 - 0.006531 1.502e-07 2.074e-07 3.631e-07 7.733e-09 0.00021 - 0.006547 1.303e-07 1.702e-07 2.859e-07 7.77e-09 0.0002101 - 0.006563 1.12e-07 1.386e-07 2.236e-07 7.774e-09 0.0002097 - 0.006578 9.556e-08 1.12e-07 1.739e-07 7.748e-09 0.000209 - 0.006594 8.093e-08 8.991e-08 1.345e-07 7.693e-09 0.0002079 - 0.006625 5.714e-08 5.749e-08 8.053e-08 7.504e-09 0.0002047 - 0.006656 3.966e-08 3.631e-08 4.782e-08 7.232e-09 0.0002005 - 0.006688 2.722e-08 2.277e-08 2.831e-08 6.897e-09 0.0001957 - 0.006719 1.86e-08 1.423e-08 1.678e-08 6.516e-09 0.0001904 - 0.00675 1.274e-08 8.882e-09 9.985e-09 6.104e-09 0.0001848 - 0.006781 8.816e-09 5.552e-09 5.982e-09 5.675e-09 0.0001791 - 0.006813 6.204e-09 3.48e-09 3.614e-09 5.238e-09 0.0001734 - 0.006844 4.47e-09 2.191e-09 2.203e-09 4.802e-09 0.0001676 - 0.006875 3.312e-09 1.385e-09 1.357e-09 4.374e-09 0.0001618 - 0.006906 2.528e-09 8.799e-10 8.419e-10 3.958e-09 0.0001561 - 0.006938 1.983e-09 5.592e-10 5.233e-10 3.559e-09 0.0001505 - 0.007 1.336e-09 2.454e-10 2.258e-10 2.816e-09 0.0001394 - 0.007062 9.505e-10 1.137e-10 1.046e-10 2.167e-09 0.0001286 - 0.007094 8.069e-10 7.756e-11 7.133e-11 1.882e-09 0.0001235 - 0.007125 6.859e-10 5.368e-11 4.952e-11 1.622e-09 0.0001184 - 0.007156 5.821e-10 3.765e-11 3.497e-11 1.386e-09 0.0001134 - 0.007187 4.919e-10 2.674e-11 2.513e-11 1.174e-09 0.0001086 - 0.007219 4.133e-10 1.921e-11 1.836e-11 9.856e-10 0.0001038 - 0.00725 3.447e-10 1.395e-11 1.364e-11 8.189e-10 9.917e-05 - 0.007281 2.851e-10 1.023e-11 1.029e-11 6.73e-10 9.464e-05 - 0.007312 2.335e-10 7.568e-12 7.895e-12 5.465e-10 9.021e-05 - 0.007344 1.894e-10 5.649e-12 6.151e-12 4.381e-10 8.588e-05 - 0.007375 1.519e-10 4.251e-12 4.866e-12 3.463e-10 8.166e-05 - 0.007406 1.205e-10 3.224e-12 3.909e-12 2.695e-10 7.754e-05 - 0.007437 9.442e-11 2.463e-12 3.189e-12 2.063e-10 7.352e-05 - 0.007469 7.315e-11 1.896e-12 2.639e-12 1.549e-10 6.959e-05 - 0.0075 5.605e-11 1.468e-12 2.216e-12 1.141e-10 6.575e-05 - 0.007531 4.252e-11 1.144e-12 1.887e-12 8.212e-11 6.199e-05 - 0.007562 3.199e-11 8.971e-13 1.628e-12 5.771e-11 5.829e-05 - 0.007594 2.392e-11 7.066e-13 1.421e-12 3.949e-11 5.465e-05 - 0.007625 1.781e-11 5.59e-13 1.254e-12 2.626e-11 5.106e-05 - 0.007656 1.321e-11 4.438e-13 1.117e-12 1.692e-11 4.75e-05 - 0.007687 9.766e-12 3.537e-13 1.004e-12 1.054e-11 4.399e-05 - 0.007719 7.18e-12 2.829e-13 9.079e-13 6.329e-12 4.053e-05 - 0.00775 5.233e-12 2.272e-13 8.259e-13 3.657e-12 3.714e-05 - 0.007781 3.767e-12 1.834e-13 7.547e-13 2.03e-12 3.385e-05 - 0.007812 2.668e-12 1.49e-13 6.917e-13 1.08e-12 3.071e-05 - 0.007844 1.854e-12 1.218e-13 6.353e-13 5.511e-13 2.774e-05 - 0.007875 1.262e-12 1.004e-13 5.843e-13 2.7e-13 2.497e-05 - 0.007906 8.42e-13 8.329e-14 5.375e-13 1.274e-13 2.241e-05 - 0.007938 5.505e-13 6.961e-14 4.943e-13 5.831e-14 2.007e-05 - 0.007969 3.531e-13 5.856e-14 4.542e-13 2.608e-14 1.793e-05 - 0.008 2.226e-13 4.955e-14 4.167e-13 1.152e-14 1.6e-05 - 0.008031 1.378e-13 4.214e-14 3.817e-13 5.063e-15 1.424e-05 - 0.008063 8.358e-14 3.6e-14 3.488e-13 2.207e-15 1.266e-05 - 0.008125 3.126e-14 2.653e-14 2.88e-13 4.565e-16 9.902e-06 - 0.008156 1.838e-14 2.289e-14 2.61e-13 2.037e-16 8.742e-06 - 0.008188 1.074e-14 1.98e-14 2.358e-13 9.2e-17 7.702e-06 - 0.008219 6.222e-15 1.718e-14 2.124e-13 4.19e-17 6.771e-06 - 0.00825 3.553e-15 1.493e-14 1.908e-13 1.919e-17 5.942e-06 - 0.008313 1.225e-15 1.134e-14 1.519e-13 4.229e-18 4.529e-06 - 0.008375 4.202e-16 8.676e-15 1.195e-13 9.849e-19 3.423e-06 - 0.008438 1.472e-16 6.68e-15 9.306e-14 2.502e-19 2.571e-06 - 0.0085 5.263e-17 5.178e-15 7.201e-14 7.086e-20 1.927e-06 - 0.008625 9.701e-18 3.18e-15 4.228e-14 8.307e-21 1.074e-06 - 0.00875 2.164e-18 1.989e-15 2.465e-14 1.455e-21 6.003e-07 - 0.009 2.263e-19 8.268e-16 8.406e-15 1.147e-22 1.929e-07 - 0.00925 2.988e-20 3.454e-16 2.766e-15 1.524e-23 6.007e-08 - 0.0095 4.883e-21 1.517e-16 9.688e-16 2.83e-24 2.005e-08 - 0.01 2.748e-22 3.811e-17 1.796e-16 2.049e-25 3.504e-09 - 0.011 2.369e-24 3.598e-18 1.159e-17 2.703e-27 2.111e-10 - 0.012 1.504e-26 2.906e-19 6.353e-19 3.025e-29 1.078e-11 - 0.013 7.809e-29 2.115e-20 3.109e-20 3.041e-31 4.912e-13 - 0.014 4.963e-31 1.777e-21 1.777e-21 4.088e-33 2.619e-14 - 0.016 4.688e-34 5.219e-23 3.471e-23 7.412e-36 4.756e-16 - 0.018 3.32e-37 1.426e-24 6.298e-25 1.178e-38 8.022e-18 - 0.02 1.041e-38 3.807e-26 1.116e-26 1.939e-40 1.322e-19 - -------------------------------------------------------------------------------- - z NO2 N2O HNO CN HCN -------------------------------------------------------------------------------- - 0 2.767e-13 -2.274e-14 2.79e-15 2.55e-18 2.389e-13 - 0.0005 2.587e-12 -5.726e-15 2.907e-15 1.94e-17 2.869e-12 - 0.001 2.383e-11 1.665e-13 3.819e-15 1.014e-16 3.087e-11 - 0.0015 2.118e-10 1.844e-12 1.063e-14 4.196e-16 3.176e-10 - 0.002 1.767e-09 1.71e-11 5.818e-14 1.208e-15 3.059e-09 - 0.0025 1.337e-08 1.421e-10 3.577e-13 1.625e-15 2.665e-08 - 0.00275 4.269e-08 4.869e-10 1.004e-12 1.198e-15 9.476e-08 - 0.003 1.415e-07 1.742e-09 2.905e-12 4.479e-16 3.529e-07 - 0.00325 4.335e-07 5.741e-09 7.839e-12 7.195e-17 1.206e-06 - 0.003375 7.486e-07 1.034e-08 1.263e-11 1.446e-17 2.217e-06 - 0.0035 1.258e-06 1.817e-08 1.982e-11 2.135e-18 3.968e-06 - 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4.407e-11 - 0.006375 5.266e-07 0.705 0.01285 7.447e-12 2.417e-11 - 0.006391 5.513e-07 0.7058 0.01287 4.191e-12 1.271e-11 - 0.006406 5.696e-07 0.7065 0.01288 2.247e-12 6.418e-12 - 0.006414 5.759e-07 0.7069 0.01289 1.599e-12 4.433e-12 - 0.006422 5.801e-07 0.7072 0.0129 1.121e-12 3.024e-12 - 0.00643 5.82e-07 0.7076 0.0129 7.743e-13 2.035e-12 - 0.006438 5.817e-07 0.708 0.01291 5.265e-13 1.35e-12 - 0.006445 5.791e-07 0.7083 0.01292 3.523e-13 8.827e-13 - 0.006453 5.742e-07 0.7087 0.01293 2.32e-13 5.686e-13 - 0.006461 5.671e-07 0.709 0.01293 1.502e-13 3.606e-13 - 0.006469 5.579e-07 0.7094 0.01294 9.555e-14 2.25e-13 - 0.006477 5.467e-07 0.7097 0.01295 5.957e-14 1.377e-13 - 0.006484 5.338e-07 0.71 0.01295 3.614e-14 8.193e-14 - 0.0065 5.032e-07 0.7107 0.01297 1.344e-14 2.957e-14 - 0.006516 4.678e-07 0.7114 0.01298 4.703e-15 1.006e-14 - 0.006531 4.293e-07 0.712 0.01299 1.555e-15 3.24e-15 - 0.006547 3.893e-07 0.7127 0.01301 4.888e-16 9.936e-16 - 0.006563 3.491e-07 0.7133 0.01302 1.467e-16 2.914e-16 - 0.006578 3.099e-07 0.7139 0.01303 4.185e-17 8.138e-17 - 0.006594 2.726e-07 0.7146 0.01304 1.011e-17 1.908e-17 - 0.006625 2.061e-07 0.7158 0.01307 9.868e-19 1.84e-18 - 0.006656 1.515e-07 0.717 0.01309 8.977e-20 1.685e-19 - 0.006688 1.087e-07 0.7182 0.01312 7.848e-21 1.508e-20 - 0.006719 7.653e-08 0.7193 0.01314 6.731e-22 1.344e-21 - 0.00675 5.306e-08 0.7204 0.01316 5.745e-23 1.21e-22 - 0.006781 3.634e-08 0.7215 0.01318 4.922e-24 1.11e-23 - 0.006813 2.467e-08 0.7226 0.01321 4.235e-25 1.047e-24 - 0.006844 1.664e-08 0.7236 0.01323 3.578e-26 1.022e-25 - 0.006875 1.118e-08 0.7247 0.01325 2.673e-27 1.04e-26 - 0.006906 7.474e-09 0.7256 0.01327 7.637e-29 1.103e-27 - 0.006938 4.97e-09 0.7266 0.01329 -4.092e-29 9.2e-29 - 0.007 2.337e-09 0.7284 0.01332 -7.547e-30 3.352e-30 - 0.007062 1.139e-09 0.7301 0.01336 -1.28e-30 1.769e-31 - 0.007094 7.925e-10 0.7309 0.01337 -4.421e-31 1.099e-31 - 0.007125 5.574e-10 0.7317 0.01339 -9.952e-32 6.166e-31 - 0.007156 3.966e-10 0.7325 0.0134 3.182e-31 3.989e-30 - 0.007187 2.858e-10 0.7332 0.01342 1.992e-30 2.404e-29 - 0.007219 2.087e-10 0.734 0.01343 9.827e-30 1.339e-28 - 0.00725 1.545e-10 0.7347 0.01345 4.469e-29 6.871e-28 - 0.007281 1.16e-10 0.7353 0.01346 2.129e-28 3.241e-27 - 0.007312 8.825e-11 0.736 0.01347 2.209e-27 1.401e-26 - 0.007344 6.803e-11 0.7366 0.01349 7.514e-26 5.537e-26 - 0.007375 5.307e-11 0.7373 0.0135 3.393e-24 1.982e-25 - 0.007406 4.182e-11 0.7379 0.01351 1.515e-22 5.698e-25 - 0.007437 3.324e-11 0.7385 0.01352 1.245e-24 -1.28e-25 - 0.007469 2.659e-11 0.7391 0.01353 -3.607e-23 1.328e-25 - 0.0075 2.136e-11 0.7396 0.01354 -1.503e-24 -1.12e-26 - 0.007531 1.721e-11 0.7402 0.01356 -2.165e-23 1.798e-25 - 0.007562 1.388e-11 0.7408 0.01357 1.75e-24 -9.487e-26 - 0.007594 1.12e-11 0.7413 0.01358 6.865e-26 -3.991e-25 - 0.007625 9.024e-12 0.7418 0.01359 -1.026e-26 -8.31e-25 - 0.007656 7.259e-12 0.7424 0.0136 -2.405e-26 -1.467e-24 - 0.007687 5.826e-12 0.7429 0.01361 -3.929e-26 -2.375e-24 - 0.007719 4.662e-12 0.7434 0.01362 -6.171e-26 -3.606e-24 - 0.00775 3.715e-12 0.7439 0.01363 -9.491e-26 -5.191e-24 - 0.007781 2.946e-12 0.7444 0.01364 -1.428e-25 -7.136e-24 - 0.007812 2.322e-12 0.7449 0.01364 -2.075e-25 -9.427e-24 - 0.007844 1.816e-12 0.7454 0.01365 -2.864e-25 -1.203e-23 - 0.007875 1.41e-12 0.7459 0.01366 -3.702e-25 -1.488e-23 - 0.007906 1.084e-12 0.7463 0.01367 -4.461e-25 -1.793e-23 - 0.007938 8.264e-13 0.7468 0.01368 -5.025e-25 -2.111e-23 - 0.007969 6.239e-13 0.7472 0.01369 -5.322e-25 -2.436e-23 - 0.008 4.666e-13 0.7477 0.01369 -5.302e-25 -2.761e-23 - 0.008031 3.458e-13 0.7481 0.0137 -4.907e-25 -3.081e-23 - 0.008063 2.541e-13 0.7485 0.01371 -4.032e-25 -3.392e-23 - 0.008125 1.347e-13 0.7493 0.01372 -3.43e-26 -3.982e-23 - 0.008156 9.652e-14 0.7497 0.01373 3.401e-25 2.822e-23 - 0.008188 6.874e-14 0.75 0.01373 2.7e-25 2.33e-23 - 0.008219 4.872e-14 0.7504 0.01374 2.103e-25 1.918e-23 - 0.00825 3.442e-14 0.7507 0.01375 1.621e-25 1.574e-23 - 0.008313 1.742e-14 0.7513 0.01375 9.419e-26 1.045e-23 - 0.008375 8.81e-15 0.7519 0.01376 5.393e-26 6.823e-24 - 0.008438 4.492e-15 0.7523 0.01377 3.085e-26 4.412e-24 - 0.0085 2.323e-15 0.7527 0.01377 1.788e-26 2.858e-24 - 0.008625 7.668e-16 0.7533 0.01378 6.535e-27 1.212e-24 - 0.00875 2.758e-16 0.7537 0.01379 2.513e-27 5.235e-25 - 0.009 6.08e-17 0.754 0.01379 4.916e-28 1.102e-25 - 0.00925 1.454e-17 0.7542 0.01379 9.505e-29 2.195e-26 - 0.0095 3.915e-18 0.7542 0.01379 2.063e-29 4.845e-27 - 0.01 5.44e-19 0.7542 0.01379 2.195e-30 5.182e-28 - 0.011 2.551e-20 0.7543 0.01379 7.601e-32 1.788e-29 - 0.012 1.012e-21 0.7543 0.01379 2.22e-33 5.199e-31 - 0.013 3.565e-23 0.7543 0.01379 5.735e-35 1.337e-32 - 0.014 1.478e-24 0.7543 0.01379 1.753e-36 4.069e-34 - 0.016 2.067e-26 0.7543 0.01379 1.79e-38 4.135e-36 - 0.018 2.683e-28 0.7543 0.01379 1.696e-40 3.9e-38 - 0.02 3.401e-30 0.7543 0.01379 1.569e-42 3.593e-40 - -------------------------------------------------------------------------------- - z CH2CHO CH3CHO -------------------------------------------------------------------------------- - 0 2.156e-16 4.862e-15 - 0.0005 3.372e-15 1.602e-14 - 0.001 4.114e-14 1.497e-13 - 0.0015 4.748e-13 1.689e-12 - 0.002 5.118e-12 1.823e-11 - 0.0025 4.978e-11 1.78e-10 - 0.00275 1.93e-10 6.917e-10 - 0.003 7.896e-10 2.838e-09 - 0.00325 2.957e-09 1.063e-08 - 0.003375 5.757e-09 2.061e-08 - 0.0035 1.097e-08 3.902e-08 - 0.003562 1.501e-08 5.316e-08 - 0.003625 2.029e-08 7.153e-08 - 0.003687 2.696e-08 9.457e-08 - 0.00375 3.508e-08 1.225e-07 - 0.003781 3.976e-08 1.387e-07 - 0.003812 4.482e-08 1.561e-07 - 0.003844 5.023e-08 1.749e-07 - 0.003875 5.596e-08 1.949e-07 - 0.003906 6.198e-08 2.161e-07 - 0.003938 6.82e-08 2.384e-07 - 0.004 8.088e-08 2.853e-07 - 0.004063 9.339e-08 3.352e-07 - 0.004125 1.048e-07 3.872e-07 - 0.004188 1.139e-07 4.4e-07 - 0.004219 1.172e-07 4.667e-07 - 0.00425 1.193e-07 4.931e-07 - 0.004281 1.202e-07 5.191e-07 - 0.004313 1.196e-07 5.445e-07 - 0.004344 1.175e-07 5.691e-07 - 0.004375 1.139e-07 5.928e-07 - 0.004406 1.087e-07 6.155e-07 - 0.004438 1.021e-07 6.37e-07 - 0.004469 9.441e-08 6.573e-07 - 0.0045 8.601e-08 6.762e-07 - 0.004563 6.856e-08 7.097e-07 - 0.004625 5.352e-08 7.381e-07 - 0.004688 4.268e-08 7.615e-07 - 0.00475 3.574e-08 7.804e-07 - 0.004813 3.151e-08 7.948e-07 - 0.004875 2.895e-08 8.048e-07 - 0.004938 2.748e-08 8.104e-07 - 0.005 2.681e-08 8.116e-07 - 0.005062 2.679e-08 8.083e-07 - 0.005125 2.735e-08 8.002e-07 - 0.005187 2.847e-08 7.871e-07 - 0.00525 3.009e-08 7.688e-07 - 0.005312 3.217e-08 7.448e-07 - 0.005375 3.464e-08 7.147e-07 - 0.005437 3.738e-08 6.779e-07 - 0.005469 3.888e-08 6.566e-07 - 0.0055 4.038e-08 6.333e-07 - 0.005531 4.184e-08 6.081e-07 - 0.005562 4.324e-08 5.809e-07 - 0.005594 4.452e-08 5.518e-07 - 0.005625 4.566e-08 5.208e-07 - 0.005656 4.659e-08 4.883e-07 - 0.005687 4.727e-08 4.543e-07 - 0.005719 4.767e-08 4.194e-07 - 0.00575 4.777e-08 3.838e-07 - 0.005781 4.755e-08 3.483e-07 - 0.005812 4.704e-08 3.133e-07 - 0.005844 4.624e-08 2.793e-07 - 0.005875 4.521e-08 2.47e-07 - 0.005906 4.397e-08 2.169e-07 - 0.005938 4.258e-08 1.893e-07 - 0.005969 4.105e-08 1.645e-07 - 0.006 3.941e-08 1.429e-07 - 0.006031 3.77e-08 1.245e-07 - 0.006063 3.593e-08 1.094e-07 - 0.006078 3.504e-08 1.03e-07 - 0.006094 3.415e-08 9.731e-08 - 0.006109 3.324e-08 9.235e-08 - 0.006125 3.233e-08 8.806e-08 - 0.006141 3.142e-08 8.437e-08 - 0.006156 3.052e-08 8.12e-08 - 0.006172 2.961e-08 7.846e-08 - 0.006188 2.87e-08 7.605e-08 - 0.006203 2.78e-08 7.386e-08 - 0.006219 2.689e-08 7.175e-08 - 0.006234 2.598e-08 6.96e-08 - 0.00625 2.505e-08 6.729e-08 - 0.006266 2.409e-08 6.468e-08 - 0.006281 2.309e-08 6.168e-08 - 0.006297 2.203e-08 5.818e-08 - 0.006313 2.088e-08 5.412e-08 - 0.006328 1.961e-08 4.949e-08 - 0.006344 1.82e-08 4.432e-08 - 0.006359 1.664e-08 3.872e-08 - 0.006375 1.494e-08 3.287e-08 - 0.006391 1.311e-08 2.701e-08 - 0.006406 1.121e-08 2.141e-08 - 0.006414 1.026e-08 1.88e-08 - 0.006422 9.308e-09 1.634e-08 - 0.00643 8.381e-09 1.405e-08 - 0.006438 7.487e-09 1.196e-08 - 0.006445 6.633e-09 1.007e-08 - 0.006453 5.829e-09 8.388e-09 - 0.006461 5.079e-09 6.913e-09 - 0.006469 4.39e-09 5.635e-09 - 0.006477 3.762e-09 4.544e-09 - 0.006484 3.199e-09 3.625e-09 - 0.0065 2.271e-09 2.251e-09 - 0.006516 1.568e-09 1.348e-09 - 0.006531 1.056e-09 7.812e-10 - 0.006547 6.939e-10 4.393e-10 - 0.006563 4.459e-10 2.402e-10 - 0.006578 2.796e-10 1.275e-10 - 0.006594 1.697e-10 6.443e-11 - 0.006625 6.491e-11 1.834e-11 - 0.006656 2.381e-11 5.1e-12 - 0.006688 8.457e-12 1.403e-12 - 0.006719 2.939e-12 3.859e-13 - 0.00675 1.009e-12 1.068e-13 - 0.006781 3.448e-13 2.988e-14 - 0.006813 1.182e-13 8.486e-15 - 0.006844 4.092e-14 2.454e-15 - 0.006875 1.436e-14 7.238e-16 - 0.006906 5.073e-15 2.161e-16 - 0.006938 1.655e-15 5.815e-17 - 0.007 2.943e-16 7.946e-18 - 0.007062 6.379e-17 1.341e-18 - 0.007094 2.729e-17 4.897e-19 - 0.007125 1.21e-17 1.864e-19 - 0.007156 5.573e-18 7.406e-20 - 0.007187 2.669e-18 3.078e-20 - 0.007219 1.331e-18 1.34e-20 - 0.00725 6.922e-19 6.116e-21 - 0.007281 3.758e-19 2.933e-21 - 0.007312 2.132e-19 1.484e-21 - 0.007344 1.265e-19 8.01e-22 - 0.007375 7.85e-20 4.787e-22 - 0.007406 5.098e-20 3.22e-22 - 0.007437 3.463e-20 1.313e-22 - 0.007469 2.457e-20 7.222e-23 - 0.0075 1.817e-20 5.595e-23 - 0.007531 1.396e-20 6.579e-23 - 0.007562 1.108e-20 7.132e-23 - 0.007594 9.044e-21 6.791e-23 - 0.007625 7.518e-21 7.726e-23 - 0.007656 6.3e-21 1.009e-22 - 0.007687 5.259e-21 1.416e-22 - 0.007719 4.316e-21 2.03e-22 - 0.00775 3.439e-21 2.895e-22 - 0.007781 2.633e-21 4.058e-22 - 0.007812 1.922e-21 5.562e-22 - 0.007844 1.333e-21 7.446e-22 - 0.007875 8.765e-22 9.743e-22 - 0.007906 5.485e-22 1.248e-21 - 0.007938 3.286e-22 1.567e-21 - 0.007969 1.902e-22 1.932e-21 - 0.008 1.076e-22 2.345e-21 - 0.008031 6.018e-23 2.804e-21 - 0.008063 3.337e-23 3.308e-21 - 0.008125 1.156e-23 4.462e-21 - 0.008156 6.52e-24 3.932e-21 - 0.008188 3.714e-24 3.145e-21 - 0.008219 2.115e-24 2.516e-21 - 0.00825 1.205e-24 2.013e-21 - 0.008313 4.056e-25 1.286e-21 - 0.008375 1.379e-25 8.163e-22 - 0.008438 4.817e-26 5.173e-22 - 0.0085 1.744e-26 3.301e-22 - 0.008625 2.699e-27 1.402e-22 - 0.00875 4.772e-28 6.127e-23 - 0.009 2.554e-29 1.395e-23 - 0.00925 1.692e-30 3.089e-24 - 0.0095 1.532e-31 7.568e-25 - 0.01 4.134e-33 9.202e-26 - 0.011 1.472e-35 3.681e-27 - 0.012 3.904e-38 1.243e-28 - 0.013 8.309e-41 3.719e-30 - 0.014 2.387e-43 1.314e-31 - 0.016 8.253e-47 1.557e-33 - 0.018 2.432e-50 1.712e-35 - 0.02 2.624e-52 1.838e-37 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> oxidizer inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.72 kg/m^2/s - Temperature: 300 K - Mass Fractions: - O2 0.232 - N2 0.7543 - AR 0.01379 - - -Statistics: - - Grid Functions Time Jacobians Time - 8 589 NA 22 NA - 8 820 NA 49 NA - 13 1341 NA 45 NA - 20 2488 NA 45 NA - 30 253 NA 17 NA - 44 61 NA 3 NA - 66 25 NA 2 NA - 106 31 NA 2 NA - 155 24 NA 2 NA - 173 12 NA 1 NA - 178 2 NA 1 NA diff --git a/samples/python/flames/npflame1/runtest b/samples/python/flames/npflame1/runtest deleted file mode 100755 index bbea0cef4..000000000 --- a/samples/python/flames/npflame1/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt npflame1.csv diff_csv.txt diff_out_0.txt npflame1.xml - -########################################################################## -prog=npflame1.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 npflame1_blessed_0.csv npflame1.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "0" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_out_0.txt" - fi -fi - diff --git a/samples/python/flames/stflame1/cleanup b/samples/python/flames/stflame1/cleanup deleted file mode 100755 index 057afda5c..000000000 --- a/samples/python/flames/stflame1/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - stflame1_[1234567].csv output_0.txt diff* h2o2.xml stflame1.xml diff --git a/samples/python/flames/stflame1/output_blessed_0.txt b/samples/python/flames/stflame1/output_blessed_0.txt deleted file mode 100644 index 54f6f4a1b..000000000 --- a/samples/python/flames/stflame1/output_blessed_0.txt +++ /dev/null @@ -1,935 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 373 K - Mass Fractions: - H2 0.01151 - O2 0.1015 - AR 0.887 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flow <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 5066 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 1.142 0 373 0 0.01151 - 0.02 1.028 0 966.2 0 0.007795 - 0.04 0.9134 0 1559 0 0.00408 - 0.06 0.7992 0 2153 0 0.000365 - 0.08 0.685 0 2153 0 0.000365 - 0.1 0.5709 0 2153 0 0.000365 - 0.15 0.2854 0 1894 0 0.000365 - 0.2 0 0 600 0 0.000365 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0.1015 0 0 - 0.02 1.461e-05 0.000152 0.07153 0.000956 0.03256 - 0.04 2.922e-05 0.000304 0.04156 0.001912 0.06512 - 0.06 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.08 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.1 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.15 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.2 4.383e-05 0.000456 0.01159 0.002868 0.09769 - -------------------------------------------------------------------------------- - z HO2 H2O2 AR -------------------------------------------------------------------------------- - 0 0 0 0.887 - 0.02 1.259e-07 4.647e-09 0.887 - 0.04 2.517e-07 9.293e-09 0.887 - 0.06 3.776e-07 1.394e-08 0.887 - 0.08 3.776e-07 1.394e-08 0.887 - 0.1 3.776e-07 1.394e-08 0.887 - 0.15 3.776e-07 1.394e-08 0.887 - 0.2 3.776e-07 1.394e-08 0.887 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> surface <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Temperature: 600 K - -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.5e-05 6.261 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.688e-05 2.914 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 3.204e-05 2.909 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0001155 2.876 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0004161 2.753 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 1 - to resolve H H2 H2O H2O2 HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [10] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [11] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 1 - to resolve H2O2 HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [13] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [14] point grid(s). - -no new points needed in flow -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 5.859e-08 5.244 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.006e-12 5.244 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 3.819e-12 5.244 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.506e-11 5.244 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 7.937e-10 5.244 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.144e-08 5.244 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.65e-07 5.242 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.378e-06 5.232 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 3.428e-05 5.22 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0002471 5.135 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0008906 4.705 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.00428 4.067 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.00457 3.836 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.003856 2.504 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [14] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 - to resolve H H2 H2O H2O2 HO2 O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [27] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 22 23 24 25 - to resolve H H2 H2O H2O2 HO2 O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [43] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 1 2 3 4 5 6 8 20 37 38 39 40 41 - to resolve H2O H2O2 HO2 O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [57] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 1 28 51 52 53 54 55 - to resolve H2O2 HO2 O OH T V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [65] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 58 59 60 61 62 63 - to resolve HO2 OH T V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [72] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 67 68 69 70 - to resolve T V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [76] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 74 - to resolve V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [77] point grid(s). - -no new points needed in flow -Solution saved to file stflame1.xml as solution mdot1_1. -solution saved to flame1.csv -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [77] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 20 21 22 23 24 33 34 35 73 - to resolve H H2 H2O H2O2 O O2 OH V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [86] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 40 41 - to resolve H O O2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [88] point grid(s). - -no new points needed in flow -Solution saved to file stflame1.xml as solution mdot2_1. -solution saved to flame1.csv -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.5e-05 5.336 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 8.438e-06 4.411 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 1.602e-05 4.406 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.773e-05 4.379 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0008323 4.28 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.002999 4.102 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.003603 4.089 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [88] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 30 31 32 38 39 40 44 45 46 47 48 49 51 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -refine: discarding point at 3.90625e-05 -refine: discarding point at 7.8125e-05 -refine: discarding point at 0.00015625 -refine: discarding point at 0.000234375 -refine: discarding point at 0.0003125 -refine: discarding point at 0.00046875 -refine: discarding point at 0.000625 -refine: discarding point at 0.00078125 -refine: discarding point at 0.0009375 -refine: discarding point at 0.00109375 -refine: discarding point at 0.00125 -refine: discarding point at 0.00140625 -refine: discarding point at 0.0015625 -refine: discarding point at 0.00171875 -refine: discarding point at 0.001875 -refine: discarding point at 0.00203125 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [85] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 20 21 22 23 32 33 34 38 39 40 41 42 43 44 - to resolve H H2 H2O H2O2 HO2 O O2 point 0 u -refine: discarding point at 0.0025 -refine: discarding point at 0.0028125 -refine: discarding point at 0.003125 -refine: discarding point at 0.0034375 -refine: discarding point at 0.00375 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [95] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 2 31 40 41 42 45 46 47 48 50 51 52 53 54 55 56 59 - to resolve H H2 H2O H2O2 HO2 O O2 OH point 2 -refine: discarding point at 0.004375 -refine: discarding point at 0.0046875 -refine: discarding point at 0.005 -refine: discarding point at 0.0053125 -refine: discarding point at 0.005625 -refine: discarding point at 0.0059375 -refine: discarding point at 0.00625 -refine: discarding point at 0.0065625 -refine: discarding point at 0.006875 -refine: discarding point at 0.0071875 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [102] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 4 38 39 40 47 48 52 53 54 55 56 59 60 61 62 63 64 - to resolve H H2 H2O H2O2 HO2 O O2 OH T point 4 u -refine: discarding point at 0.003125 -refine: discarding point at 0.0078125 -refine: discarding point at 0.008125 -refine: discarding point at 0.0084375 -refine: discarding point at 0.00875 -refine: discarding point at 0.0090625 -refine: discarding point at 0.009375 -refine: discarding point at 0.0096875 -refine: discarding point at 0.01 -refine: discarding point at 0.0103125 -refine: discarding point at 0.010625 -refine: discarding point at 0.01125 -refine: discarding point at 0.0115625 -refine: discarding point at 0.011875 -refine: discarding point at 0.0121875 -refine: discarding point at 0.0125 -refine: discarding point at 0.0128125 -refine: discarding point at 0.013125 -refine: discarding point at 0.0134375 -refine: discarding point at 0.01375 -refine: discarding point at 0.0140625 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [98] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 5 24 25 26 27 35 36 47 48 49 50 53 54 55 56 57 58 63 - to resolve H H2 H2O H2O2 HO2 O O2 OH point 5 -refine: discarding point at 0.0146875 -refine: discarding point at 0.015 -refine: discarding point at 0.0153125 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [113] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 30 31 59 60 69 70 71 72 73 - to resolve H H2 H2O H2O2 HO2 O O2 -refine: discarding point at 0.01625 -refine: discarding point at 0.016875 -refine: discarding point at 0.0171875 -refine: discarding point at 0.0175 -refine: discarding point at 0.0178125 -refine: discarding point at 0.018125 -refine: discarding point at 0.0184375 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [115] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 8 - to resolve point 8 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [116] point grid(s). - -no new points needed in flow -Solution saved to file stflame1.xml as solution mdot3_1. -solution saved to flame1.csv -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.5e-05 5.331 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.688e-05 4.34 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [116] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 59 60 61 62 68 69 70 74 75 76 77 78 79 80 82 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -refine: discarding point at 0.0190625 -refine: discarding point at 0.019375 -refine: discarding point at 0.0196875 -refine: discarding point at 0.02 -refine: discarding point at 0.0203125 -refine: discarding point at 0.020625 -refine: discarding point at 0.0209375 -refine: discarding point at 0.02125 -refine: discarding point at 0.0215625 -refine: discarding point at 0.021875 -refine: discarding point at 0.0221875 -refine: discarding point at 0.0225 -refine: discarding point at 0.0228125 -refine: discarding point at 0.023125 -refine: discarding point at 0.0234375 -refine: discarding point at 0.02375 -refine: discarding point at 0.0240625 -refine: discarding point at 0.024375 -refine: discarding point at 0.0246875 -refine: discarding point at 0.025 -refine: discarding point at 0.025625 -refine: discarding point at 0.02625 -refine: discarding point at 0.026875 -refine: discarding point at 0.0271875 -refine: discarding point at 0.0275 -refine: discarding point at 0.0278125 -refine: discarding point at 0.028125 -refine: discarding point at 0.0284375 -refine: discarding point at 0.02875 -refine: discarding point at 0.0290625 -refine: discarding point at 0.029375 -refine: discarding point at 0.0296875 -refine: discarding point at 0.03 -refine: discarding point at 0.0303125 -refine: discarding point at 0.030625 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [96] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 10 32 43 44 48 49 50 51 52 54 55 56 57 - to resolve H H2 H2O H2O2 HO2 O O2 OH T point 10 u -refine: discarding point at 0.03125 -refine: discarding point at 0.0315625 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [107] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 11 33 34 47 58 59 60 62 63 64 65 66 67 - to resolve H H2 H2O H2O2 HO2 O O2 point 11 -refine: discarding point at 0.031875 -refine: discarding point at 0.0321875 -refine: discarding point at 0.0325 -refine: discarding point at 0.0328125 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [116] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 13 34 35 62 63 64 77 78 - to resolve H2O2 HO2 O point 13 -refine: discarding point at 0.0334375 -refine: discarding point at 0.03375 -refine: discarding point at 0.0340625 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [121] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 66 67 68 82 85 - to resolve H2O2 O OH -refine: discarding point at 0.0346875 -refine: discarding point at 0.035 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [124] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 70 - to resolve H2O2 -refine: discarding point at 0.035625 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [124] point grid(s). - -no new points needed in flow -Solution saved to file stflame1.xml as solution mdot4_1. -solution saved to flame1.csv -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [124] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 73 74 75 76 80 81 82 83 86 87 88 89 90 91 92 - to resolve H H2 H2O H2O2 O O2 OH T u -refine: discarding point at 0.0353125 -refine: discarding point at 0.0359375 -refine: discarding point at 0.03625 -refine: discarding point at 0.0365625 -refine: discarding point at 0.036875 -refine: discarding point at 0.0371875 -refine: discarding point at 0.0375 -refine: discarding point at 0.0378125 -refine: discarding point at 0.038125 -refine: discarding point at 0.0384375 -refine: discarding point at 0.03875 -refine: discarding point at 0.0390625 -refine: discarding point at 0.039375 -refine: discarding point at 0.0396875 -refine: discarding point at 0.04 -refine: discarding point at 0.0403125 -refine: discarding point at 0.040625 -refine: discarding point at 0.0409375 -refine: discarding point at 0.04125 -refine: discarding point at 0.0415625 -refine: discarding point at 0.041875 -refine: discarding point at 0.0421875 -refine: discarding point at 0.0425 -refine: discarding point at 0.0428125 -refine: discarding point at 0.043125 -refine: discarding point at 0.0434375 -refine: discarding point at 0.04375 -refine: discarding point at 0.0440625 -refine: discarding point at 0.044375 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [110] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 16 52 53 63 64 66 67 68 69 70 71 - to resolve H H2 H2O H2O2 O O2 point 16 -refine: discarding point at 0.045 -refine: discarding point at 0.0453125 -refine: discarding point at 0.045625 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [118] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 40 41 54 65 66 67 78 79 80 - to resolve H2O2 HO2 O O2 -refine: discarding point at 0.04625 -refine: discarding point at 0.0465625 -refine: discarding point at 0.046875 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [124] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 69 70 71 85 - to resolve H2O2 O -refine: discarding point at 0.0475 -refine: discarding point at 0.0478125 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [126] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 73 - to resolve H2O2 -refine: discarding point at 0.0484375 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [126] point grid(s). - -no new points needed in flow -Solution saved to file stflame1.xml as solution mdot5_1. -solution saved to flame1.csv -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [126] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 75 76 77 78 82 83 84 85 88 89 90 91 92 95 - to resolve H H2 H2O H2O2 O O2 OH T u -refine: discarding point at 0.00109375 -refine: discarding point at 0.0320312 -refine: discarding point at 0.048125 -refine: discarding point at 0.04875 -refine: discarding point at 0.0490625 -refine: discarding point at 0.049375 -refine: discarding point at 0.0496875 -refine: discarding point at 0.05 -refine: discarding point at 0.0503125 -refine: discarding point at 0.050625 -refine: discarding point at 0.0509375 -refine: discarding point at 0.05125 -refine: discarding point at 0.0515625 -refine: discarding point at 0.051875 -refine: discarding point at 0.0521875 -refine: discarding point at 0.0525 -refine: discarding point at 0.0528125 -refine: discarding point at 0.053125 -refine: discarding point at 0.0534375 -refine: discarding point at 0.05375 -refine: discarding point at 0.0540625 -refine: discarding point at 0.054375 -refine: discarding point at 0.0546875 -refine: discarding point at 0.055 -refine: discarding point at 0.0553125 -refine: discarding point at 0.055625 -refine: discarding point at 0.0559375 -refine: discarding point at 0.05625 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [112] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 18 55 56 57 66 67 68 71 72 73 74 75 - to resolve H H2 H2O H2O2 O O2 OH point 18 -refine: discarding point at 0.056875 -refine: discarding point at 0.0571875 -refine: discarding point at 0.0575 -refine: discarding point at 0.0578125 -refine: discarding point at 0.058125 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [119] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 20 71 72 79 80 81 - to resolve H H2 H2O H2O2 O O2 point 20 -refine: discarding point at 0.05875 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [124] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 42 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [125] point grid(s). - -no new points needed in flow -Solution saved to file stflame1.xml as solution mdot6_1. -solution saved to flame1.csv -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [125] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 74 75 76 77 81 82 83 84 88 89 90 91 92 93 95 - to resolve H H2 H2O H2O2 O O2 OH T u -refine: discarding point at 0.0575 -refine: discarding point at 0.0584375 -refine: discarding point at 0.0590625 -refine: discarding point at 0.059375 -refine: discarding point at 0.0596875 -refine: discarding point at 0.06 -refine: discarding point at 0.0603125 -refine: discarding point at 0.060625 -refine: discarding point at 0.0609375 -refine: discarding point at 0.06125 -refine: discarding point at 0.0615625 -refine: discarding point at 0.061875 -refine: discarding point at 0.0621875 -refine: discarding point at 0.0625 -refine: discarding point at 0.0628125 -refine: discarding point at 0.063125 -refine: discarding point at 0.0634375 -refine: discarding point at 0.06375 -refine: discarding point at 0.0640625 -refine: discarding point at 0.064375 -refine: discarding point at 0.0646875 -refine: discarding point at 0.065 -refine: discarding point at 0.0653125 -refine: discarding point at 0.065625 -refine: discarding point at 0.0659375 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [115] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 20 57 58 68 69 73 74 75 76 77 78 - to resolve H H2 H2O H2O2 O O2 OH point 20 -refine: discarding point at 0.0665625 -refine: discarding point at 0.066875 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [124] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 21 60 73 84 85 - to resolve H H2O2 O O2 point 21 -refine: discarding point at 0.0675 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [128] point grid(s). - -no new points needed in flow -Solution saved to file stflame1.xml as solution mdot7_1. -solution saved to flame1.csv - -Statistics: - - Grid Functions Time Jacobians Time - 10 401 0.1500 21 0.1600 - 12 16 0.0000 2 0.0200 - 13 14 0.0000 2 0.0200 - 15 14 0.0100 2 0.0300 - 16 10 0.0100 1 0.0100 - 16 5353 3.1400 140 2.0400 - 29 35 0.0400 2 0.0400 - 45 23 0.0200 2 0.0900 - 59 14 0.0200 2 0.1100 - 67 14 0.0400 2 0.1200 - 74 8 0.0200 1 0.0700 - 78 4 0.0200 1 0.0800 - 79 4 0.0100 1 0.0800 - 79 53 0.1500 5 0.4100 - 88 10 0.0400 1 0.1500 - 90 12 0.0800 1 0.1500 - 90 1067 3.5500 58 5.8100 - 87 25 0.0900 2 0.1800 - 97 46 0.1500 4 0.4300 - 104 60 0.2300 6 0.6900 - 100 59 0.2000 5 0.5500 - 115 40 0.2000 4 0.5400 - 117 12 0.0500 1 0.1400 - 118 2 0.0100 1 0.1300 - 118 162 0.7100 21 2.9100 - 98 18 0.0600 2 0.2200 - 109 22 0.1200 2 0.2400 - 118 30 0.1100 3 0.4200 - 123 30 0.1300 3 0.4300 - 126 26 0.1200 3 0.4500 - 126 18 0.0700 2 0.3000 - 126 59 0.2800 8 1.2100 - 112 26 0.0700 3 0.3900 - 120 34 0.1400 3 0.4200 - 126 28 0.1600 3 0.4600 - 128 24 0.1100 2 0.3000 - 128 18 0.0900 2 0.3100 - 128 59 0.2800 7 1.0700 - 114 38 0.1900 4 0.5200 - 121 18 0.0800 2 0.2800 - 126 14 0.0600 2 0.3000 - 127 4 0.0200 1 0.1500 - 127 58 0.2600 6 0.9000 - 117 28 0.1300 3 0.4000 - 126 26 0.1200 3 0.4500 - 130 10 0.0500 1 0.1600 diff --git a/samples/python/flames/stflame1/runtest b/samples/python/flames/stflame1/runtest deleted file mode 100755 index fc7357db9..000000000 --- a/samples/python/flames/stflame1/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt stflame1_[1234567].csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=stflame1.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 stflame1_1_blessed_0.csv stflame1_1.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/flames/stflame1/stflame1.py b/samples/python/flames/stflame1/stflame1.py deleted file mode 100644 index dd58e79e3..000000000 --- a/samples/python/flames/stflame1/stflame1.py +++ /dev/null @@ -1,116 +0,0 @@ -# -# STFLAME1 - A detached flat flame stabilized at a stagnation point -# - -# This script simulates a lean hydrogen-oxygen flame stabilized in -# a strained flowfield at an axisymmetric stagnation point on a -# non-reacting surface. The solution begins with a flame attached -# to the inlet (burner), and the mass flow rate is progressively -# increased, causing the flame to detach and move closer to the -# surface. This example illustrates use of the new 'prune' grid -# refinement parameter, which allows grid points to be removed if -# they are no longer required to resolve the solution. This is -# important here, since the flamefront moves as the mass flowrate -# is increased. Without using 'prune', a large number of grid -# points would be concentrated upsteam of the flame, where the -# flamefront had been previously. (To see this, try setting prune -# to zero.) - -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.StagnationFlow import StagnationFlow - -################################################################ -# -# parameter values -# -p = 0.05*OneAtm # pressure -tburner = 373.0 # burner temperature -tsurf = 600.0 - -# each mdot value will be solved to convergence, with grid refinement, -# and then that solution will be used for the next mdot -mdot = [0.06, 0.07, 0.08, 0.09, 0.1, 0.11, 0.12] # kg/m^2/s - -rxnmech = 'h2o2.cti' # reaction mechanism file -comp = 'H2:1.8, O2:1, AR:7' # premixed gas composition - -# The solution domain is chosen to be 50 cm, and a point very near the -# downstream boundary is added to help with the zero-gradient boundary -# condition at this boundary. -initial_grid = [0.0, 0.02, 0.04, 0.06, 0.08, 0.1, - 0.15, 0.2] # m - -tol_ss = [1.0e-5, 1.0e-13] # [rtol atol] for steady-state - # problem -tol_ts = [1.0e-4, 1.0e-9] # [rtol atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable -ratio = 5.0 -slope = 0.1 -curve = 0.2 -prune = 0.05 - - - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, -# and transport properties -# -gas = IdealGasMix(rxnmech) - -# set its state to that of the unburned gas at the burner -gas.setState_TPX(tburner, p, comp) - -# Create the stagnation flow object with a non-reactive surface. (To -# make the surface reactive, supply a surface reaction mechanism. see -# example catcomb.py for how to do this.) -f = StagnationFlow(gas = gas, grid = initial_grid) - -# set the properties at the inlet -f.inlet.set(massflux = mdot[0], mole_fractions = comp, temperature = tburner) - -# set the surface state -f.surface.setTemperature(tsurf) - -f.set(tol = tol_ss, tol_time = tol_ts) -f.setMaxJacAge(5, 10) -f.set(energy = 'off') -f.init(products = 'equil') # assume adiabatic equilibrium products -f.showSolution() - -f.solve(loglevel, refine_grid) - -f.setRefineCriteria(ratio = ratio, slope = slope, - curve = curve, prune = prune) -f.set(energy = 'on') - -m = 0 -for md in mdot: - f.inlet.set(mdot = md) - f.solve(loglevel,refine_grid) - m = m + 1 - f.save('stflame1.xml','mdot'+`m`,'mdot = '+`md`+' kg/m2/s') - - - # write the velocity, temperature, and mole fractions to a CSV file - z = f.flow.grid() - T = f.T() - u = f.u() - V = f.V() - fcsv = open('stflame1_'+`m`+'.csv','w') - writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)'] - + list(gas.speciesNames())) - for n in range(f.flow.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n]]+list(gas.moleFractions())) - fcsv.close() - - print 'solution saved to flame1.csv' - -f.showStats() diff --git a/samples/python/flames/stflame1/stflame1_1_blessed_0.csv b/samples/python/flames/stflame1/stflame1_1_blessed_0.csv deleted file mode 100644 index 2041a2e8a..000000000 --- a/samples/python/flames/stflame1/stflame1_1_blessed_0.csv +++ /dev/null @@ -1,78 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), H2, H, O, O2, OH, H2O, HO2, H2O2, AR, -0.0, 1.1269137416, 1.49759195785e-19, 373.0, 0.166953655653, 0.00315947214987, 2.57500760662e-05, 0.101840806842, 0.000473179760847, 0.0035736189993, 1.69701564458e-05, 9.73081504636e-06, 0.723946815548, -3.90625e-05, 1.13712197247, 0.00519474232584, 376.444507847, 0.16666042649, 0.00319337686116, 2.67979153028e-05, 0.101751696395, 0.000492829189533, 0.00377164674904, 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0.00514340830921, 0.000121627684717, 0.0108806308053, 0.000264760010245, 0.198424823477, 2.58689774767e-06, 3.95020293609e-07, 0.778185623711, diff --git a/samples/python/fuel_cells/cleanup b/samples/python/fuel_cells/cleanup deleted file mode 100755 index 67063f5d3..000000000 --- a/samples/python/fuel_cells/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* *tmp~ diff --git a/samples/python/fuel_cells/output_blessed_0.txt b/samples/python/fuel_cells/output_blessed_0.txt deleted file mode 100644 index c4bfe5488..000000000 --- a/samples/python/fuel_cells/output_blessed_0.txt +++ /dev/null @@ -1,37 +0,0 @@ - - anode surface - - (m) 0.6187 - H(m) 0.3811 - O(m) 8.63e-05 - OH(m) 2.593e-06 - H2O(m) 5.057e-05 - - anode-side oxide surface - - (ox) 0.04994 - O''(ox) 0.9489 - OH'(ox) 0.001128 - H2O(ox) 3.359e-08 - - cathode surface - - (m) 1.482e-07 - H(m) 7.573e-14 - O(m) 1 - OH(m) 2.492e-08 - H2O(m) 4.033e-13 - - cathode-side oxide surface - - (ox) 0.04999 - O''(ox) 0.9498 - OH'(ox) 0.0002061 - H2O(ox) 1.12e-09 - -ocv from zero current is: 1.1375780672 -OCV from thermo equil is: 1.1375780672 -Ea0 = -0.733444291655 -Ec0 = 0.40413377554 - -polarization curve data written to file sofc.csv diff --git a/samples/python/fuel_cells/runtest b/samples/python/fuel_cells/runtest deleted file mode 100755 index f743e7d6f..000000000 --- a/samples/python/fuel_cells/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt sofc.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=sofc.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-12 sofc_blessed_0.csv sofc.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/fuel_cells/sofc.cti b/samples/python/fuel_cells/sofc.cti deleted file mode 100644 index 6b594ed45..000000000 --- a/samples/python/fuel_cells/sofc.cti +++ /dev/null @@ -1,351 +0,0 @@ -######################################################################### -# -# This is a an example input file that defines models for phases and -# interfaces that could be used, for example, to simulate a solid -# oxide fuel cell. Note, however, that reaction rate coefficients and -# species thermochemistry ARE NOT REAL VALUES - they are chosen only -# for the purposes of this example. -# -######################################################################### - -# These units will be used by default for any quantities entered -# without units. Quantities with compound units (e.g. concentration) -# will be constructed from these - the units of concentration will be -# mol/cm^3, etc. -units(length = "cm", time = "s", quantity = "mol", act_energy = "kJ/mol") - -# Turn on mechanism validation to detect unbalanced reactions, if any -validate() - - - -#------------------------------------------------------------------ -# -# parameters -# -#------------------------------------------------------------------ - -# a few numeric parameters are collected here to allow easy modification. - -# this temperature is used to initialize objects. But since -# scripts/programs usually set the temperature, it is not really -# necessary. -tc = 800.0 # temperature in C -tt = tc + 273.15 # temperature in K - - -# these values are defined here only so they may be easily changed to -# assess the effects of the oxide thermochemistry. For work at a -# single temperature, all that we really need is g = h - -# Ts. Therefore, it is somewhat arbitrary to assign separately -# enthalpies and entropies (but this is what the input format -# requires). - -hox = (-170.0, 'kJ/mol') # enthalpy of an oxygen ion -sox = (50.0, 'J/K/mol') # entropy of an oxygen ion -hhydrox = (-220.0, 'kJ/mol') # enthalpy of a surface hydroxyl group -shydrox = (87.0, 'J/mol/K') # entropy of a surface hydroxyl group - - - - -####################### BULK PHASES #################################### - -# First we'll define the bulk (i.e. 3D) phases - a gas, a metal, and -# an oxide. - -#------------------------------------------------------------------ -# -# Gas phase. -# -#------------------------------------------------------------------ - -# The gas contains only the minimum number of species needed to model -# operation on hydrogen. The species definitions are imported from -# gri30.cti. The initial composition is set to hydrogen + 5% water, but -# usually this is reset in the program importing this definition. -# -ideal_gas(name = "gas", - elements = " H O N", - species = "gri30: H2 H2O N2 O2", - transport = "Mix", - initial_state = state( temperature = tt, - pressure = OneAtm, - mole_fractions = 'H2:0.95, H2O:0.05')) - - -#------------------------------------------------------------------ -# -# Bulk solid metal phase. -# -#------------------------------------------------------------------ -# -# This phase will be used for the electrodes. All we need is -# a source/sink for electrons, so we define this phase as only -# containing electrons. Note that the 'metal' entry type requires -# specifying a density, but it is not used in this simulation and -# therefore is arbitrary. -# -metal(name = "metal", - elements = "E", - species = "electron", - density = (9.0, 'kg/m3'), - initial_state = state( temperature =tt, - mole_fractions = 'electron:1.0')) - -# The electron is set to have zero enthalpy and entropy. Therefore, -# the chemical potential of the electron is zero, and the -# electrochemical potential is simply -F * phi, where phi is the -# electric potential of the metal. Note that this simple model is -# adequate only because all we require is a reservoir for electrons; -# if we wanted to do anything more complex, like carry out energy or -# charge balances on the metal, then we would require a more complex -# model. Note that there is no work function for this metal. -species( name = "electron", atoms = "E:1", - thermo = const_cp(h0 = (0.0, 'kcal/mol'))) - -# Note: the "const_cp" species thermo model is used throughout this -# file (with the exception of the gaseous species, which use NASA -# polynomials imported from gri30.cti). The const_cp model assumes a -# constant specific heat, which by default is zero. Parameters that -# can be specified are cp0, t0, h0, and s0. If omitted, t0 = 300 K, h0 -# = 0, and s0 = 0. The thermo properties are computed as follows: h = -# h0 + cp0*(t - t0), s = s0 + cp0*ln(t/t0). For work at a single -# temperature, it is sufficient to specify only h0. - - - -#------------------------------------------------------------------- -# -# Bulk solid oxide electrolyte -# -#-------------------------------------------------------------------- - -# Here too, we create a very simple model for the bulk phase. We only -# consider the oxygen sublattice. The only species we define are a -# lattice oxygen, and an oxygen vacancy. Again, the density is a -# required input, but is not used here, so may be set arbitrarily. -incompressible_solid(name = "oxide_bulk", - elements = "O E", - species = "Ox VO**", - density = (0.7, 'g/cm3'), - initial_state = state( temperature = tt, - pressure = OneAtm, - mole_fractions = "Ox:0.95 VO**:0.05") - ) - - -# The vacancy will be modeled as truly vacant - it contains no atoms, -# has no charge, and has zero enthalpy and entropy. This is different -# from the usual convention in which the vacancy properties are are -# expressed relative to the perfect crystal lattice. For example, in -# the usual convention, an oxygen vacancy has charge +2. But the -# convention we will use is that an oxygen ion has charge -2, and a -# vacancy has charge 0. It all works out the same, as long as we are -# consistent. - -# A bulk lattice vacancy -species( name = "VO**", atoms = "", - thermo = const_cp(h0 = (0.0, 'kJ/mol'))) - -# A bulk lattice oxygen -species( name = "Ox", atoms = "O:1 E:2", - thermo = const_cp(h0 = hox, s0 = sox)) - - - -####################### SURFACE PHASES #################################### - -#-------------------------------------------------- -# -# Metal surface -# -#-------------------------------------------------- - -# The surface of a bulk phase must be treated like a separate phase, with its -# own set of species. Here we define the model for the metal surface. - -# We allow the following species: -# (m) - an empty metal site -# H(m) - a chemisorbed H atom -# O(m) - a chemisorbed O atom -# OH(m) - a chemisorbed hydroxl -# H2O(m) - a physisorbed water molecule - -# Notes: -# 1. The site density is in mol/cm2, since no units are specified and -# 'mol' and 'cm' were specified in the units directive above as the -# units for quantity and length, respectively. -# 2. The 'reactions' field specifies that all reaction entries in this file -# that have ID strings beginning with "metal-" are reactions belonging -# to this surface mechanism. - -ideal_interface(name = "metal_surface", - elements = "H O", - species = " (m) H(m) O(m) OH(m) H2O(m) ", - site_density = 2.60e-9, - phases = 'gas', - reactions = ["metal-*"], - initial_state = state( temperature = 973.0, - coverages = '(m):0.5 H(m):0.5') ) - -species( name = "(m)", atoms = "", - thermo = const_cp(h0 = (0.0, 'kJ/mol'), - s0 = (0.0, 'J/mol/K'))) - -species( name = "H(m)", atoms = "H:1", - thermo = const_cp(h0 = (-35.0, 'kJ/mol'), - s0 = (37.0, 'J/mol/K'))) - -species( name = "O(m)", atoms = "O:1", - thermo = const_cp(h0 = (-220.0, 'kJ/mol'), - s0 = (37.0, 'J/mol/K'))) - -species( name = "OH(m)", atoms = "O:1, H:1", - thermo = const_cp(h0 = (-198.0, 'kJ/mol'), - s0 = (102.0, 'J/mol/K'))) - -species( name = "H2O(m)", atoms = "H:2, O:1", - thermo = const_cp(h0 = (-281.0, 'kJ/mol'), - s0 = (123.0, 'J/mol/K'))) - - -# Surface reactions on the metal. We assume three dissociative -# adsorption reactions, and three reactions on the surface -# among adsorbates. All reactions are treated as reversible. -surface_reaction( "H2 + (m) + (m) <=> H(m) + H(m)", - stick(0.1, 0, 0), id = 'metal-rxn1') - -surface_reaction( "O2 + (m) + (m) <=> O(m) + O(m)", - stick(0.1, 0, 0), id = 'metal-rxn2') - -surface_reaction( "H2O + (m) <=> H2O(m)", - stick(1.0, 0, 0), id = 'metal-rxn3') - -surface_reaction( "H(m) + O(m) <=> OH(m) + (m)", - [5.00000E+22, 0, 100.0], id = 'metal-rxn4') - -surface_reaction( "H(m) + OH(m) <=> H2O(m) + (m)", - [5.00000E+20, 0, 40.0], id = 'metal-rxn5') - -surface_reaction( "OH(m) + OH(m) <=> H2O(m) + O(m)", - [5.00000E+21, 0, 100.0], id = 'metal-rxn6') - - -#-------------------------------------------------------- -# -# Oxide surface. -# -#-------------------------------------------------------- -#H -# On the oxide surface, we consider four species: -# 1. (ox) - a surface vacancy -# 2. O''(ox) - a surface oxygen with charge -2 -# 3. OH'(ox) - a surface hydroxyl with charge -1 -# 4. H2O(ox) - physisorbed neutral water - -ideal_interface(name = "oxide_surface", - elements = "O H E", - species = "(ox) O''(ox) OH'(ox) H2O(ox)", - site_density = 2.0e-9, - phases = 'gas oxide_bulk', - reactions = 'oxide-*', - initial_state = state( temperature = tt, - coverages = "O''(ox):2.0, (ox):0.0") ) - -# Note: hox, sox, hhydrox, and shydrox are defined near the top of -# this file. - -# An oxygen ion at the surface, with charge = -2 -species( name = "O''(ox)", atoms = "O:1 E:2", - thermo = const_cp(h0 = hox, - s0 = sox)) - -# An OH at the surface, with charge = -1 -species( name = "OH'(ox)", atoms = "O:1 H:1 E:1", - thermo = const_cp(h0 = hhydrox, - s0 = shydrox)) - -# A surface vacancy in the oxygen sublattice -species( name = "(ox)", atoms = "", - thermo = const_cp(h0 = (0.0, 'kJ/mol'), - s0 = (0.0,'J/mol/K'))) - -species( name = "H2O(ox)", atoms = "H:2, O:1", - thermo = const_cp(h0 = (-265.0, 'kJ/mol'), - s0 = (98.0,'J/mol/K'))) - - -# This reaction represents the exchange of a surface oxygen vacancy and -# a subsurface vacancy. The concentration of subsurface vacancies is -# fixed by the doping level. If this reaction is given a large rate, -# then the surface vacancies will stay in equilibrium with the bulk -# vacancies. -surface_reaction("(ox) + Ox <=> VO** + O''(ox)", - [5.0e8, 0.0, 0.0], id = "oxide-vac") - - -# Desorption of physisorbed water. This is made fast. -surface_reaction("H2O(ox) <=> H2O + (ox)", - [1.0e14, 0.0, (0.0, 'kJ/mol')], id = "oxide-water") - -# chemisorption of water as surface hydroxyls. In reality, this -# reaction would surely be activated and have a lower pre-exponential -surface_reaction("H2O(ox) + O''(ox) <=> OH'(ox) + OH'(ox)", - [1.0e14, 0.0, (0.0, 'kJ/mol')], id = "oxide-oh") - - -####################### TRIPLE PHASE BOUNDARY ######################### - - -# The triple phase boundary between the metal, oxide, and gas. A -# single species is specified, but it is not used, since all reactions -# only involve species on either side of the tpb. Note that the site -# density is in mol/cm. But since no reactions involve TPB species, -# this parameter is unused. - -edge(name = "tpb", - elements = "H O", - species = "(tpb)", - site_density = 5.0e-17, - reactions = "edge-*", - phases = 'metal metal_surface oxide_surface', - initial_state = state( temperature = tt, - coverages = '(tpb):1.0 ') ) - -# dummy species -species( name = "(tpb)", atoms = "") - - - -# Here we define two charge transfer reactions. Both reactions are -# reversible, and can be used to model either anodes or cathodes -# (although real anodes and cathodes would usually have different -# reaction mechanisms, except in a symmetric cell). - -# in this reaction, a proton from the metal crosses the TPB to the -# oxide surface to make a hydroxyl and deliver an electron to the -# metal. -edge_reaction("H(m) + O''(ox) <=> (m) + electron + OH'(ox)", - [5.0e13, 0.0, 120.0], beta = 0.5, id="edge-f2") - -# in this reaction, an oxygen on the metal surface plus 2 electrons -# from the metal bulk fill a surface vacancy in the oxide lattice. -edge_reaction("O(m) + (ox) + 2 electron <=> (m) + O''(ox)", - [5.0e13, 0.0, 120.0], beta = 0.5, id="edge-f3") - - -# this reaction is commented out, but you can explore its effects by -# uncommenting it. Be careful, if you are not solving for the OH' -# concentration that the system does not become overdetermined -# (i.e. impossible for all reactions to be simultaneously in -# equilibrium). If this happens, the wrong OCVs will result. - -#edge_reaction("H(m) + OH'(ox) <=> H2O(ox) + (m) + electron", -# [5.0e13, 0.0, 120.0], beta = 0.5, id="edge-f") - - - - - - diff --git a/samples/python/fuel_cells/sofc.py b/samples/python/fuel_cells/sofc.py deleted file mode 100644 index b066e47f6..000000000 --- a/samples/python/fuel_cells/sofc.py +++ /dev/null @@ -1,297 +0,0 @@ -# SOFC -# -# This script implements a simple model of a solid oxide fuel -# cell. Unlike most SOFC models, however, it does not use -# semi-empirical Butler-Volmer kinetics for the charge transfer -# reactions, but uses elementary, reversible reactions obeying -# mass-action kinetics for all reactions, including charge -# transfer. As this script will demonstrate, this approach allows -# computing the OCV (it does not need to be separately specified), as -# well as polarization curves. -# -# NOTE: The parameters here, and in the input file sofc.cti, are not -# to be relied upon for a real SOFC simulation! They are meant to -# illustrate only how to do such a calculation in Cantera. While some -# of the parameters may be close to real values, others are simply set -# arbitrarily to give reasonable-looking results. - -# It is recommended that you read input file sofc.cti before reading -# or running this script! - -#--------------------------------------------------------------------- - - -from Cantera import * -import math - - -#-------------------------------------------------- -# -# parameters -# -#-------------------------------------------------- - -tc = 800.0 # T in C -temp = tc + 273.15 -pres = OneAtm - -# gas compositions. Change as desired. -anode_gas_X = 'H2:0.97, H2O:0.03' -cathode_gas_X = 'O2:1.0, H2O:0.001' - -# time to integrate coverage eqs. to steady state in -# 'advanceCoverages'. This should be more than enough time. -tss = 50.0 - -# electrolyte conductivity -sigma = 2.0 # Siemens / m - -# electrolyte thickness -ethick = 5.0e-5 # m - -# TPB length per unit area -TPB_length_per_area = 1.0e7 # per meter - - - -#---------------------------------------------------- -# -# utility functions -# -#---------------------------------------------------- - -def showCoverages(s): - """Print the coverages for surface s.""" - print '\n '+s.name() + '\n' - cov = s.coverages() - names = s.speciesNames() - nsp = len(names) - for n in range(nsp): - print '%16s %13.4g ' % (names[n], cov[n]) - -def equil_OCV(gas1, gas2): - return -GasConstant*gas1.temperature()*math.log(gas1.moleFraction('O2')/ - gas2.moleFraction('O2'))/(4.0*Faraday) - -def NewtonSolver(f, xstart, C = 0.0): - """Solve f(x) = C by Newton iteration. - - xstart starting point for Newton iteration - - C constant - """ - f0 = f(xstart) - C - x0 = xstart - dx = 1.0e-6 - xlast = 999.0 - n = 0 - while n < 200: - ff = f(x0 + dx) - C - dfdx = (ff - f0)/dx - step = - f0/dfdx - - # avoid taking steps too large - if abs(step) > 0.1: - step = 0.1*step/abs(step) - - x0 += step - emax = 0.00001 # 0.01 mV tolerance - if abs(f0) < emax and n > 8: - return x0 - xlast = x0 - f0 = f(x0) - C - n += 1 - raise 'no root!' - - - -##################################################################### -# -# Anode-side phases -# -##################################################################### - -# import the anode-side bulk phases -gas_a, anode_bulk, oxide_a = importPhases('sofc.cti', - ['gas', 'metal', 'oxide_bulk',]) - -# import the surfaces on the anode side -anode_surf = importInterface('sofc.cti','metal_surface',[gas_a]) -oxide_surf_a = importInterface('sofc.cti','oxide_surface',[gas_a, oxide_a]) - -# import the anode-side triple phase boundary -tpb_a = importEdge('sofc.cti', 'tpb', [anode_bulk, anode_surf, oxide_surf_a]) - -anode_surf.setName('anode surface') -oxide_surf_a.setName('anode-side oxide surface') - -# this function is defined to use with NewtonSolver to invert the -# current-voltage function. NewtonSolver requires a function of one -# variable, so the other objects are accessed through the global -# namespace. -def anode_curr(E): - """Current from the anode as a function of anode - potential relative to electrolyte""" - - # the anode-side electrolyte potential is kept at zero. - # Therefore, the anode potential is just equal to E. - anode_bulk.setElectricPotential(E) - - # get the species net production rates due to the anode-side TPB - # reaction mechanism. The production rate array has the values for - # the neighbor species in the order listed in the .cti file, - # followed by the tpb phase. Since the first neighbor phase is the - # bulk metal, species 0 is the electron. - w = tpb_a.netProductionRates() - - # the sign convention is that the current is positive when - # electrons are being delivered to the anode - i.e. it is positive - # for fuel cell operation. - return Faraday * w[0] * TPB_length_per_area - - - - -##################################################################### -# -# Cathode-side phases -# -##################################################################### - -# Here for simplicity we are using the same phase and interface models -# for the cathode as we used for the anode. In a more realistic -# simulation, separate models would be used for the cathode, with a -# different reaction mechanism. - -# import the cathode-side bulk phases -gas_c, cathode_bulk, oxide_c = importPhases('sofc.cti', - ['gas', - 'metal', - 'oxide_bulk',]) - -# import the surfaces on the cathode side -cathode_surf = importInterface('sofc.cti','metal_surface',[gas_c]) -oxide_surf_c = importInterface('sofc.cti','oxide_surface',[gas_c, oxide_c]) - -# import the cathode-side triple phase boundary -tpb_c = importEdge('sofc.cti', 'tpb', [cathode_bulk, - cathode_surf, oxide_surf_c]) - -cathode_surf.setName('cathode surface') -oxide_surf_c.setName('cathode-side oxide surface') - -def cathode_curr(E): - """Current to the cathode as a function of cathode - potential relative to electrolyte""" - - # due to ohmic losses, the cathode-side electrolyte potential is - # non-zero. Therefore, we need to add this potential to E to get - # the cathode potential. - ee = E + oxide_c.electricPotential() - cathode_bulk.setElectricPotential(ee) - - # get the species net production rates due to the cathode-side TPB - # reaction mechanism. The production rate array has the values for - # the neighbor species in the order listed in the .cti file, - # followed by the tpb phase. Since the first neighbor phase is the - # bulk metal, species 0 is the electron. - w = tpb_c.netProductionRates() - - # the sign convention is that the current is positive when electrons - # are being drawn from the cathode (i.e, negative production rate). - return -Faraday * w[0] * TPB_length_per_area - - - -# initialization - -# set the gas compositions, and temperatures of all phases - -gas_a.set(T = temp, P = pres, X = anode_gas_X) -gas_a.equilibrate('TP') # needed to use equil_OCV - -gas_c.set(T = temp, P = pres, X = cathode_gas_X) -gas_c.equilibrate('TP') # needed to use equil_OCV - -phases = [anode_bulk, anode_surf, oxide_surf_a, oxide_a, cathode_bulk, - cathode_surf, oxide_surf_c, oxide_c, tpb_a, tpb_c] -for p in phases: - p.setTemperature(temp) - - - - -# now bring the surface coverages into steady state with these gas -# compositions. Note that the coverages are held fixed at these values -# - we do NOT consider the change in coverages due to TPB -# reactions. For that, a more complex model is required. But as long -# as the thermal chemistry is fast relative to charge transfer, this -# should be an OK approximation. - -for s in [anode_surf, oxide_surf_a, cathode_surf, oxide_surf_c]: - s.advanceCoverages(tss) - showCoverages(s) - - - -# find open circuit potentials by solving for the E values that give -# zero current. - -Ea0 = NewtonSolver(anode_curr, xstart = -0.51) -Ec0 = NewtonSolver(cathode_curr, xstart = 0.51) - -print '\nocv from zero current is: ',Ec0 - Ea0 -print 'OCV from thermo equil is: ',equil_OCV(gas_a, gas_c) - -print 'Ea0 = ', Ea0 -print 'Ec0 = ', Ec0 -print - -# do polarization curve for anode overpotentials from -250 mV -# (cathodic) to +250 mV (anodic) -Ea_min = Ea0 - 0.25 -Ea_max = Ea0 + 0.25 - -file = open('sofc.csv','w') - -writeCSV(file,['i (mA/cm2)','eta_a','eta_c','eta_ohmic', 'Eload']) - -# vary the anode overpotential, from cathodic to anodic polarization -for n in range(100): - Ea = Ea_min + 0.005*n - - # set the electrode potential. Note that the anode-side electrolyte - # is held fixed at 0 V. - anode_bulk.setElectricPotential(Ea) - - # compute the anode current - curr = anode_curr(Ea) - - # set potential of the oxide on the cathode side to reflect - # the ohmic drop through the electrolyte - - delta_V = curr * ethick / sigma - - # if the current is positive, negatively-charged ions are flowing - # from the cathode to the anode. Therefore, the cathode side must be - # more negative than the anode side. - phi_oxide_c = -delta_V - - # note that both the bulk and the surface potentials must be set - oxide_c.setElectricPotential(phi_oxide_c) - oxide_surf_c.setElectricPotential(phi_oxide_c) - - # Find the value of the cathode potential relative to the - # cathode-side electrolyte that yields the same current density - # as the anode current density - Ec = NewtonSolver(cathode_curr, xstart = Ec0 + 0.1, C = curr) - - cathode_bulk.setElectricPotential(phi_oxide_c + Ec); - - # write the current density, anode and cathode overpotentials, - # ohmic overpotential, and load potential - writeCSV(file,[0.1*curr, Ea - Ea0, Ec - Ec0, delta_V, - cathode_bulk.electricPotential() - - anode_bulk.electricPotential()]) - -print 'polarization curve data written to file sofc.csv' - -file.close() diff --git a/samples/python/fuel_cells/sofc_blessed_0.csv b/samples/python/fuel_cells/sofc_blessed_0.csv deleted file mode 100644 index e56eb6596..000000000 --- a/samples/python/fuel_cells/sofc_blessed_0.csv +++ /dev/null @@ -1,101 +0,0 @@ -i (mA/cm2), eta_a, eta_c, eta_ohmic, Eload, --1379.8727404477677, -0.25, 0.52790789464995425, -0.34496818511194188, 2.2604541469580886, --1308.5936677595089, -0.245, 0.52300318943292878, -0.32714841693987723, 2.2327296735689988, --1240.9507124396077, -0.23999999999999999, 0.51809507709580627, -0.31023767810990188, 2.2059108224019006, --1176.751942053203, -0.23499999999999999, 0.5131828635981931, -0.29418798551330078, 2.1799489163076866, --1115.8153602379441, -0.22999999999999998, 0.50826577298544739, -0.27895384005948604, 2.1547976802411259, --1057.9683787270083, -0.22499999999999998, 0.50334293814461339, -0.26449209468175205, 2.1304131000225581, --1003.0473167860237, -0.21999999999999997, 0.49841339045467503, -0.25076182919650591, 2.1067532868473737, --950.8969266032409, -0.21499999999999997, 0.49347604818236179, -0.23772423165081025, 2.0837783470293645, --901.36994324809666, -0.20999999999999996, 0.48852970345119306, -0.22534248581202415, 2.0614502564594099, --854.32665788509894, -0.20499999999999996, 0.48357300758344202, -0.21358166447127475, 2.0397327392509093, --809.63451299790074, -0.19999999999999996, 0.47860445458123801, -0.20240862824947517, 2.0185911500269058, --767.1677184427341, -0.19499999999999995, 0.47362236247291811, -0.19179192961068353, 1.9979923592797943, --726.80688721120407, -0.18999999999999995, 0.46862485220230521, -0.18170172180280103, 1.9779046412012988, --688.43868984001131, -0.18500000000000005, 0.4636098236800118, -0.17210967246000283, 1.9582975633362074, --651.95552645967075, -0.17999999999999994, 0.45857492854444237, -0.1629888816149177, 1.9391418773555527, --617.25521552579244, -0.17500000000000004, 0.45351753909278947, -0.15431380388144811, 1.9204094101704303, --584.24069832521434, -0.17000000000000004, 0.44843471273470792, -0.1460601745813036, 1.9020729545122044, --552.81975839538188, -0.16500000000000004, 0.44332315118816379, -0.13820493959884547, 1.8841061579832021, --522.9047550388849, -0.16000000000000003, 0.43817915347096548, -0.13072618875972122, 1.8664834094268794, --494.41237015626484, -0.15500000000000003, 0.43299856153350302, -0.12360309253906622, 1.849179721268762, --467.26336765910764, -0.15000000000000002, 0.42777669711565525, -0.11681584191477691, 1.832170606226625, --441.38236476212944, -0.14500000000000002, 0.42250828807717888, -0.11034559119053236, 1.8154319464639039, --416.69761448771652, -0.14000000000000001, 0.41718738202369776, -0.10417440362192913, 1.7989398528418197, --393.14079874908748, -0.13500000000000001, 0.41180724449906314, -0.098285199687271868, 1.7826705113825279, --370.6468314091519, -0.13, 0.40636023829737644, -0.092661707852287972, 1.7666000133458573, --349.15367074127528, -0.125, 0.40083767950577198, -0.087288417685318823, 1.7507041643872836, --328.60214074560082, -0.12, 0.39522966463999809, -0.082150535186400211, 1.7349582670225909, --308.93576080045727, -0.11499999999999999, 0.38952486156173738, -0.077233940200114315, 1.7193368689580444, --290.10058315271203, -0.10999999999999999, 0.38371025460066011, -0.072525145788178008, 1.7038134675850309, --272.04503777381836, -0.10499999999999998, 0.37777083119846233, -0.068011259443454597, 1.6883601578381096, --254.71978412981275, -0.099999999999999978, 0.37168919307988069, -0.063679946032453194, 1.6729472063085264, --238.07756943371214, -0.094999999999999973, 0.36544506888355821, -0.059519392358428042, 1.6575425284381788, --222.07309296768409, -0.089999999999999969, 0.35901469650317808, -0.055518273241921025, 1.6421110369412917, --206.66287608008872, -0.084999999999999964, 0.3523700307643538, -0.051665719020022177, 1.6266138169805686, --191.80513747905277, -0.07999999999999996, 0.34547771336289645, -0.047951284369763196, 1.6110070649288524, --177.45967345971155, -0.074999999999999956, 0.33829771372158823, -0.044364918364927883, 1.5952406992827086, --163.58774271665231, -0.070000000000000062, 0.33078150570995457, -0.040896935679163075, 1.5792565085853103, --150.15195540647898, -0.064999999999999947, 0.32286957584483644, -0.037537988851619741, 1.5629856318926487, --137.11616613783454, -0.060000000000000053, 0.31448794546685932, -0.034279041534458633, 1.5463450541975106, --124.44537057766341, -0.054999999999999938, 0.30554319875698555, -0.031111342644415851, 1.529232608597594, --112.10560537308905, -0.050000000000000044, 0.29591517517078447, -0.028026401343272261, 1.5115196437102494, --100.0638510979181, -0.044999999999999929, 0.28544587692104173, -0.025015962774479525, 1.4930399068917137, --88.28793794165432, -0.040000000000000036, 0.27392197698607212, -0.02207198448541358, 1.4735720286676783, --76.746453866872528, -0.035000000000000031, 0.26104594594648167, -0.019186613466718131, 1.4528106266093925, --65.408654968048907, -0.030000000000000027, 0.24638565912829768, -0.016352163742012225, 1.4303158900665025, --54.244377771331443, -0.025000000000000022, 0.22928011779855484, -0.01356109444283286, 1.4054192794375804, --43.223953220432634, -0.020000000000000018, 0.20864673303806058, -0.010805988305108158, 1.3770307885393613, --32.318122098725098, -0.015000000000000013, 0.18253925318303621, -0.0080795305246812756, 1.3431968509039103, --21.497951641830568, -0.010000000000000009, 0.14697091459643052, -0.0053744879104576423, 1.299923469703081, --10.734753098454805, -0.0050000000000000044, 0.09231323307431788, -0.0026836882746137012, 1.2375749885451244, -9.255403119152559e-14, 0.0, -9.9920072216264089e-16, 2.3138507797881399e-17, 1.1375780671961917, -10.734753098454892, 0.0050000000000000044, -0.092313233074318268, 0.0026836882746137229, 1.0375811458472608, -21.497951641830351, 0.010000000000000009, -0.14697091459642964, 0.0053744879104575876, 0.97523266468930547, -32.318122098725006, 0.015000000000000013, -0.18253925318303599, 0.0080795305246812513, 0.93195928348847545, -43.223953220432556, 0.020000000000000018, -0.20864673303806042, 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0.40867272496551521, -552.81975839535926, 0.16500000000000004, -0.44332315118815985, 0.13820493959883981, 0.39104997640919298, -584.24069832518887, 0.16999999999999993, -0.44843471273470414, 0.14606017458129722, 0.37308317988019146, -617.25521552576481, 0.17500000000000004, -0.45351753909278503, 0.1543138038814412, 0.35474672422196646, -651.95552645964119, 0.17999999999999994, -0.45857492854443821, 0.16298888161491029, 0.33601425703684429, -688.43868983998118, 0.18500000000000005, -0.46360982368000758, 0.17210967245999528, 0.31685857105618975, -726.80688721117087, 0.18999999999999995, -0.46862485220230088, 0.18170172180279273, 0.29725149319109911, -767.1677184426992, 0.19500000000000006, -0.47362236247291384, 0.19179192961067479, 0.27716377511260404, -809.63451299786084, 0.19999999999999996, -0.47860445458123357, 0.20240862824946521, 0.25656498436549396, -854.32665788505858, 0.20500000000000007, -0.48357300758343724, 0.21358166447126464, 0.23542339514149074, -901.36994324805278, 0.20999999999999996, -0.48852970345118879, 0.22534248581201319, 0.21370587793299078, -950.89692660319452, 0.21500000000000008, -0.49347604818235752, 0.23772423165079865, 0.19137778736303646, -1003.0473167859717, 0.21999999999999997, -0.49841339045467059, 0.25076182919649292, 0.16840284754502921, -1057.9683787269548, 0.22500000000000009, -0.50334293814460884, 0.26449209468173873, 0.14474303436984498, -1115.8153602378859, 0.22999999999999998, -0.50826577298544251, 0.27895384005947149, 0.12035845415127866, -1176.7519420531405, 0.23499999999999999, -0.5131828635981881, 0.29418798551328518, 0.095207218084719381, -1240.9507124395388, 0.23999999999999999, -0.51809507709580105, 0.31023767810988473, 0.069245311990506875, -1308.5936677594379, 0.245, -0.52300318943292379, 0.32714841693985947, 0.042426460823409451, diff --git a/samples/python/gasdynamics/isentropic/cleanup b/samples/python/gasdynamics/isentropic/cleanup deleted file mode 100755 index e687b3e65..000000000 --- a/samples/python/gasdynamics/isentropic/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* gri30.xml diff --git a/samples/python/gasdynamics/isentropic/isentropic.py b/samples/python/gasdynamics/isentropic/isentropic.py deleted file mode 100644 index f753ecf8b..000000000 --- a/samples/python/gasdynamics/isentropic/isentropic.py +++ /dev/null @@ -1,84 +0,0 @@ -from Cantera import * -from Cantera.num import zeros -import math - - -def soundspeed(gas): - """The speed of sound. Assumes an ideal gas.""" - - # if gas.isIdealGas(): - gamma = gas.cp_mass()/gas.cv_mass() - return math.sqrt(gamma * GasConstant - * gas.temperature() / gas.meanMolecularWeight() ) - #else: - # raise "non-ideal not implemented." - - - -def isentropic(g = None): - """ - ISENTROPIC isentropic, adiabatic flow example - - In this example, the area ratio vs. Mach number curve is - computed. If a gas object is supplied, it will be used for the - calculations, with the stagnation state given by the input gas - state. Otherwise, the calculations will be done for a 10:1 - hydrogen/nitrogen mixture with stagnation T0 = 1200 K, P0 = 10 - atm. - - """ - - if g == None: - gas = GRI30() - gas.set(T = 1200.0,P = 10.0*OneAtm,X = 'H2:1,N2:0.1') - else: - gas = g - - - # get the stagnation state parameters - s0 = gas.entropy_mass() - h0 = gas.enthalpy_mass() - p0 = gas.pressure() - - mdot = 1 # arbitrary - amin = 1.e14 - - data = zeros((200,4),'d') - - # compute values for a range of pressure ratios - for r in range(200): - p = p0*(r+1)/201.0 - - # set the state using (p,s0) - gas.set(S = s0, P = p) - - h = gas.enthalpy_mass() - rho = gas.density() - - v2 = 2.0*(h0 - h) # h + V^2/2 = h0 - v = math.sqrt(v2) - area = mdot/(rho*v); # rho*v*A = constant - if area < amin: amin = area - data[r,:] = [area, v/soundspeed(gas), gas.temperature(), p/p0] - - data[:,0] /= amin - - return data - - - -if __name__ == "__main__": - print isentropic.__doc__ - data = isentropic() - try: - from pylab import * - clf - plot(data[:,1], data[:,0]) - ylabel('Area Ratio') - xlabel('Mach Number') - title('Isentropic Flow: Area Ratio vs. Mach Number') - show() - - except: - print 'area ratio, Mach number, temperature, pressure ratio' - print data diff --git a/samples/python/gasdynamics/isentropic/output_blessed_0.txt b/samples/python/gasdynamics/isentropic/output_blessed_0.txt deleted file mode 100644 index d16e5e2ef..000000000 --- a/samples/python/gasdynamics/isentropic/output_blessed_0.txt +++ /dev/null @@ -1,212 +0,0 @@ - - ISENTROPIC isentropic, adiabatic flow example - - In this example, the area ratio vs. Mach number curve is - computed. If a gas object is supplied, it will be used for the - calculations, with the stagnation state given by the input gas - state. Otherwise, the calculations will be done for a 10:1 - hydrogen/nitrogen mixture with stagnation T0 = 1200 K, P0 = 10 - atm. - - -area ratio, Mach number, temperature, pressure ratio -[[ 1.30469086e+01 4.18453822e+00 2.70202095e+02 4.97512438e-03] - [ 8.22559670e+00 3.67857400e+00 3.29941747e+02 9.95024876e-03] - [ 6.30079079e+00 3.39589395e+00 3.70405399e+02 1.49253731e-02] - [ 5.22634245e+00 3.20015488e+00 4.01965000e+02 1.99004975e-02] - [ 4.52790569e+00 3.05070912e+00 4.28239982e+02 2.48756219e-02] - [ 4.03195312e+00 2.92997543e+00 4.50961600e+02 2.98507463e-02] - [ 3.65876748e+00 2.82876597e+00 4.71105183e+02 3.48258706e-02] - [ 3.36620070e+00 2.74168088e+00 4.89279551e+02 3.98009950e-02] - [ 3.12971350e+00 2.66527972e+00 5.05892668e+02 4.47761194e-02] - [ 2.93397438e+00 2.59723694e+00 5.21232543e+02 4.97512438e-02] - [ 2.76887308e+00 2.53590779e+00 5.35510812e+02 5.47263682e-02] - [ 2.62745129e+00 2.48008661e+00 5.48888010e+02 5.97014925e-02] - [ 2.50475091e+00 2.42886355e+00 5.61489097e+02 6.46766169e-02] - [ 2.39713601e+00 2.38153526e+00 5.73413450e+02 6.96517413e-02] - [ 2.30187492e+00 2.33754692e+00 5.84741540e+02 7.46268657e-02] - [ 2.21687238e+00 2.29645325e+00 5.95539546e+02 7.96019900e-02] - [ 2.14049232e+00 2.25789150e+00 6.05862622e+02 8.45771144e-02] - [ 2.07143708e+00 2.22156228e+00 6.15757278e+02 8.95522388e-02] - [ 2.00866322e+00 2.18721568e+00 6.25263135e+02 9.45273632e-02] - [ 1.95132137e+00 2.15464092e+00 6.34414258e+02 9.95024876e-02] - [ 1.89871255e+00 2.12365863e+00 6.43240175e+02 1.04477612e-01] - [ 1.85025591e+00 2.09411493e+00 6.51766668e+02 1.09452736e-01] - [ 1.80546446e+00 2.06587683e+00 6.60016398e+02 1.14427861e-01] - [ 1.76392657e+00 2.03882860e+00 6.68009405e+02 1.19402985e-01] - [ 1.72529180e+00 2.01286896e+00 6.75763507e+02 1.24378109e-01] - [ 1.68925975e+00 1.98790873e+00 6.83294626e+02 1.29353234e-01] - [ 1.65557133e+00 1.96386903e+00 6.90617057e+02 1.34328358e-01] - [ 1.62400181e+00 1.94067973e+00 6.97743688e+02 1.39303483e-01] - [ 1.59435522e+00 1.91827823e+00 7.04686185e+02 1.44278607e-01] - [ 1.56645984e+00 1.89660840e+00 7.11455145e+02 1.49253731e-01] - [ 1.54016452e+00 1.87561973e+00 7.18060230e+02 1.54228856e-01] - [ 1.51533563e+00 1.85526664e+00 7.24510273e+02 1.59203980e-01] - [ 1.49185457e+00 1.83550779e+00 7.30813378e+02 1.64179104e-01] - [ 1.46961568e+00 1.81630565e+00 7.36976995e+02 1.69154229e-01] - [ 1.44852454e+00 1.79762601e+00 7.43007996e+02 1.74129353e-01] - [ 1.42849644e+00 1.77943760e+00 7.48912734e+02 1.79104478e-01] - [ 1.40945516e+00 1.76171178e+00 7.54697092e+02 1.84079602e-01] - [ 1.39133197e+00 1.74442222e+00 7.60366536e+02 1.89054726e-01] - [ 1.37406466e+00 1.72754473e+00 7.65926149e+02 1.94029851e-01] - [ 1.35759679e+00 1.71105694e+00 7.71380669e+02 1.99004975e-01] - [ 1.34187708e+00 1.69493822e+00 7.76734525e+02 2.03980100e-01] - [ 1.32685875e+00 1.67916943e+00 7.81991856e+02 2.08955224e-01] - [ 1.31249908e+00 1.66373282e+00 7.87156544e+02 2.13930348e-01] - [ 1.29875898e+00 1.64861189e+00 7.92232230e+02 2.18905473e-01] - [ 1.28560260e+00 1.63379127e+00 7.97222339e+02 2.23880597e-01] - [ 1.27299696e+00 1.61925663e+00 8.02130094e+02 2.28855721e-01] - [ 1.26091174e+00 1.60499457e+00 8.06958533e+02 2.33830846e-01] - [ 1.24931897e+00 1.59099257e+00 8.11710524e+02 2.38805970e-01] - [ 1.23819281e+00 1.57723889e+00 8.16388777e+02 2.43781095e-01] - [ 1.22750934e+00 1.56372252e+00 8.20995857e+02 2.48756219e-01] - [ 1.21724644e+00 1.55043310e+00 8.25534192e+02 2.53731343e-01] - [ 1.20738355e+00 1.53736092e+00 8.30006086e+02 2.58706468e-01] - [ 1.19790159e+00 1.52449679e+00 8.34413725e+02 2.63681592e-01] - [ 1.18878280e+00 1.51183209e+00 8.38759189e+02 2.68656716e-01] - [ 1.18001066e+00 1.49935864e+00 8.43044453e+02 2.73631841e-01] - [ 1.17156975e+00 1.48706874e+00 8.47271399e+02 2.78606965e-01] - [ 1.16344568e+00 1.47495508e+00 8.51441821e+02 2.83582090e-01] - [ 1.15562501e+00 1.46301077e+00 8.55557428e+02 2.88557214e-01] - [ 1.14809516e+00 1.45122924e+00 8.59619854e+02 2.93532338e-01] - [ 1.14084436e+00 1.43960427e+00 8.63630658e+02 2.98507463e-01] - [ 1.13386159e+00 1.42812997e+00 8.67591331e+02 3.03482587e-01] - [ 1.12713650e+00 1.41680071e+00 8.71503300e+02 3.08457711e-01] - [ 1.12065939e+00 1.40561115e+00 8.75367932e+02 3.13432836e-01] - [ 1.11442115e+00 1.39455620e+00 8.79186535e+02 3.18407960e-01] - [ 1.10841322e+00 1.38363100e+00 8.82960364e+02 3.23383085e-01] - [ 1.10262753e+00 1.37283093e+00 8.86690623e+02 3.28358209e-01] - [ 1.09705651e+00 1.36215155e+00 8.90378469e+02 3.33333333e-01] - [ 1.09169304e+00 1.35158865e+00 8.94025011e+02 3.38308458e-01] - [ 1.08653040e+00 1.34113817e+00 8.97631318e+02 3.43283582e-01] - [ 1.08156225e+00 1.33079625e+00 9.01198417e+02 3.48258706e-01] - [ 1.07678264e+00 1.32055917e+00 9.04727294e+02 3.53233831e-01] - [ 1.07218595e+00 1.31042339e+00 9.08218902e+02 3.58208955e-01] - [ 1.06776688e+00 1.30038549e+00 9.11674157e+02 3.63184080e-01] - [ 1.06352043e+00 1.29044219e+00 9.15093942e+02 3.68159204e-01] - [ 1.05944189e+00 1.28059035e+00 9.18479110e+02 3.73134328e-01] - [ 1.05552682e+00 1.27082694e+00 9.21830481e+02 3.78109453e-01] - [ 1.05177102e+00 1.26114904e+00 9.25148850e+02 3.83084577e-01] - [ 1.04817055e+00 1.25155386e+00 9.28434983e+02 3.88059701e-01] - [ 1.04472169e+00 1.24203868e+00 9.31689619e+02 3.93034826e-01] - [ 1.04142092e+00 1.23260090e+00 9.34913475e+02 3.98009950e-01] - [ 1.03826495e+00 1.22323801e+00 9.38107243e+02 4.02985075e-01] - [ 1.03525066e+00 1.21394758e+00 9.41271591e+02 4.07960199e-01] - [ 1.03237514e+00 1.20472726e+00 9.44407167e+02 4.12935323e-01] - [ 1.02963563e+00 1.19557477e+00 9.47514600e+02 4.17910448e-01] - [ 1.02702957e+00 1.18648793e+00 9.50594496e+02 4.22885572e-01] - [ 1.02455453e+00 1.17746460e+00 9.53647444e+02 4.27860697e-01] - [ 1.02220825e+00 1.16850272e+00 9.56674014e+02 4.32835821e-01] - [ 1.01998862e+00 1.15960030e+00 9.59674761e+02 4.37810945e-01] - [ 1.01789368e+00 1.15075539e+00 9.62650220e+02 4.42786070e-01] - [ 1.01592160e+00 1.14196612e+00 9.65600913e+02 4.47761194e-01] - [ 1.01407067e+00 1.13323064e+00 9.68527345e+02 4.52736318e-01] - [ 1.01233933e+00 1.12454719e+00 9.71430006e+02 4.57711443e-01] - [ 1.01072613e+00 1.11591402e+00 9.74309374e+02 4.62686567e-01] - [ 1.00922975e+00 1.10732945e+00 9.77165912e+02 4.67661692e-01] - [ 1.00784900e+00 1.09879184e+00 9.80000070e+02 4.72636816e-01] - [ 1.00658276e+00 1.09029958e+00 9.82812285e+02 4.77611940e-01] - [ 1.00543008e+00 1.08185111e+00 9.85602984e+02 4.82587065e-01] - [ 1.00439009e+00 1.07344489e+00 9.88372581e+02 4.87562189e-01] - [ 1.00346202e+00 1.06507944e+00 9.91121478e+02 4.92537313e-01] - [ 1.00264522e+00 1.05675330e+00 9.93850069e+02 4.97512438e-01] - [ 1.00193914e+00 1.04846502e+00 9.96558734e+02 5.02487562e-01] - [ 1.00134336e+00 1.04021322e+00 9.99247846e+02 5.07462687e-01] - [ 1.00085710e+00 1.03204368e+00 1.00191750e+03 5.12437811e-01] - [ 1.00047986e+00 1.02392718e+00 1.00456749e+03 5.17412935e-01] - [ 1.00021128e+00 1.01584435e+00 1.00719807e+03 5.22388060e-01] - [ 1.00005131e+00 1.00779388e+00 1.00980956e+03 5.27363184e-01] - [ 1.00000000e+00 9.99774445e-01 1.01240228e+03 5.32338308e-01] - [ 1.00005751e+00 9.91784755e-01 1.01497652e+03 5.37313433e-01] - [ 1.00022409e+00 9.83823535e-01 1.01753259e+03 5.42288557e-01] - [ 1.00050011e+00 9.75889529e-01 1.02007078e+03 5.47263682e-01] - [ 1.00088603e+00 9.67981492e-01 1.02259136e+03 5.52238806e-01] - [ 1.00138242e+00 9.60098196e-01 1.02509461e+03 5.57213930e-01] - [ 1.00198996e+00 9.52238423e-01 1.02758080e+03 5.62189055e-01] - [ 1.00270944e+00 9.44400967e-01 1.03005019e+03 5.67164179e-01] - [ 1.00354176e+00 9.36584632e-01 1.03250304e+03 5.72139303e-01] - [ 1.00448794e+00 9.28788230e-01 1.03493959e+03 5.77114428e-01] - [ 1.00554910e+00 9.21010581e-01 1.03736010e+03 5.82089552e-01] - [ 1.00672651e+00 9.13250511e-01 1.03976479e+03 5.87064677e-01] - [ 1.00802154e+00 9.05506849e-01 1.04215390e+03 5.92039801e-01] - [ 1.00943571e+00 8.97778431e-01 1.04452767e+03 5.97014925e-01] - [ 1.01097065e+00 8.90064093e-01 1.04688630e+03 6.01990050e-01] - [ 1.01262815e+00 8.82362673e-01 1.04923002e+03 6.06965174e-01] - [ 1.01441014e+00 8.74673008e-01 1.05155904e+03 6.11940299e-01] - [ 1.01631868e+00 8.66993934e-01 1.05387356e+03 6.16915423e-01] - [ 1.01835602e+00 8.59324285e-01 1.05617380e+03 6.21890547e-01] - [ 1.02052454e+00 8.51662890e-01 1.05845995e+03 6.26865672e-01] - [ 1.02282682e+00 8.44008572e-01 1.06073219e+03 6.31840796e-01] - [ 1.02526561e+00 8.36360149e-01 1.06299074e+03 6.36815920e-01] - [ 1.02784384e+00 8.28716429e-01 1.06523576e+03 6.41791045e-01] - [ 1.03056465e+00 8.21076211e-01 1.06746744e+03 6.46766169e-01] - [ 1.03343139e+00 8.13438282e-01 1.06968596e+03 6.51741294e-01] - [ 1.03644763e+00 8.05801417e-01 1.07189150e+03 6.56716418e-01] - [ 1.03961718e+00 7.98164375e-01 1.07408422e+03 6.61691542e-01] - [ 1.04294408e+00 7.90525899e-01 1.07626430e+03 6.66666667e-01] - [ 1.04643265e+00 7.82884716e-01 1.07843189e+03 6.71641791e-01] - [ 1.05008750e+00 7.75239528e-01 1.08058716e+03 6.76616915e-01] - [ 1.05391351e+00 7.67589021e-01 1.08273026e+03 6.81592040e-01] - [ 1.05791592e+00 7.59931851e-01 1.08486136e+03 6.86567164e-01] - [ 1.06210027e+00 7.52266651e-01 1.08698060e+03 6.91542289e-01] - [ 1.06647248e+00 7.44592024e-01 1.08908812e+03 6.96517413e-01] - [ 1.07103886e+00 7.36906542e-01 1.09118409e+03 7.01492537e-01] - [ 1.07580615e+00 7.29208742e-01 1.09326863e+03 7.06467662e-01] - [ 1.08078152e+00 7.21497124e-01 1.09534189e+03 7.11442786e-01] - [ 1.08597262e+00 7.13770149e-01 1.09740400e+03 7.16417910e-01] - [ 1.09138765e+00 7.06026235e-01 1.09945510e+03 7.21393035e-01] - [ 1.09703534e+00 6.98263752e-01 1.10149533e+03 7.26368159e-01] - [ 1.10292504e+00 6.90481019e-01 1.10352481e+03 7.31343284e-01] - [ 1.10906676e+00 6.82676303e-01 1.10554367e+03 7.36318408e-01] - [ 1.11547122e+00 6.74847808e-01 1.10755203e+03 7.41293532e-01] - [ 1.12214991e+00 6.66993678e-01 1.10955002e+03 7.46268657e-01] - [ 1.12911518e+00 6.59111986e-01 1.11153775e+03 7.51243781e-01] - [ 1.13638028e+00 6.51200732e-01 1.11351536e+03 7.56218905e-01] - [ 1.14395948e+00 6.43257833e-01 1.11548294e+03 7.61194030e-01] - [ 1.15186813e+00 6.35281122e-01 1.11744062e+03 7.66169154e-01] - [ 1.16012281e+00 6.27268334e-01 1.11938851e+03 7.71144279e-01] - [ 1.16874141e+00 6.19217104e-01 1.12132671e+03 7.76119403e-01] - [ 1.17774327e+00 6.11124957e-01 1.12325534e+03 7.81094527e-01] - [ 1.18714936e+00 6.02989293e-01 1.12517451e+03 7.86069652e-01] - [ 1.19698242e+00 5.94807385e-01 1.12708431e+03 7.91044776e-01] - [ 1.20726717e+00 5.86576360e-01 1.12898485e+03 7.96019900e-01] - [ 1.21803053e+00 5.78293190e-01 1.13087623e+03 8.00995025e-01] - [ 1.22930185e+00 5.69954676e-01 1.13275856e+03 8.05970149e-01] - [ 1.24111323e+00 5.61557433e-01 1.13463191e+03 8.10945274e-01] - [ 1.25349984e+00 5.53097870e-01 1.13649641e+03 8.15920398e-01] - [ 1.26650028e+00 5.44572172e-01 1.13835213e+03 8.20895522e-01] - [ 1.28015705e+00 5.35976275e-01 1.14019917e+03 8.25870647e-01] - [ 1.29451704e+00 5.27305842e-01 1.14203762e+03 8.30845771e-01] - [ 1.30963215e+00 5.18556231e-01 1.14386757e+03 8.35820896e-01] - [ 1.32555995e+00 5.09722466e-01 1.14568911e+03 8.40796020e-01] - [ 1.34236455e+00 5.00799197e-01 1.14750233e+03 8.45771144e-01] - [ 1.36011752e+00 4.91780654e-01 1.14930731e+03 8.50746269e-01] - [ 1.37889909e+00 4.82660600e-01 1.15110413e+03 8.55721393e-01] - [ 1.39879948e+00 4.73432273e-01 1.15289289e+03 8.60696517e-01] - [ 1.41992062e+00 4.64088316e-01 1.15467365e+03 8.65671642e-01] - [ 1.44237809e+00 4.54620702e-01 1.15644650e+03 8.70646766e-01] - [ 1.46630363e+00 4.45020637e-01 1.15821152e+03 8.75621891e-01] - [ 1.49184806e+00 4.35278454e-01 1.15996879e+03 8.80597015e-01] - [ 1.51918507e+00 4.25383480e-01 1.16171838e+03 8.85572139e-01] - [ 1.54851580e+00 4.15323883e-01 1.16346037e+03 8.90547264e-01] - [ 1.58007469e+00 4.05086480e-01 1.16519484e+03 8.95522388e-01] - [ 1.61413689e+00 3.94656507e-01 1.16692185e+03 9.00497512e-01] - [ 1.65102777e+00 3.84017340e-01 1.16864147e+03 9.05472637e-01] - [ 1.69113540e+00 3.73150142e-01 1.17035379e+03 9.10447761e-01] - [ 1.73492690e+00 3.62033422e-01 1.17205886e+03 9.15422886e-01] - [ 1.78297036e+00 3.50642479e-01 1.17375676e+03 9.20398010e-01] - [ 1.83596478e+00 3.38948683e-01 1.17544755e+03 9.25373134e-01] - [ 1.89478143e+00 3.26918531e-01 1.17713131e+03 9.30348259e-01] - [ 1.96052259e+00 3.14512405e-01 1.17880809e+03 9.35323383e-01] - [ 2.03460654e+00 3.01682875e-01 1.18047796e+03 9.40298507e-01] - [ 2.11889442e+00 2.88372355e-01 1.18214099e+03 9.45273632e-01] - [ 2.21588518e+00 2.74509772e-01 1.18379724e+03 9.50248756e-01] - [ 2.32902692e+00 2.60005685e-01 1.18544677e+03 9.55223881e-01] - [ 2.46323657e+00 2.44744860e-01 1.18708965e+03 9.60199005e-01] - [ 2.62581558e+00 2.28574507e-01 1.18872592e+03 9.65174129e-01] - [ 2.82817604e+00 2.11284549e-01 1.19035566e+03 9.70149254e-01] - [ 3.08938842e+00 1.92572196e-01 1.19197891e+03 9.75124378e-01] - [ 3.44436790e+00 1.71972158e-01 1.19359575e+03 9.80099502e-01] - [ 3.96613421e+00 1.48700149e-01 1.19520622e+03 9.85074627e-01] - [ 4.84404272e+00 1.21224791e-01 1.19681038e+03 9.90049751e-01] - [ 6.83162862e+00 8.55864718e-02 1.19840829e+03 9.95024876e-01]] diff --git a/samples/python/gasdynamics/isentropic/runtest b/samples/python/gasdynamics/isentropic/runtest deleted file mode 100755 index b8d234166..000000000 --- a/samples/python/gasdynamics/isentropic/runtest +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=isentropic.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of txt files on "`pwd` " test" - echo " see diff_outi_0.txt " -fi - diff --git a/samples/python/gasdynamics/soundSpeed/cleanup b/samples/python/gasdynamics/soundSpeed/cleanup deleted file mode 100755 index e687b3e65..000000000 --- a/samples/python/gasdynamics/soundSpeed/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* gri30.xml diff --git a/samples/python/gasdynamics/soundSpeed/output_blessed_0.txt b/samples/python/gasdynamics/soundSpeed/output_blessed_0.txt deleted file mode 100644 index cb3e8e31a..000000000 --- a/samples/python/gasdynamics/soundSpeed/output_blessed_0.txt +++ /dev/null @@ -1,27 +0,0 @@ -300.0 (351.82534066944891, 351.8250735474266, 351.82739542267927) -400.0 (408.99762253715664, 404.61002797247562, 404.61285084008227) -500.0 (450.54302243641064, 450.54285915857662, 450.54565488426772) -600.0 (491.48777666765506, 491.4825367705397, 491.48548196045675) -700.0 (528.63939347726443, 528.57720547399811, 528.58026450229249) -800.0 (562.85752393486234, 562.65548024407678, 562.65863881973451) -900.0 (594.67468742563494, 594.39231087352425, 594.39568853810351) -1000.0 (623.17352077107262, 623.19966500762689, 624.39049804405829) -1100.0 (652.93693985378866, 653.02770640001893, 653.03114895967565) -1200.0 (680.29440062448919, 680.38365659341082, 680.387188088931) -1300.0 (706.48453994381532, 706.62737071341235, 706.63098586776698) -1400.0 (731.58084449748742, 731.89895205153232, 731.90264091531719) -1500.0 (755.59157150353144, 756.31711840784681, 756.3208633123752) -1600.0 (778.45872422760021, 779.98847800500209, 779.99224954304225) -1700.0 (800.07942524649718, 803.01612664977131, 803.01988045690007) -1800.0 (820.35488841346239, 825.50784437388768, 825.51152072731475) -1900.0 (839.26524874640552, 847.58372501158021, 847.58725317195024) -2000.0 (856.94736141827138, 869.38269400029901, 869.38600225658013) -2100.0 (873.73205919650115, 891.06705515512772, 891.07008400251209) -2200.0 (889.93131818730183, 912.82406401226501, 912.82677784616817) -2300.0 (906.66391467318829, 934.86381318170402, 934.86620610155194) -2400.0 (923.87654325847018, 957.41374534124031, 957.4158377683176) -2500.0 (942.11399868395097, 980.71182280600999, 980.71365409571933) -2600.0 (961.76962417690152, 1005.0022247908848, 1005.0038406420291) -2700.0 (982.98873750142286, 1030.5372880714492, 1030.5387343778259) -2800.0 (1005.8602093491274, 1057.5854577063606, 1057.5867770605248) -2900.0 (1030.56018911672, 1086.4371584109647, 1086.4383877398168) diff --git a/samples/python/gasdynamics/soundSpeed/runtest b/samples/python/gasdynamics/soundSpeed/runtest deleted file mode 100755 index d4f50e967..000000000 --- a/samples/python/gasdynamics/soundSpeed/runtest +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=soundSpeed.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of txt files on "`pwd` " test" - echo " see diff_outi_0.txt " -fi - diff --git a/samples/python/gasdynamics/soundSpeed/soundSpeed.py b/samples/python/gasdynamics/soundSpeed/soundSpeed.py deleted file mode 100644 index ad4e0ee34..000000000 --- a/samples/python/gasdynamics/soundSpeed/soundSpeed.py +++ /dev/null @@ -1,61 +0,0 @@ -from Cantera import * -import math - -def equilSoundSpeeds(gas, rtol = 1.0e-6, maxiter = 5000): - - """Returns a tuple containing the equilibrium and frozen sound - speeds for a gas with an equilibrium composition. The gas is - first set to an equilibrium state at the temperature and pressure - of the gas, since otherwise the equilibrium sound speed is not - defined. - - """ - - # set the gas to equilibrium at its current T and P - gas.equilibrate('TP', rtol = rtol, maxiter = maxiter) - - # save properties - s0 = gas.entropy_mass() - p0 = gas.pressure() - r0 = gas.density() - - # perturb the pressure - p1 = p0*1.0001 - - # set the gas to a state with the same entropy and composition but - # the perturbed pressure - gas.set(S = s0, P = p1) - - # save the density for this case for the frozen sound speed - rho_frozen = gas.density() - - # now equilibrate the gas holding S and P constant - gas.equilibrate("SP", loglevel=0, rtol = rtol, maxiter = maxiter) # , rtol = 1.0e-3, maxsteps=10000) - - r1 = gas.density() - - # equilibrium sound speed - aequil = math.sqrt((p1 - p0)/(r1 - r0)); - - # frozen sound speed - afrozen = math.sqrt((p1 - p0)/(rho_frozen - r0)); - - # compute the frozen sound speed using the ideal gas - # expression as a check - cp = gas.cp_mass() - cv = gas.cv_mass() - gamma = cp/cv - afrozen2 = math.sqrt(gamma*GasConstant*gas.temperature() - /gas.meanMolecularWeight()) - return (aequil, afrozen, afrozen2) - - -# test program -if __name__ == "__main__": - - gas = GRI30() - gas.set(X = 'CH4:1.00, O2:2.0, N2:7.52') - for n in range(27): - temp = 300.0 + n*100.0 - gas.set(T = temp, P = OneAtm) - print temp, equilSoundSpeeds(gas) diff --git a/samples/python/kinetics/cleanup b/samples/python/kinetics/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/kinetics/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/kinetics/output_blessed_0.txt b/samples/python/kinetics/output_blessed_0.txt deleted file mode 100644 index ab423f6e5..000000000 --- a/samples/python/kinetics/output_blessed_0.txt +++ /dev/null @@ -1,326 +0,0 @@ - 2 O <=> O2 3.8997e+07 3.4781e-75 - H + O <=> OH 1.3541e+08 1.1444e-63 - H2 + O <=> H + OH 5195.5 61291 - O + HO2 <=> O2 + OH 2e+10 4.4557e-29 - O + H2O2 <=> OH + HO2 1.0567e+06 2.7088e-06 - O + CH <=> H + CO 5.7e+10 5.4575e-117 - O + CH2 <=> H + HCO 8e+10 2.1659e-55 - O + CH2(S) <=> H2 + CO 1.5e+10 6.9915e-127 - O + CH2(S) <=> H + HCO 1.5e+10 6.2805e-63 - O + CH3 <=> H + CH2O 5.06e+10 8.349e-39 - O + CH4 <=> OH + CH3 2879.5 8090.8 - O + CO <=> CO2 1.6211e+05 5.4285e-82 - O + HCO <=> OH + CO 3e+10 3.9397e-53 - O + HCO <=> H + CO2 3e+10 1.561e-68 - O + CH2O <=> OH + HCO 1.0286e+08 0.00016629 - O + CH2OH <=> OH + CH2O 1e+10 1.7292e-43 - O + CH3O <=> OH + CH2O 1e+10 1.112e-49 - O + CH3OH <=> OH + CH2OH 3.3368e+06 10.709 - O + CH3OH <=> OH + CH3O 46166 2.3038e+05 - O + C2H <=> CH + CO 5e+10 1.4518e-47 - O + C2H2 <=> H + HCCO 5.0171e+07 2.8736e-07 - O + C2H2 <=> OH + C2H 1.2034e-08 3.6658e+12 - O + C2H2 <=> CH2 + CO 2.5792e+07 6.1434e-29 - O + C2H3 <=> H + CH2CO 3e+10 3.6202e-54 - O + C2H4 <=> CH3 + HCO 2.9497e+08 7.1044e-14 - O + C2H5 <=> CH3 + CH2O 2.24e+10 5.4747e-48 - O + C2H6 <=> OH + C2H5 3.6667e+05 148.13 - O + HCCO <=> H + 2 CO 1e+11 1.7495e-68 - O + CH2CO <=> OH + HCCO 14864 2.4948e+05 - O + CH2CO <=> CH2 + CO2 1.818e+08 5.0279e-28 - O2 + CO <=> O + CO2 3.7705e-26 1.4157e-30 - O2 + CH2O <=> HO2 + HCO 7.255e-19 5.2649e+08 - H + O2 <=> HO2 8.4255e+08 3.1963e-24 - H + 2 O2 <=> O2 + HO2 1.7637e+10 6.691e-23 - H + O2 + H2O <=> H2O + HO2 1.4755e+11 5.5974e-22 - H + O2 + N2 <=> HO2 + N2 2.2047e+10 8.3638e-23 - H + O2 + AR <=> HO2 + AR 7.3013e+09 2.7699e-23 - H + O2 <=> O + OH 0.22271 2.1105e+10 - 2 H <=> H2 0 0 - H2 + 2 H <=> 2 H2 2.9374e+09 2.1045e-63 - 2 H + H2O <=> H2 + H2O 4.8056e+10 3.4429e-62 - 2 H + CO2 <=> H2 + CO2 6.1111e+09 4.3782e-63 - H + OH <=> H2O 7.2488e+09 1.9231e-73 - H + HO2 <=> O + H2O 1.2882e+09 8.5369e-31 - H + HO2 <=> H2 + O2 7.4689e+09 1.4105e-30 - H + HO2 <=> 2 OH 2.8953e+10 6.1125e-18 - H + H2O2 <=> H2 + HO2 1.7738e+05 3.8546e-08 - H + H2O2 <=> OH + H2O 2.3848e+07 4.0515e-44 - H + CH <=> H2 + C 1.65e+11 3.2284e-06 - H + CH2 <=> CH3 5.2575e+10 4.5097e-66 - H + CH2(S) <=> H2 + CH 3e+10 14.604 - H + CH3 <=> CH4 2.2624e+11 6.8052e-61 - H + CH4 <=> H2 + CH3 86.241 20.541 - H + HCO <=> CH2O 1.2527e+10 6.5484e-50 - H + HCO <=> H2 + CO 7.34e+10 8.171e-54 - H + CH2O <=> CH2OH 1.1795e+07 5.765e-12 - H + CH2O <=> CH3O 1.275e+07 9.6902e-06 - H + CH2O <=> H2 + HCO 2.9372e+07 4.0254e-06 - H + CH2OH <=> CH3OH 1.4667e+09 3.8627e-57 - H + CH2OH <=> H2 + CH2O 2e+10 2.9315e-44 - H + CH2OH <=> OH + CH3 1.0827e+10 1.1346e+06 - H + CH2OH <=> H2O + CH2(S) 7.056e+09 1.4789e+06 - H + CH3O <=> CH3OH 7.5368e+05 1.2765e-66 - H + CH3O <=> H + CH2OH 1.7954e+07 11.546 - H + CH3O <=> H2 + CH2O 2e+10 1.8853e-50 - H + CH3O <=> OH + CH3 3.1245e+10 2.1058 - H + CH3O <=> H2O + CH2(S) 1.1724e+10 1.5803 - H + CH3OH <=> H2 + CH2OH 7.6681e+05 0.2086 - H + CH3OH <=> H2 + CH3O 1.8945e+05 80136 - H + C2H <=> C2H2 2.7906e+11 7.7427e-81 - H + C2H2 <=> C2H3 9.3291e+07 2.2297e-15 - H + C2H3 <=> C2H4 1.2514e+10 2.8585e-66 - H + C2H3 <=> H2 + C2H2 3e+10 8.9929e-40 - H + C2H4 <=> C2H5 3.2606e+08 1.6797e-15 - H + C2H4 <=> H2 + C2H3 2.9695 9313.7 - H + C2H5 <=> C2H6 8.455e+10 1.7688e-57 - H + C2H5 <=> H2 + C2H4 2e+09 2.7814e-40 - H + C2H6 <=> H2 + C2H5 19131 0.65517 - H + HCCO <=> CH2(S) + CO 1e+11 0.00026891 - H + CH2CO <=> H2 + HCCO 74319 1.0574e+05 - H + CH2CO <=> CH3 + CO 3.5961e+07 2.5476e-18 - H + HCCOH <=> H + CH2CO 1e+10 5.3609e-13 - H2 + CO <=> CH2O 1.2287e-50 5.77e-46 - H2 + OH <=> H + H2O 3.7688e+06 0.00013956 - 2 OH <=> H2O2 3.851e+09 6.0139e-23 - 2 OH <=> O + H2O 1.0836e+09 0.0034014 - OH + HO2 <=> O2 + H2O 3.3544e+10 2.3458e-40 - OH + H2O2 <=> H2O + HO2 9.7716e+08 7.8632e-15 - OH + H2O2 <=> H2O + HO2 6.3934e-07 5.1448e-30 - OH + C <=> H + CO 5e+10 2.0741e-101 - OH + CH <=> H + HCO 3e+10 2.1872e-54 - OH + CH2 <=> H + CH2O 2e+10 3.3492e-44 - OH + CH2 <=> H2O + CH 6.6354e+06 7.7346e-07 - OH + CH2(S) <=> H + CH2O 3e+10 7.7693e-51 - OH + CH3 <=> CH3OH 6.9216e+10 1.7394e-51 - OH + CH3 <=> H2O + CH2 57969 0.017929 - OH + CH3 <=> H2O + CH2(S) 2.866e+10 5.732e+10 - OH + CH4 <=> H2O + CH3 4.9037e+06 4.325e-05 - OH + CO <=> H + CO2 4.6614e+07 1.8469e-08 - OH + HCO <=> H2O + CO 5e+10 2.0612e-64 - OH + CH2O <=> H2O + HCO 6.0804e+09 3.0858e-14 - OH + CH2OH <=> H2O + CH2O 5e+09 2.7139e-55 - OH + CH3O <=> H2O + CH2O 5e+09 1.7454e-61 - OH + CH3OH <=> H2O + CH2OH 5.3031e+08 5.3423e-09 - OH + CH3OH <=> H2O + CH3O 4.5799e+07 0.0007174 - OH + C2H <=> H + HCCO 2e+10 3.7604e-25 - OH + C2H2 <=> H + CH2CO 1.6368e+05 5.5853e-11 - OH + C2H2 <=> H + HCCOH 0.036751 2.3394e+05 - OH + C2H2 <=> H2O + C2H 0.19191 1.8351e+08 - OH + C2H2 <=> CH3 + CO 1.1205e+05 2.7086e-36 - OH + C2H3 <=> H2O + C2H2 5e+09 5.5502e-51 - OH + C2H4 <=> H2O + C2H3 4.8903e+06 0.56798 - OH + C2H6 <=> H2O + C2H5 1.468e+08 1.8616e-07 - OH + CH2CO <=> H2O + HCCO 2.6187e+08 0.013797 - 2 HO2 <=> O2 + H2O2 2.0016e+09 1.7395e-18 - 2 HO2 <=> O2 + H2O2 761.1 6.6144e-25 - HO2 + CH2 <=> OH + CH2O 2e+10 7.0708e-72 - HO2 + CH3 <=> O2 + CH4 1e+09 7.929e-31 - HO2 + CH3 <=> OH + CH3O 3.78e+10 1.1841e-07 - HO2 + CO <=> OH + CO2 9.6354e-07 8.0599e-50 - HO2 + CH2O <=> H2O2 + HCO 0.91332 0.576 - O2 + C <=> O + CO 2.2071e+10 8.676e-91 - C + CH2 <=> H + C2H 5e+10 2.6525e-45 - C + CH3 <=> H + C2H2 5e+10 8.5797e-61 - O2 + CH <=> O + HCO 6.71e+10 4.6359e-43 - H2 + CH <=> H + CH2 5.8592e+08 1.8614e+11 - H2O + CH <=> H + CH2O 2.026e+10 2.9106e-31 - CH + CH2 <=> H + C2H2 4e+10 1.6079e-81 - CH + CH3 <=> H + C2H3 3e+10 3.36e-28 - CH + CH4 <=> H + C2H4 6e+10 5.1032e-32 - CH + CO <=> HCCO 1.49e+10 8.1543e-39 - CH + CO2 <=> CO + HCO 0.59502 1.0949e-49 - CH + CH2O <=> H + CH2CO 2.2442e+11 1.8383e-42 - CH + HCCO <=> CO + C2H2 5e+10 8.3583e-103 - O2 + CH2 => H + OH + CO 4.0387e+08 0 - H2 + CH2 <=> H + CH3 243.37 0.029138 - 2 CH2 <=> H2 + C2H2 3185 4.03e-91 - CH2 + CH3 <=> H + C2H4 4e+10 4.4963e-34 - CH2 + CH4 <=> 2 CH3 209.23 0.0059664 - CH2 + CO <=> CH2CO 6.2186e+06 7.5297e-45 - CH2 + HCCO <=> CO + C2H3 3e+10 5.2663e-56 - CH2(S) + N2 <=> CH2 + N2 5.4828e+09 847.91 - CH2(S) + AR <=> CH2 + AR 3.2897e+09 508.75 - O2 + CH2(S) <=> H + OH + CO 2.8e+10 1.7262e-43 - O2 + CH2(S) <=> H2O + CO 1.2e+10 1.9627e-126 - H2 + CH2(S) <=> H + CH3 7e+10 1.2961 - H2O + CH2(S) <=> CH3OH 5.8495e+10 7.3502e-52 - H2O + CH2(S) <=> H2O + CH2 3e+10 4639.5 - CH2(S) + CH3 <=> H + C2H4 3.1219e+10 5.4271e-41 - CH2(S) + CH4 <=> 2 CH3 4.1625e+10 0.18357 - CH2(S) + CO <=> CH2 + CO 9e+09 1391.8 - CH2(S) + CO2 <=> CH2 + CO2 7e+09 1082.5 - CH2(S) + CO2 <=> CO + CH2O 1.4e+10 9.1507e-36 - CH2(S) + C2H6 <=> CH3 + C2H5 1.0063e+11 6.3809e-05 - O2 + CH3 <=> O + CH3O 2.2246e-12 3.1279e+09 - O2 + CH3 <=> OH + CH2O 3.6682e-06 5.7357e-44 - H2O2 + CH3 <=> HO2 + CH4 5421.4 4.9463e-09 - 2 CH3 <=> C2H6 2.6706e+10 3.7718e-49 - 2 CH3 <=> H + C2H5 229.53 1.5496e+11 - CH3 + HCO <=> CH4 + CO 2.648e+10 1.2376e-53 - CH3 + CH2O <=> CH4 + HCO 1632.8 9.3951e-10 - CH3 + CH3OH <=> CH4 + CH2OH 8.9469 1.0219e-05 - CH3 + CH3OH <=> CH4 + CH3O 2.9823 5.2965 - CH3 + C2H4 <=> CH4 + C2H3 4.0571 53425 - CH3 + C2H6 <=> CH4 + C2H5 3.0599 0.00043996 - H2O + HCO <=> H + H2O + CO 2.0641 3.2073e+08 - HCO <=> H + CO 0.020907 3.2485e+06 - O2 + HCO <=> HO2 + CO 6.8759e+09 4.0531e-15 - O2 + CH2OH <=> HO2 + CH2O 3.9777e+09 3.0873e-05 - O2 + CH3O <=> HO2 + CH2O 1.0693e+06 5.3376e-15 - O2 + C2H <=> CO + HCO 3.5482e+10 7.1181e-101 - H2 + C2H <=> H + C2H2 3.4032e+08 1.3179e-11 - O2 + C2H3 <=> HCO + CH2O 3.0078e+09 3.0615e-55 - C2H4 <=> H2 + C2H2 5.5348e-50 7.2633e-24 - O2 + C2H5 <=> HO2 + C2H4 1.263e+06 0.00093008 - O2 + HCCO <=> OH + 2 CO 7.6388e+08 1.2664e-59 - 2 HCCO <=> 2 CO + C2H2 1e+10 3.0545e-55 - N + NO <=> O + N2 1.4885e+10 9.2765e-45 - O2 + N <=> O + NO 49684 9.4241e-20 - OH + N <=> H + NO 1.7615e+10 3.5258e-25 - O + N2O <=> O2 + N2 18.673 7.3351e-58 - O + N2O <=> 2 NO 3.9627e-07 4.7378e-35 - H + N2O <=> OH + N2 0.0068223 2.5396e-50 - OH + N2O <=> HO2 + N2 9.1024e-07 1.6049e-26 - N2O <=> O + N2 2.3027e-31 1.0142e-07 - HO2 + NO <=> OH + NO2 4.7201e+09 1.7182e+05 - O + NO <=> NO2 2.7692e+09 4.0354e-39 - O + NO2 <=> O2 + NO 5.8331e+09 3.5701e-25 - H + NO2 <=> OH + NO 7.2164e+10 4.1854e-13 - O + NH <=> H + NO 4e+10 6.2999e-41 - H + NH <=> H2 + N 1.8397e+10 1.2271e-07 - OH + NH <=> H + HNO 2e+10 0.1975 - OH + NH <=> H2O + N 1.8775e+09 4.6373e-19 - O2 + NH <=> O + HNO 763.48 714.46 - O2 + NH <=> OH + NO 5.624e+06 8.3938e-34 - N + NH <=> H + N2 1.5e+10 1.4723e-95 - H2O + NH <=> H2 + HNO 1.6275 0.43401 - NH + NO <=> OH + N2 5.8172e+09 2.8526e-61 - NH + NO <=> H + N2O 2.8028e+10 3.6921e-13 - O + NH2 <=> OH + NH 3e+09 15.269 - O + NH2 <=> H + HNO 3.9e+10 1.9602e-09 - H + NH2 <=> H2 + NH 8.7719e+07 0.037846 - OH + NH2 <=> H2O + NH 1.0116e+09 1.6163e-11 - NNH <=> H + N2 3.3e+08 1.4238 - NNH <=> H + N2 1.3286e+06 0.0057323 - O2 + NNH <=> HO2 + N2 5e+09 8.1838e-32 - O + NNH <=> OH + N2 2.5e+10 9.1162e-70 - O + NNH <=> NH + NO 7e+10 52.053 - H + NNH <=> H2 + N2 5e+10 1.5455e-70 - OH + NNH <=> H2O + N2 2e+10 2.2893e-81 - CH3 + NNH <=> CH4 + N2 2.5e+10 3.2445e-70 - H + NO <=> HNO 5.6518e+08 2.995e-23 - O + HNO <=> OH + NO 2.5e+10 3.9873e-30 - H + HNO <=> H2 + NO 1.8071e+10 2.4431e-31 - OH + HNO <=> H2O + NO 3.2549e+09 1.6295e-42 - O2 + HNO <=> HO2 + NO 3.3862 0.24241 - O + CN <=> CO + N 7.7e+10 6.9621e-46 - OH + CN <=> H + NCO 4e+10 2.1214e-10 - H2O + CN <=> OH + HCN 29417 1.3473 - O2 + CN <=> O + NCO 1.2844e+10 6.4551 - H2 + CN <=> H + HCN 8.0717e+06 1.3689e-08 - O + NCO <=> CO + NO 2.35e+10 8.0193e-61 - H + NCO <=> CO + NH 5.4e+10 1.17e-09 - OH + NCO <=> H + CO + NO 2.5e+09 1.0094e+10 - N + NCO <=> CO + N2 2e+10 4.2533e-115 - O2 + NCO <=> CO2 + NO 5.387e-06 6.9023e-81 - NCO <=> CO + N 1.0631e-29 2.1445e+06 - NO + NCO <=> CO + N2O 9.4287e+09 2.6911e-33 - NO + NCO <=> CO2 + N2 1.1035e+10 4.6452e-96 - HCN <=> H + CN 3.3593e-76 2.7647e+11 - O + HCN <=> H + NCO 16567 0.61117 - O + HCN <=> CO + NH 4137.7 3.3073e-21 - O + HCN <=> OH + CN 1.3439e-09 9.3477e+06 - OH + HCN <=> H + HOCN 0.021385 1.2728e+06 - OH + HCN <=> H + HNCO 37.971 8.3627e-10 - OH + HCN <=> CO + NH2 0.097543 1.5318e-17 - H + HCN <=> H2CN 1.6858e+09 9.7145e-06 - N + H2CN <=> CH2 + N2 3.0673e+10 9.9269e-48 - C + N2 <=> N + CN 1.8815e-23 6.9199e+10 - CH + N2 <=> N + HCN 1.0224e-06 0.00012478 - CH + N2 <=> HCNN 2.0209e+09 7.4352e-10 - CH2 + N2 <=> NH + HCN 1.2365e-44 7.1215e-28 - CH2(S) + N2 <=> NH + HCN 4.4518e-40 3.9653e-30 - C + NO <=> O + CN 1.9e+10 4.3549e-11 - C + NO <=> CO + N 2.9e+10 6.01e-67 - CH + NO <=> O + HCN 4.1e+10 3.1183e-42 - CH + NO <=> H + NCO 1.62e+10 4.5454e-47 - CH + NO <=> HCO + N 2.46e+10 8.9604e-20 - CH2 + NO <=> H + HNCO 1.4053e+10 8.7412e-55 - CH2 + NO <=> OH + HCN 1.5832e+09 4.4715e-45 - CH2 + NO <=> H + HCNO 1.8429e+09 1.9708e-05 - CH2(S) + NO <=> H + HNCO 1.4053e+10 1.3518e-61 - CH2(S) + NO <=> OH + HCN 1.5832e+09 6.9151e-52 - CH2(S) + NO <=> H + HCNO 1.8429e+09 3.0479e-12 - CH3 + NO <=> H2O + HCN 1.0045e-10 8.7744e-71 - CH3 + NO <=> OH + H2CN 1.4304e-07 27.141 - O + HCNN <=> H + CO + N2 2.2e+10 5.7252e-99 - O + HCNN <=> NO + HCN 2e+09 1.1223e-76 - O2 + HCNN <=> O + HCO + N2 1.2e+10 2.2534e-25 - OH + HCNN <=> H + HCO + N2 1.2e+10 2.378e-36 - H + HCNN <=> CH2 + N2 1e+11 6.1861e-41 - O + HNCO <=> CO2 + NH 195.82 2.8158e-27 - O + HNCO <=> CO + HNO 1.0277e-23 3.6832e-48 - O + HNCO <=> OH + NCO 1.8384 3.0793e+06 - H + HNCO <=> CO + NH2 6.2381e+05 4.448 - H + HNCO <=> H2 + NCO 0.033508 4757.8 - OH + HNCO <=> H2O + NCO 4.0893e+05 2.1501 - OH + HNCO <=> CO2 + NH2 40893 1.1553e-16 - HNCO <=> CO + NH 1.8387e-50 7.8953e+07 - H + HCNO <=> H + HNCO 3.4421e+08 2.0021e-42 - H + HCNO <=> OH + HCN 2.1521e+07 5.6836e-33 - H + HCNO <=> CO + NH2 1.8505e+07 7.6748e-49 - H + HOCN <=> H + HNCO 6.285e+07 2.3257e-11 - HCCO + NO <=> CO + HCNO 9e+09 4.0026e-26 - CH3 + N <=> H + H2CN 6.3997e+10 2.4305e-16 - CH3 + N <=> H2 + HCN 1.0124e+10 4.7801e-75 - H + NH3 <=> H2 + NH2 28.482 9512 - OH + NH3 <=> H2O + NH2 9.2611e+07 1.1453 - O + NH3 <=> OH + NH2 11823 4.6581e+07 - CO2 + NH <=> CO + HNO 0.35177 8767.1 - NO2 + CN <=> NO + NCO 4.7365e+10 1.4569e-33 - NO2 + NCO <=> CO2 + N2O 1.0604e+10 6.9551e-72 - CO2 + N <=> CO + NO 17.589 8.8858e-19 - O + CH3 => H2 + H + CO 3.37e+10 0 - O + C2H4 <=> H + CH2CHO 1.581e+08 0.0077353 - O + C2H5 <=> H + CH3CHO 1.096e+11 3.6118e-43 - OH + HO2 <=> O2 + H2O 1.1867 8.299e-51 - OH + CH3 => H2 + CH2O 2.6311e+09 0 - H2 + CH <=> CH3 2.0025e+10 5.4567e-64 - O2 + CH2 => 2 H + CO2 4.6849e+08 0 - O2 + CH2 <=> O + CH2O 1.9386e+08 3.0764e-35 - 2 CH2 => 2 H + C2H2 1975.7 0 - H2O + CH2(S) => H2 + CH2O 1.3621e+09 0 - O2 + C2H3 <=> O + CH2CHO 1.5552e+09 1.9488e+05 - O2 + C2H3 <=> HO2 + C2H2 2.4776e+07 0.0039327 - O + CH3CHO <=> OH + CH2CHO 2.8139e+08 6853.9 - O + CH3CHO => OH + CH3 + CO 2.8139e+08 0 - O2 + CH3CHO => HO2 + CH3 + CO 9.0869e-19 0 - H + CH3CHO <=> H2 + CH2CHO 2.7115e+07 55.984 - H + CH3CHO => H2 + CH3 + CO 2.7115e+07 0 - OH + CH3CHO => H2O + CH3 + CO 9.7471e+09 0 - HO2 + CH3CHO => H2O2 + CH3 + CO 6.2066 0 - CH3 + CH3CHO => CH3 + CH4 + CO 3209.6 0 - H + CH2CO <=> CH2CHO 9.212e+10 8.5315e-12 - O + CH2CHO => H + CH2 + CO2 1.5e+11 0 - O2 + CH2CHO => OH + CO + CH2O 1.81e+07 0 - O2 + CH2CHO => OH + 2 HCO 2.35e+07 0 - H + CH2CHO <=> CH3 + HCO 2.2e+10 0.1083 - H + CH2CHO <=> H2 + CH2CO 1.1e+10 8.5093e-41 - OH + CH2CHO <=> H2O + CH2CO 1.2e+10 3.4375e-51 - OH + CH2CHO <=> HCO + CH2OH 3.01e+10 1414 - CH3 + C2H5 <=> C3H8 9.4024e+09 1.5571e-47 - O + C3H8 <=> OH + C3H7 1.6489e+06 1181.2 - H + C3H8 <=> H2 + C3H7 30962 1.8801 - OH + C3H8 <=> H2O + C3H7 1.8971e+08 4.266e-07 - H2O2 + C3H7 <=> HO2 + C3H8 1.6693e+05 0.00059737 - CH3 + C3H8 <=> CH4 + C3H7 6.1039 0.0015562 - CH3 + C2H4 <=> C3H7 1606.3 1.1615e-09 - O + C3H7 <=> CH2O + C2H5 9.64e+10 1.1332e-49 - H + C3H7 <=> C3H8 3.3376e+10 3.9377e-58 - H + C3H7 <=> CH3 + C2H5 2.427e+08 0.001729 - OH + C3H7 <=> CH2OH + C2H5 2.41e+10 1638.3 - HO2 + C3H7 <=> O2 + C3H8 5.3109e+08 1.6517e-27 - HO2 + C3H7 => OH + CH2O + C2H5 2.41e+10 0 - CH3 + C3H7 <=> 2 C2H5 3.106e+09 1.4939e+07 -units: kmol, m, s diff --git a/samples/python/kinetics/ratecoeffs.py b/samples/python/kinetics/ratecoeffs.py deleted file mode 100644 index 0a91140f5..000000000 --- a/samples/python/kinetics/ratecoeffs.py +++ /dev/null @@ -1,46 +0,0 @@ -# print forward and reverse rate coefficients for all reactions - -from Cantera import * - - -def show_rate_coefficients(mech, doIrrev = 0): - - """ Print the rate coefficients for a reaction mechanism. The - rate coefficients include all factors that multiply the reactant - concentrations in the law of mass action. The rate coefficients - may depend on temperature and/or pressure, and are evaluated at - the temperature and pressure of the object 'mech.' - - If doIrrev has a non-zero value, then the reverse rate coefficients - will be computed for all reactions, including irreversible - ones. Otherwise, the rate coefficients for irreversible reactions - will be set to zero. """ - - # get the array of forward rate coefficients - kf = mech.fwdRateConstants() - - # get the array of reverse rate coefficients - kr = mech.revRateConstants(doIrreversible = doIrrev) - - nr = mech.nReactions() - - # get the array of reaction equations - eqs = mech.reactionEqn(range(nr)) - - for i in range(nr): - print '%40s %12.5g %12.5g ' % (eqs[i], kf[i], kr[i]) - - print 'units: kmol, m, s' - - - -if __name__ == "__main__": - import sys - if len(sys.argv) == 2: - mech = importPhase(sys.argv[1]) - elif len(sys.argv) > 2: - mech = importPhase(sys.argv[1], sys.argv[2]) - else: - mech = GRI30() - - show_rate_coefficients(mech) diff --git a/samples/python/kinetics/runtest b/samples/python/kinetics/runtest deleted file mode 100755 index 0aee0445f..000000000 --- a/samples/python/kinetics/runtest +++ /dev/null @@ -1,44 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=ratecoeffs.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog >output_0.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of txt files on "`pwd` " test" -fi - diff --git a/samples/python/liquid_vapor/critProperties/cleanup b/samples/python/liquid_vapor/critProperties/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/liquid_vapor/critProperties/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/liquid_vapor/critProperties/critProperties.py b/samples/python/liquid_vapor/critProperties/critProperties.py deleted file mode 100644 index 798bdd427..000000000 --- a/samples/python/liquid_vapor/critProperties/critProperties.py +++ /dev/null @@ -1,27 +0,0 @@ -""" -Print the critical state properties for the fluids for which Cantera has -built-in liquid/vapor equations of state. -""" - -from Cantera import * -from Cantera.liquidvapor import * - -fluids = {'water':Water(), - 'nitrogen':Nitrogen(), - 'methane':Methane(), - 'hydrogen':Hydrogen(), - 'oxygen':Oxygen(), - 'carbondioxide':CarbonDioxide(), - 'heptane':Heptane() - } - -print 'Critical State Properties' -print '%20s %10s %10s %10s' % ('Fluid','Tc [K]', 'Pc [Pa]', 'Zc') -for name in fluids.keys(): - f = fluids[name] - tc = f.critTemperature() - pc = f.critPressure() - rc = f.critDensity() - mw = f.meanMolecularWeight() - zc = pc*mw/(rc*GasConstant*tc) - print '%20s %10.4g %10.4G %10.4G' % (name, tc, pc, zc) diff --git a/samples/python/liquid_vapor/critProperties/output_blessed_0.txt b/samples/python/liquid_vapor/critProperties/output_blessed_0.txt deleted file mode 100644 index faaca180e..000000000 --- a/samples/python/liquid_vapor/critProperties/output_blessed_0.txt +++ /dev/null @@ -1,9 +0,0 @@ -Critical State Properties - Fluid Tc [K] Pc [Pa] Zc - carbondioxide 304.2 7.384E+06 0.2769 - oxygen 154.6 5.043E+06 0.2879 - water 647.3 2.209E+07 0.2333 - nitrogen 126.2 3.4E+06 0.2891 - heptane 537.7 2.62E+06 0.2972 - hydrogen 32.94 1.284E+06 0.3013 - methane 190.6 4.599E+06 0.2904 diff --git a/samples/python/liquid_vapor/critProperties/runtest b/samples/python/liquid_vapor/critProperties/runtest deleted file mode 100755 index b61ee5a97..000000000 --- a/samples/python/liquid_vapor/critProperties/runtest +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=critProperties.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of txt files on "`pwd` " test" - echo " see diff_outi_0.txt " -fi - diff --git a/samples/python/liquid_vapor/rankine/cleanup b/samples/python/liquid_vapor/rankine/cleanup deleted file mode 100755 index b42ab0100..000000000 --- a/samples/python/liquid_vapor/rankine/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* liquidvapor.xml diff --git a/samples/python/liquid_vapor/rankine/output_blessed_0.txt b/samples/python/liquid_vapor/rankine/output_blessed_0.txt deleted file mode 100644 index 8690e6b4a..000000000 --- a/samples/python/liquid_vapor/rankine/output_blessed_0.txt +++ /dev/null @@ -1,97 +0,0 @@ - - -***************** State 1 ****************** - - water: - - temperature 300 K - pressure 3528.21 Pa - density 996.589 kg/m^3 - mean mol. weight 18.016 amu - vapor fraction 0 - - 1 kg 1 kmol - ----------- ------------ - enthalpy -1.58582e+07 -2.857e+08 J - internal energy -1.58582e+07 -2.857e+08 J - entropy 3913.28 7.05e+04 J/K - Gibbs function -1.70322e+07 -3.069e+08 J - heat capacity c_p 4.06353e+07 7.321e+08 J/K - heat capacity c_v 4156.15 7.488e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2O 1 1 -123.019 - - -***************** State 2 ****************** - - water: - - temperature 300.143 K - pressure 800000 Pa - density 996.91 kg/m^3 - mean mol. weight 18.016 amu - vapor fraction 0 - - 1 kg 1 kmol - ----------- ------------ - enthalpy -1.58569e+07 -2.857e+08 J - internal energy -1.58577e+07 -2.857e+08 J - entropy 3915.06 7.053e+04 J/K - Gibbs function -1.7032e+07 -3.068e+08 J - heat capacity c_p 4178.6 7.528e+04 J/K - heat capacity c_v 4127.86 7.437e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2O 1 1 -122.959 - - -***************** State 3 ****************** - - water: - - temperature 443.624 K - pressure 800000 Pa - density 4.15875 kg/m^3 - mean mol. weight 18.016 amu - vapor fraction 1 - - 1 kg 1 kmol - ----------- ------------ - enthalpy -1.32016e+07 -2.378e+08 J - internal energy -1.33939e+07 -2.413e+08 J - entropy 10183 1.835e+05 J/K - Gibbs function -1.7719e+07 -3.192e+08 J - heat capacity c_p 2.30856e+07 4.159e+08 J/K - heat capacity c_v 22595 4.071e+05 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2O 1 1 -86.5462 - - -***************** State 4 ****************** - - water: - - temperature 300 K - pressure 3528.21 Pa - density 0.0305583 kg/m^3 - mean mol. weight 18.016 amu - vapor fraction 0.835158 - - 1 kg 1 kmol - ----------- ------------ - enthalpy -1.38221e+07 -2.49e+08 J - internal energy -1.39376e+07 -2.511e+08 J - entropy 10700.2 1.928e+05 J/K - Gibbs function -1.70322e+07 -3.069e+08 J - heat capacity c_p 4.06353e+07 7.321e+08 J/K - heat capacity c_v 108455 1.954e+06 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2O 1 1 -123.019 -efficiency = 0.233208584808 diff --git a/samples/python/liquid_vapor/rankine/rankine.py b/samples/python/liquid_vapor/rankine/rankine.py deleted file mode 100644 index 343b71ffa..000000000 --- a/samples/python/liquid_vapor/rankine/rankine.py +++ /dev/null @@ -1,87 +0,0 @@ -# -# A Rankine vapor power cycle -# - -from Cantera import * -from Cantera.liquidvapor import Water - - -######################################################## -# -# parameters -# - -eta_pump = 0.6 # pump isentropic efficiency -eta_turbine = 0.8 # turbine isentropic efficiency -pmax = 8.0e5 # maximum pressure - - -######################################################## -# -# some useful functions -# - -def pump(fluid, pfinal, eta): - """Adiabatically pump a fluid to pressure pfinal, using - a pump with isentropic efficiency eta.""" - h0 = fluid.enthalpy_mass() - s0 = fluid.entropy_mass() - fluid.set(S = s0, P = pfinal) - h1s = fluid.enthalpy_mass() - isentropic_work = h1s - h0 - actual_work = isentropic_work / eta - h1 = h0 + actual_work - fluid.set(H = h1, P = pfinal) - return actual_work - - -def expand(fluid, pfinal, eta): - """Adiabatically expand a fluid to pressure pfinal, using - a turbine with isentropic efficiency eta.""" - h0 = fluid.enthalpy_mass() - s0 = fluid.entropy_mass() - fluid.set(S = s0, P = pfinal) - h1s = fluid.enthalpy_mass() - isentropic_work = h0 - h1s - actual_work = isentropic_work * eta - h1 = h0 - actual_work - fluid.set(H = h1, P = pfinal) - return actual_work - - -def printState(n, fluid): - print '\n\n***************** State '+`n`+' ******************\n', fluid - - -############################################################### - - -# create an object representing water -w = Water() - -# start with saturated liquid water at 300 K -w.set(T = 300.0, Vapor = 0.0) -h1 = w.enthalpy_mass() -p1 = w.pressure() -printState(1,w) - -# pump it adiabatically to pmax -pump_work = pump(w, pmax, eta_pump) -h2 = w.enthalpy_mass() -printState(2,w) - -# heat it at constant pressure until it reaches the -# saturated vapor state at this pressure -w.set(P = pmax, Vapor = 1.0) -h3 = w.enthalpy_mass() -heat_added = h3 - h2 -printState(3,w) - -# expand back to p1 -turbine_work = expand(w, p1, eta_turbine) -printState(4,w) - -# efficiency -eff = (turbine_work - pump_work)/heat_added - -print 'efficiency = ',eff diff --git a/samples/python/liquid_vapor/rankine/runtest b/samples/python/liquid_vapor/rankine/runtest deleted file mode 100755 index fbaf361c4..000000000 --- a/samples/python/liquid_vapor/rankine/runtest +++ /dev/null @@ -1,46 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=rankine.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of txt files on "`pwd` " test" - echo " see diff_outi_0.txt " -fi - diff --git a/samples/python/misc/cleanup b/samples/python/misc/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/misc/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/misc/output_blessed_0.txt b/samples/python/misc/output_blessed_0.txt deleted file mode 100644 index e69de29bb..000000000 diff --git a/samples/python/misc/rp_blessed_0.txt b/samples/python/misc/rp_blessed_0.txt deleted file mode 100644 index 6b1af7274..000000000 --- a/samples/python/misc/rp_blessed_0.txt +++ /dev/null @@ -1,155 +0,0 @@ -reaction path diagram following N -N N2 NO N2O NO2 NH HNO NH2 NNH CN NCO HCN HOCN HNCO H2CN HCNN HCNO NH3 -N N2 0.00104026 -2.38217e-21 -N NO 0.00151206 -1.02988e-11 -N N2O 0 -0 -N NO2 0 -0 -N NH 5.16804e-14 -3.95673e-05 -N HNO 0 -0 -N NH2 0 -0 -N NNH 0 -0 -N CN 2.43676e-36 -4.3908e-09 -N NCO 1.25836e-08 -2.93822e-27 -N HCN 1.06476e-17 -2.21016e-58 -N HOCN 0 -0 -N HNCO 0 -0 -N H2CN 6.86689e-17 -1.43981e-29 -N HCNN 0 -0 -N HCNO 0 -0 -N NH3 0 -0 -N2 NO 4.69799e-30 -0.00106523 -N2 N2O 1.22881e-10 -1.84291e-09 -N2 NO2 0 -0 -N2 NH 1.44133e-39 -2.48382e-05 -N2 HNO 0 -0 -N2 NH2 0 -0 -N2 NNH 1.74573e-05 -0.0119939 -N2 CN 1.22948e-29 -2.46168e-13 -N2 NCO 2.8537e-59 -1.42027e-07 -N2 HCN 2.38217e-21 -1.37092e-20 -N2 HOCN 0 -0 -N2 HNCO 0 -0 -N2 H2CN 1.51751e-45 -6.27665e-18 -N2 HCNN 5.25203e-13 -8.62786e-16 -N2 HCNO 0 -0 -N2 NH3 0 -0 -NO N2O 0.000107092 -1.47204e-13 -NO NO2 0.0940287 -0.0140354 -NO NH 2.7569e-26 -5.82741e-05 -NO HNO 0.0186433 -0.000907044 -NO NH2 0 -0 -NO NNH 8.06187e-10 -1.71577e-05 -NO CN 6.32055e-12 -5.71529e-22 -NO NCO 3.94462e-06 -2.11219e-07 -NO HCN 1.13412e-12 -2.8629e-38 -NO HOCN 0 -0 -NO HNCO 4.22158e-13 -1.14191e-44 -NO H2CN 1.21327e-23 -1.73567e-19 -NO HCNN 1.39685e-59 -2.9749e-18 -NO HCNO 5.95204e-14 -2.94842e-21 -NO NH3 0 -0 -N2O NO2 6.38469e-51 -5.24626e-11 -N2O NH 1.23193e-16 -0.000106943 -N2O HNO 0 -0 -N2O NH2 0 -0 -N2O NNH 0 -0 -N2O CN 0 -0 -N2O NCO 1.06252e-28 -1.49001e-07 -N2O HCN 0 -0 -N2O HOCN 0 -0 -N2O HNCO 0 -0 -N2O H2CN 0 -0 -N2O HCNN 0 -0 -N2O HCNO 0 -0 -N2O NH3 0 -0 -NO2 NH 0 -0 -NO2 HNO 0 -0 -NO2 NH2 0 -0 -NO2 NNH 0 -0 -NO2 CN 0 -0 -NO2 NCO 0 -0 -NO2 HCN 0 -0 -NO2 HOCN 0 -0 -NO2 HNCO 0 -0 -NO2 H2CN 0 -0 -NO2 HCNN 0 -0 -NO2 HCNO 0 -0 -NO2 NH3 0 -0 -NH HNO 0.000115502 -4.98247e-08 -NH NH2 1.19415e-10 -2.31562e-06 -NH NNH 8.06187e-10 -1.71577e-05 -NH CN 0 -0 -NH NCO 1.23977e-16 -2.00204e-07 -NH HCN 4.59818e-24 -1.31698e-12 -NH HOCN 0 -0 -NH HNCO 1.56376e-08 -4.66539e-12 -NH H2CN 0 -0 -NH HCNN 0 -0 -NH HCNO 0 -0 -NH NH3 0 -0 -HNO NH2 2.19605e-15 -9.06636e-06 -HNO NNH 0 -0 -HNO CN 0 -0 -HNO NCO 0 -0 -HNO HCN 0 -0 -HNO HOCN 0 -0 -HNO HNCO 9.32896e-39 -5.87324e-27 -HNO H2CN 0 -0 -HNO HCNN 0 -0 -HNO HCNO 0 -0 -HNO NH3 0 -0 -NH2 NNH 0 -0 -NH2 CN 0 -0 -NH2 NCO 0 -0 -NH2 HCN 3.73704e-23 -1.76069e-15 -NH2 HOCN 0 -0 -NH2 HNCO 2.83399e-12 -5.83816e-10 -NH2 H2CN 0 -0 -NH2 HCNN 0 -0 -NH2 HCNO 1.05191e-41 -2.98008e-15 -NH2 NH3 9.1441e-08 -2.75785e-07 -NNH CN 0 -0 -NNH NCO 0 -0 -NNH HCN 0 -0 -NNH HOCN 0 -0 -NNH HNCO 0 -0 -NNH H2CN 0 -0 -NNH HCNN 0 -0 -NNH HCNO 0 -0 -NNH NH3 0 -0 -CN NCO 1.64222e-08 -2.96648e-13 -CN HCN 5.43066e-10 -1.59654e-13 -CN HOCN 0 -0 -CN HNCO 0 -0 -CN H2CN 0 -0 -CN HCNN 0 -0 -CN HCNO 0 -0 -CN NH3 0 -0 -NCO HCN 2.97308e-14 -5.27313e-12 -NCO HOCN 0 -0 -NCO HNCO 7.7348e-10 -1.51694e-09 -NCO H2CN 0 -0 -NCO HCNN 0 -0 -NCO HCNO 0 -0 -NCO NH3 0 -0 -HCN HOCN 5.52607e-15 -1.02675e-11 -HCN HNCO 1.02745e-13 -3.32551e-19 -HCN H2CN 2.05133e-10 -7.9188e-19 -HCN HCNN 1.39685e-59 -2.9749e-18 -HCN HCNO 5.52908e-34 -3.32464e-15 -HCN NH3 0 -0 -HOCN HNCO 8.06191e-11 -1.4044e-19 -HOCN H2CN 0 -0 -HOCN HCNN 0 -0 -HOCN HCNO 0 -0 -HOCN NH3 0 -0 -HNCO H2CN 0 -0 -HNCO HCNN 0 -0 -HNCO HCNO 2.99521e-38 -5.56443e-14 -HNCO NH3 0 -0 -H2CN HCNN 0 -0 -H2CN HCNO 0 -0 -H2CN NH3 0 -0 -HCNN HCNO 0 -0 -HCNN NH3 0 -0 -HCNO NH3 0 -0 diff --git a/samples/python/misc/runtest b/samples/python/misc/runtest deleted file mode 100755 index 2808f87ab..000000000 --- a/samples/python/misc/runtest +++ /dev/null @@ -1,44 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=rxnpath1.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog >output_0.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of txt files on "`pwd` " test" -fi - diff --git a/samples/python/misc/rxnpath1.py b/samples/python/misc/rxnpath1.py deleted file mode 100644 index 8790d3b3d..000000000 --- a/samples/python/misc/rxnpath1.py +++ /dev/null @@ -1,42 +0,0 @@ -""" -Viewing a reaction path diagram. - -This script uses Graphviz to generate an image. You must have Graphviz installed -and the program 'dot' must be on your path for this example to work. -Graphviz can be obtained from http://www.graphviz.org/ or (possibly) installed -using your operating system's package manager. -""" - -import os -import sys - -from Cantera import * -from Cantera import rxnpath - -#----------------------------------------------------------------------- -# these lines can be replaced by any commands that generate -# an object of a class derived from class Kinetics (such as IdealGasMix) -# in some state. -gas = GRI30() -gas.setState_TPX(2500.0, OneAtm, 'CH4:0.4, O2:1, N2:3.76') -gas.equilibrate('TP') -gas.setTemperature(500.0) - -#------------------------------------------------------------------------ - -d = rxnpath.PathDiagram(title = 'reaction path diagram following N', - bold_color = 'green') - -element = 'N' -dot_file = 'rxnpath2.dot' -img_file = 'rxnpath2.png' -img_path = os.path.join(os.getcwd(), img_file) - -rxnpath.write(gas, element, dot_file, d) -print "Wrote graphviz input file to '%s'." % os.path.join(os.getcwd(), dot_file) - -os.system('dot %s -Tpng -o%s -Gdpi=200' % (dot_file, img_file)) -print "Wrote graphviz output file to '%s'." % img_path - -if len(sys.argv) > 1 and sys.argv[1] == "-view": - rxnpath.view('file:///' + img_path) diff --git a/samples/python/reactors/combustor_sim/cleanup b/samples/python/reactors/combustor_sim/cleanup deleted file mode 100755 index 7ee93fd69..000000000 --- a/samples/python/reactors/combustor_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - combustor.csv output_0.txt diff* diff --git a/samples/python/reactors/combustor_sim/combustor.py b/samples/python/reactors/combustor_sim/combustor.py deleted file mode 100644 index 59d2dcd9b..000000000 --- a/samples/python/reactors/combustor_sim/combustor.py +++ /dev/null @@ -1,82 +0,0 @@ -""" A combustor. Two separate stream - one pure methane and the other - air, both at 300 K and 1 atm flow into an adiabatic combustor where - they mix. We are interested in the steady-state burning - solution. Since at 300 K no reaction will occur between methane and - air, we need to use an 'igniter' to initiate the chemistry. A simple - igniter is a pulsed flow of atomic hydrogen. After the igniter is - turned off, the system approaches the steady burning solution.""" - -from Cantera import * -from Cantera.Reactor import * -from Cantera.Func import * - -# use reaction mechanism GRI-Mech 3.0 -gas = GRI30() - -# create a reservoir for the fuel inlet, and set to pure methane. -gas.set(T = 300.0, P = OneAtm, X = 'CH4:1.0') -fuel_in = Reservoir(gas) -fuel_mw = gas.meanMolarMass() - -# use predefined function Air() for the air inlet -air = Air() -air_in = Reservoir(air) -air_mw = air.meanMolarMass() - -# to ignite the fuel/air mixture, we'll introduce a pulse of radicals. -# The steady-state behavior is independent of how we do this, so we'll -# just use a stream of pure atomic hydrogen. -gas.set(T = 300.0, P = OneAtm, X = 'H:1.0') -igniter = Reservoir(gas) - - -# create the combustor, and fill it in initially with N2 -gas.set(T = 300.0, P = OneAtm, X = 'N2:1.0') -combustor = Reactor(contents = gas, volume = 1.0) - -# create a reservoir for the exhaust -exhaust = Reservoir(gas) - -# lean combustion, phi = 0.5 -equiv_ratio = 0.5 - -# compute fuel and air mass flow rates -factor = 0.1 -air_mdot = factor*9.52*air_mw -fuel_mdot = factor*equiv_ratio*fuel_mw - -# create and install the mass flow controllers. Controllers -# m1 and m2 provide constant mass flow rates, and m3 provides -# a short Gaussian pulse only to ignite the mixture -m1 = MassFlowController(upstream = fuel_in, - downstream = combustor, mdot = fuel_mdot) - -# note that this connects two reactors with different reaction -# mechanisms and different numbers of species. Downstream and upstream -# species are matched by name. -m2 = MassFlowController(upstream = air_in, - downstream = combustor, mdot = air_mdot) - -# The igniter will use a Gaussian 'functor' object to specify the -# time-dependent igniter mass flow rate. -igniter_mdot = Gaussian(t0 = 1.0, FWHM = 0.2, A = 0.1) -m3 = MassFlowController(upstream = igniter, - downstream = combustor, mdot = igniter_mdot) - -# put a valve on the exhaust line to regulate the pressure -v = Valve(upstream = combustor, downstream = exhaust, Kv = 1.0) - -# the simulation only contains one reactor -sim = ReactorNet([combustor]) - -# take single steps to 6 s, writing the results to a CSV file -# for later plotting. -tfinal = 6.0 -tnow = 0.0 -f = open('combustor.csv','w') -while tnow < tfinal: - tnow = sim.step(tfinal) - tres = combustor.mass()/v.massFlowRate() - writeCSV(f, [tnow, combustor.temperature(), tres] - +list(combustor.moleFractions())) -f.close() diff --git a/samples/python/reactors/combustor_sim/combustor_blessed_0.csv b/samples/python/reactors/combustor_sim/combustor_blessed_0.csv deleted file mode 100644 index 765469158..000000000 --- a/samples/python/reactors/combustor_sim/combustor_blessed_0.csv +++ /dev/null @@ -1,4493 +0,0 @@ -4.5635285343288794e-15, 300.00000000001353, 71220536.57776162, -1.04912755694e-37, 8.79236783385e-45, 8.128784519e-75, 2.24593063343e-14, 8.128784519e-75, 4.14828237267e-98, 3.27838257506e-65, 4.40441402065e-97, 4.20584014296e-199, 1.56387315143e-150, 7.08002331181e-116, 2.18169288683e-114, 8.06627383985e-73, 5.61707341294e-15, 3.63457496834e-133, 1.38060783541e-136, 3.68101365934e-155, 1.22738547465e-107, 1.95388164807e-160, 7.43165510951e-114, 4.0915461192e-143, 1.23635884097e-223, 5.75777025244e-153, 6.90979020528e-194, 1.4306559336e-134, 2.72256105417e-111, 3.16236896825e-103, 1.79582484338e-287, 1.65960509475e-239, 1.45012740356e-311, 1.39779068802e-134, 4.29901289111e-151, 4.36120986909e-246, 0.0, 2.32530830284e-60, 1.39779068802e-134, 2.07767848341e-188, 3.04813096329e-87, 1.36501344323e-177, 5.4330500835e-237, 1.78338321196e-169, 1.30278689399e-178, 3.87332010387e-157, 0.0, 0.0, 0.0, 1.18874564055e-247, 1.0, 1.06949077782e-15, 3.09965238727e-145, 5.01658382364e-178, 4.4740151811e-214, 0.0, -4.5639848871823123e-11, 300.00000013525562, 7123.3064076557139, -3.69894379824e-34, 8.79324711634e-41, 8.87326698995e-50, 2.24615522396e-10, 8.13041045303e-63, 4.14952698925e-82, 3.27903828235e-53, 4.40529490092e-81, 9.6572102409e-35, 1.56032181949e-134, 9.27654400893e-100, 2.16017819778e-98, 8.06788724438e-61, 5.61763511396e-11, -5.08832601653e-67, -7.92110315464e-118, 3.10283139978e-99, 1.22775372536e-91, 1.95460584275e-140, 7.43388481832e-98, 4.09277374084e-123, 1.61992929882e-199, 7.54407249634e-133, 6.91117229166e-170, 1.43094209135e-114, 2.72310558971e-95, 3.16300146914e-87, -2.51411549625e-217, 1.65993704658e-207, 3.18189100888e-232, -1.91640364946e-86, 2.45331040163e-127, 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2.64800547616e-08, 2.41661282993e-09, 0.725209272614, 0.00929800257985, 6.22593926186e-17, 1.88630372209e-16, 5.64798987281e-12, 1.34482627369e-10, -0.93353206528186761, 1988.0556878299533, 0.0058944853351951508, 0.00128587509017, 0.000569354336626, 0.00181774403357, 0.0805554857191, 0.00551406812341, 0.126879309646, 5.01468967236e-06, 1.69157567152e-07, 1.78909833082e-10, 8.22674458308e-09, 2.66213863662e-07, 3.09756171606e-08, 5.11110318033e-06, 1.92655388209e-05, 0.00251592163233, 0.0462877635114, 1.95143504769e-07, 2.9702337763e-06, 2.80867542242e-08, 3.73487614754e-09, 5.08531628903e-08, 2.43608850431e-12, 4.305188382e-10, 5.05509338966e-11, 1.06117002466e-09, 4.42184334216e-11, 5.37597711426e-11, 1.80966418871e-10, 1.28684938685e-09, 2.88740562464e-11, 2.2567265531e-09, 1.09892858437e-09, 5.72225476272e-10, 4.35740794364e-10, 9.75822514734e-10, 6.93923471727e-05, 4.91153318817e-08, 4.90941733098e-07, 2.22449506731e-09, 4.51162343486e-11, 1.80455761896e-08, 5.96081188459e-13, 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4.55115096192e-11, 1.81261266159e-08, 6.01022313756e-13, 5.34896294817e-12, 1.11132000328e-08, 4.38133594098e-10, 2.6751517998e-08, 2.44705096695e-09, 0.725138375265, 0.00929710178734, 6.12608798761e-17, 1.82950645003e-16, 5.60036395309e-12, 1.33000315052e-10, -0.93395640702383254, 1990.1034338679565, 0.0058883406322828942, 0.00129342699752, 0.000572840335057, 0.0018258440539, 0.0804732071838, 0.00554104339557, 0.126990675763, 5.00184643384e-06, 1.68766446412e-07, 1.8145667843e-10, 8.2890800259e-09, 2.66337678326e-07, 3.10309079252e-08, 5.09841691222e-06, 1.91562688767e-05, 0.00252766244752, 0.0462714292683, 1.95140133634e-07, 2.95833528077e-06, 2.81453782474e-08, 3.72715938832e-09, 5.03304183988e-08, 2.44086323597e-12, 4.27808610505e-10, 5.03032599496e-11, 1.05046184206e-09, 4.37829442128e-11, 5.2712211267e-11, 1.80853043157e-10, 1.27677611808e-09, 2.87453478036e-11, 2.30163643906e-09, 1.10994223105e-09, 5.79966381973e-10, 4.41143493868e-10, 9.83010995354e-10, 7.06731086703e-05, 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0.000177058663087, 0.00235137928284, 0.0472525851936, 1.87980868749e-07, 1.54454448073e-05, 1.69115472579e-08, 2.24895067665e-08, 1.73942354795e-06, 1.95186549984e-12, 9.57024323271e-09, 6.72466774334e-10, 1.20616946111e-07, 5.83935021858e-09, 4.99521674088e-08, 1.21467939895e-09, 8.62689378972e-08, 2.77326530296e-10, 8.27813313283e-12, 5.12678285232e-11, 3.49939778872e-11, 5.07475322204e-11, 6.83536136887e-11, 7.59397808114e-07, 4.60588089464e-09, 6.914582109e-07, 1.00597228235e-10, 2.43860723459e-13, 2.55420361023e-09, 1.95018743924e-14, 2.21296662842e-12, 9.57611609577e-10, 2.76126923819e-11, 4.36421053899e-09, 1.39208987969e-10, 0.739820393272, 0.00948489065317, 2.77342825503e-13, 1.72686265446e-11, 4.20432596977e-10, 2.29486471609e-08, diff --git a/samples/python/reactors/combustor_sim/output_blessed_0.txt b/samples/python/reactors/combustor_sim/output_blessed_0.txt deleted file mode 100644 index 73f523d23..000000000 --- a/samples/python/reactors/combustor_sim/output_blessed_0.txt +++ /dev/null @@ -1,6 +0,0 @@ - Adding reactor (none) -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 6 diff --git a/samples/python/reactors/combustor_sim/runtest b/samples/python/reactors/combustor_sim/runtest deleted file mode 100755 index 1cce6b71f..000000000 --- a/samples/python/reactors/combustor_sim/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt combustor.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=combustor.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 combustor_blessed_0.csv combustor.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/reactors/functors_sim/cleanup b/samples/python/reactors/functors_sim/cleanup deleted file mode 100755 index e17708780..000000000 --- a/samples/python/reactors/functors_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - output_0.txt diff* diff --git a/samples/python/reactors/functors_sim/functors.py b/samples/python/reactors/functors_sim/functors.py deleted file mode 100644 index c3c08f3a4..000000000 --- a/samples/python/reactors/functors_sim/functors.py +++ /dev/null @@ -1,19 +0,0 @@ -# This example shows how to create 'functors' - objects that evaluate -# functions. These are useful for specifying the expansion rate or -# heat flux at a wall. - -from Cantera.Func import * - -# create f1(t) = 4 + 6t + 8t^2 + t^3 -f1 = Polynomial([4.0, 6.0, 8.0, 1.0]) - -# create sin(t) -f2 = Fourier(1.0, [(0.0, 0.0), (0.0, 1.0)]) - -# functors can be combined by +,*,or / to create new functors -f3 = f2*f2 - -xpts = 0.1*array(range(100)) - -for x in xpts: - print x, f1(x), f2(x), f3(x) diff --git a/samples/python/reactors/functors_sim/output_blessed_0.txt b/samples/python/reactors/functors_sim/output_blessed_0.txt deleted file mode 100644 index ec815b71b..000000000 --- a/samples/python/reactors/functors_sim/output_blessed_0.txt +++ /dev/null @@ -1,100 +0,0 @@ -0.0 4.0 0.0 0.0 -0.1 4.681 0.0998334166468 0.00996671107938 -0.2 5.528 0.198669330795 0.0394695029986 -0.3 6.547 0.295520206661 0.0873321925452 -0.4 7.744 0.389418342309 0.151646645326 -0.5 9.125 0.479425538604 0.229848847066 -0.6 10.696 0.564642473395 0.318821122762 -0.7 12.463 0.644217687238 0.41501642855 -0.8 14.432 0.7173560909 0.514599761151 -0.9 16.609 0.783326909627 0.613601047347 -1.0 19.0 0.841470984808 0.708073418274 -1.1 21.611 0.891207360061 0.794250558628 -1.2 24.448 0.932039085967 0.868696857771 -1.3 27.517 0.963558185417 0.928444376684 -1.4 30.824 0.985449729988 0.971111170334 -1.5 34.375 0.997494986604 0.9949962483 -1.6 38.176 0.999573603042 0.999147387897 -1.7 42.233 0.991664810452 0.98339909629 -1.8 46.552 0.973847630878 0.948379208167 -1.9 51.139 0.946300087687 0.895483855957 -2.0 56.0 0.909297426826 0.826821810432 -2.1 61.141 0.863209366649 0.74513041067 -2.2 66.568 0.80849640382 0.653666434989 -2.3 72.287 0.745705212177 0.556076263468 -2.4 78.304 0.675463180551 0.45625050828 -2.5 84.625 0.598472144104 0.358168907268 -2.6 91.256 0.515501371821 0.26574166435 -2.7 98.203 0.427379880234 0.182653562029 -2.8 105.472 0.334988150156 0.112217060745 -2.9 113.069 0.239249329214 0.0572402415293 -3.0 121.0 0.14112000806 0.0199148566748 -3.1 129.271 0.0415806624333 0.00172895148839 -3.2 137.888 -0.0583741434276 0.0034075406209 -3.3 146.857 -0.157745694143 0.0248837040207 -3.4 156.184 -0.255541102027 0.0653012548251 -3.5 165.875 -0.35078322769 0.123048872828 -3.6 175.936 -0.442520443295 0.195824342734 -3.7 186.373 -0.529836140908 0.280726336213 -3.8 197.192 -0.611857890943 0.374370078709 -3.9 208.399 -0.687766159184 0.473022289719 -4.0 220.0 -0.756802495308 0.572750016904 -4.1 232.001 -0.818277111064 0.669577430492 -4.2 244.408 -0.871575772414 0.759644327058 -4.3 257.227 -0.916165936749 0.83936002366 -4.4 270.464 -0.95160207389 0.905546507031 -4.5 284.125 -0.977530117665 0.955565130942 -4.6 298.216 -0.993691003633 0.987421810702 -4.7 312.743 -0.999923257564 0.999846521018 -4.8 327.712 -0.996164608836 0.992343927897 -4.9 343.129 -0.982452612624 0.965213136052 -5.0 359.0 -0.958924274663 0.919535764538 -5.1 375.331 -0.925814682328 0.857132826014 -5.2 392.128 -0.88345465572 0.780492128714 -5.3 409.397 -0.832267442224 0.692669095386 -5.4 427.144 -0.772764487556 0.597164953228 -5.5 445.375 -0.70554032557 0.497787151006 -5.6 464.096 -0.631266637872 0.398497568091 -5.7 483.313 -0.550685542598 0.303254566826 -5.8 503.032 -0.464602179414 0.215855185116 -5.9 523.259 -0.37387666483 0.139783760505 -6.0 544.0 -0.279415498199 0.0780730206338 -6.1 565.261 -0.182162504272 0.0331831779627 -6.2 587.048 -0.0830894028175 0.00690384886057 -6.3 609.367 0.0168139004844 0.000282707249498 -6.4 632.224 0.11654920485 0.0135837171513 -6.5 655.625 0.215119988088 0.0462766092749 -6.6 679.576 0.311541363513 0.0970580211798 -6.7 704.083 0.404849920617 0.163903458223 -6.8 729.152 0.494113351139 0.244148003773 -6.9 754.789 0.578439764388 0.334592561025 -7.0 781.0 0.656986598719 0.431631390896 -7.1 807.791 0.728969040126 0.531395861462 -7.2 835.168 0.793667863849 0.629908678107 -7.3 863.137 0.850436620629 0.723242445706 -7.4 891.704 0.898708095812 0.807676241477 -7.5 920.875 0.937999976775 0.879843956429 -7.6 950.656 0.967919672031 0.936868491506 -7.7 981.053 0.988168233877 0.976476458444 -7.8 1012.072 0.998543345375 0.997088812592 -7.9 1043.719 0.99894134184 0.997883804437 -8.0 1076.0 0.989358246623 0.978829740162 -8.1 1108.921 0.969889810845 0.940686245181 -8.2 1142.488 0.94073055668 0.884973980271 -8.3 1176.707 0.902171833756 0.813914017623 -8.4 1211.584 0.854598908088 0.730339293706 -8.5 1247.125 0.798487112623 0.637581669026 -8.6 1283.336 0.734397097874 0.539339097366 -8.7 1320.223 0.662969230082 0.439528200036 -8.8 1357.792 0.584917192892 0.34212812254 -8.9 1396.049 0.501020856458 0.251021898606 -9.0 1435.0 0.412118485242 0.169841645878 -9.1 1474.651 0.319098362349 0.101823764854 -9.2 1515.008 0.2228899141 0.0496799138076 -9.3 1556.077 0.124454423507 0.0154889035305 -9.4 1597.864 0.0247754254534 0.000613821706395 -9.5 1640.375 -0.0751511204618 0.00564769090667 -9.6 1683.616 -0.174326781223 0.0303898266516 -9.7 1727.593 -0.271760626411 0.0738538380673 -9.8 1772.312 -0.366479129252 0.134306952177 -9.9 1817.779 -0.457535893775 0.209339094093 diff --git a/samples/python/reactors/functors_sim/runtest b/samples/python/reactors/functors_sim/runtest deleted file mode 100755 index b3082c09f..000000000 --- a/samples/python/reactors/functors_sim/runtest +++ /dev/null @@ -1,45 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=functors.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " ASCII files are different - see diff_test*.txt" -fi diff --git a/samples/python/reactors/mix1_sim/cleanup b/samples/python/reactors/mix1_sim/cleanup deleted file mode 100755 index e499c5640..000000000 --- a/samples/python/reactors/mix1_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* gri30.xml air.xml diff --git a/samples/python/reactors/mix1_sim/mix1.py b/samples/python/reactors/mix1_sim/mix1.py deleted file mode 100644 index ff871cb24..000000000 --- a/samples/python/reactors/mix1_sim/mix1.py +++ /dev/null @@ -1,83 +0,0 @@ -# Mixing two streams. - -# Since reactors can have multiple inlets and outlets, they can be -# used to implement mixers, splitters, etc. In this example, air and -# methane are mixed in stoichiometric proportions. Due to the low -# temperature, no reactions occur. Note that the air stream and the -# methane stream use *different* reaction mechanisms, with different -# numbers of species and reactions. When gas flows from one reactor or -# reservoir to another one with a different reaction mechanism, -# species are matched by name. If the upstream reactor contains a -# species that is not present in the downstream reaction mechanism, it -# will be ignored. In general, reaction mechanisms for downstream -# reactors should contain all species that might be present in any -# upstream reactor. -# -#----------------------------------------------------------------------- - -from Cantera import * -from Cantera.Reactor import * - - -# Use air for stream a. Note that the Air() function does not set the -# composition correctly; thus, we need to explicitly set the -# composition to that of air. -gas_a = Air() -gas_a.set(T = 300.0, P = OneAtm, X = 'O2:0.21, N2:0.78, AR:0.01') -rho_a = gas_a.density() - - -# Use GRI-Mech 3.0 for stream b (methane) and for the mixer. If it is -# desired to have a pure mixer, with no chemistry, use instead a -# reaction mechanism for gas_b that has no reactions. -gas_b = GRI30() -gas_b.set(T = 300.0, P = OneAtm, X = 'CH4:1') -rho_b = gas_b.density() - - -# Create reservoirs for the two inlet streams and for the outlet -# stream. The upsteam reservoirs could be replaced by reactors, which -# might themselves be connected to reactors further upstream. The -# outlet reservoir could be replaced with a reactor with no outlet, if -# it is desired to integrate the composition leaving the mixer in -# time, or by an arbitrary network of downstream reactors. -res_a = Reservoir(gas_a) -res_b = Reservoir(gas_b) -downstream = Reservoir(gas_b) - - -# Create a reactor for the mixer. A reactor is required instead of a -# reservoir, since the state will change with time if the inlet mass -# flow rates change or if there is chemistry occurring. -mixer = Reactor(gas_b) - - -# create two mass flow controllers connecting the upstream reservoirs -# to the mixer, and set their mass flow rates to values corresponding -# to stoichiometric combustion. -mfc1 = MassFlowController(upstream = res_a, downstream = mixer, - mdot = rho_a*2.5/0.21) - -mfc2 = MassFlowController(upstream = res_b, downstream = mixer, - mdot = rho_b*1.0) - - -# connect the mixer to the downstream reservoir with a valve. -outlet = Valve(upstream = mixer, downstream = downstream, Kv = 1.0) - -sim = ReactorNet([mixer]) - -# Since the mixer is a reactor, we need to integrate in time to reach -# steady state. A few residence times should be enough. -t = 0.0 -for n in range(30): - tres = mixer.mass()/(mfc1.massFlowRate() + mfc2.massFlowRate()) - t += 0.5*tres - sim.advance(t) - print '%14.5g %14.5g %14.5g %14.5g %14.5g' % (t, mixer.temperature(), - mixer.enthalpy_mass(), - mixer.pressure(), - mixer.massFraction('CH4')) - -# view the state of the gas in the mixer -print mixer.contents() diff --git a/samples/python/reactors/mix1_sim/output_blessed_0.txt b/samples/python/reactors/mix1_sim/output_blessed_0.txt deleted file mode 100644 index 4238b5211..000000000 --- a/samples/python/reactors/mix1_sim/output_blessed_0.txt +++ /dev/null @@ -1,108 +0,0 @@ - Adding reactor (none) -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.022225 300.01 -3.0173e+06 1.0133e+05 0.6496 - 0.048571 300 -1.9676e+06 1.0134e+05 0.42374 - 0.078491 300 -1.2995e+06 1.0134e+05 0.28 - 0.11124 300 -8.7956e+05 1.0134e+05 0.18965 - 0.14606 300 -6.1842e+05 1.0134e+05 0.13346 - 0.1823 300 -4.5736e+05 1.0134e+05 0.09881 - 0.21948 300 -3.586e+05 1.0134e+05 0.077563 - 0.25725 300 -2.983e+05 1.0134e+05 0.064588 - 0.29541 300 -2.6156e+05 1.0134e+05 0.056684 - 0.33379 300 -2.3922e+05 1.0134e+05 0.051878 - 0.37232 300 -2.2565e+05 1.0134e+05 0.048958 - 0.41094 300 -2.1741e+05 1.0134e+05 0.047185 - 0.44961 300 -2.1241e+05 1.0134e+05 0.046109 - 0.48831 300 -2.0938e+05 1.0134e+05 0.045456 - 0.52703 300 -2.0754e+05 1.0134e+05 0.04506 - 0.56576 300 -2.0642e+05 1.0134e+05 0.04482 - 0.6045 300 -2.0574e+05 1.0134e+05 0.044674 - 0.64324 300 -2.0533e+05 1.0134e+05 0.044586 - 0.68199 300 -2.0508e+05 1.0134e+05 0.044532 - 0.72074 300 -2.0493e+05 1.0134e+05 0.0445 - 0.75949 300 -2.0484e+05 1.0134e+05 0.04448 - 0.79824 300 -2.0479e+05 1.0134e+05 0.044468 - 0.83699 300 -2.0475e+05 1.0134e+05 0.044461 - 0.87574 300 -2.0473e+05 1.0134e+05 0.044456 - 0.91449 300 -2.0472e+05 1.0134e+05 0.044454 - 0.95324 300 -2.0471e+05 1.0134e+05 0.044452 - 0.99199 300 -2.0471e+05 1.0134e+05 0.044451 - 1.0307 300 -2.047e+05 1.0134e+05 0.04445 - 1.0695 300 -2.047e+05 1.0134e+05 0.04445 - 1.1082 300 -2.047e+05 1.0134e+05 0.04445 - - gri30: - - temperature 300 K - pressure 101340 Pa - density 1.13628 kg/m^3 - mean mol. weight 27.968 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -204701 -5.725e+06 J - internal energy -293887 -8.219e+06 J - entropy 7158.82 2.002e+05 J/K - Gibbs function -2.35235e+06 -6.579e+07 J - heat capacity c_p 1057.55 2.958e+04 J/K - heat capacity c_v 760.267 2.126e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 -6.67941e-23 -4.81439e-24 - H -1.37394e-29 -4.95155e-31 - O 1.05229e-23 6.01975e-24 27.6163 - O2 0.193727 0.221647 -26.3149 - OH 1.53004e-22 9.30419e-23 -56.5557 - H2O 2.91766e-22 1.87938e-22 -169.246 - HO2 -4.26035e-22 -5.02789e-22 - H2O2 6.45082e-23 7.84548e-23 -133.777 - C 1.08367e-41 4.65388e-42 173.98 - CH 9.40568e-44 4.37828e-44 118.39 - CH2 -2.08391e-30 -1.04515e-30 - CH2(S) -1.0823e-31 -5.42809e-32 - CH3 1.11024e-20 5.96834e-21 -10.3878 - CH4 0.0774913 0.0444499 -54.8803 - CO -3.89709e-22 -3.90299e-22 - CO2 -7.3555e-23 -1.15744e-22 - HCO -2.26268e-34 -2.34765e-34 - CH2O -8.57457e-23 -9.2056e-23 - CH2OH -6.08085e-34 -6.74751e-34 - CH3O 4.49215e-29 4.98463e-29 -86.2166 - CH3OH -1.32408e-21 -1.51696e-21 - C2H -6.63826e-54 -5.9409e-54 - C2H2 2.33532e-29 2.17415e-29 1.39529 - C2H3 -3.50144e-43 -3.38599e-43 - C2H4 1.25986e-28 1.26372e-28 -69.5721 - C2H5 1.97031e-31 2.04735e-31 -52.8525 - C2H6 5.5958e-22 6.01629e-22 -110.12 - HCCO -2.80493e-50 -4.11486e-50 - CH2CO 5.6831e-37 8.54198e-37 -131.674 - HCCOH 3.57889e-45 5.37925e-45 -99.2765 - N -2.72993e-52 -1.36719e-52 - NH -2.63888e-51 -1.41669e-51 - NH2 1.76051e-53 1.00858e-53 -67.9298 - NH3 -2.29731e-60 -1.3989e-60 - NNH -9.14155e-40 -9.48586e-40 - NO -1.51947e-32 -1.63019e-32 - NO2 1.62932e-40 2.68013e-40 -106.793 - N2O -3.67096e-33 -5.77694e-33 - HNO -4.5838e-37 -5.08303e-37 - CN 1.48193e-62 1.37859e-62 9.13145 - HCN 6.66046e-44 6.43605e-44 -71.2464 - H2CN -9.30723e-50 -9.32907e-50 - HCNN 4.10305e-44 6.01967e-44 55.2839 - HCNO 2.43017e-44 3.7385e-44 -61.0461 - HOCN 5.52354e-60 8.49723e-60 -170.297 - HNCO 1.93475e-43 2.97635e-43 -174.643 - NCO -2.38702e-42 -3.58609e-42 - N2 0.719557 0.720727 -23.3621 - AR 0.00922509 0.0131766 -23.2957 - C3H7 2.35833e-43 3.63333e-43 -92.6765 - C3H8 -1.98071e-36 -3.12294e-36 - CH2CHO -1.30696e-41 -2.01153e-41 - CH3CHO 3.98305e-42 6.2738e-42 -193.699 diff --git a/samples/python/reactors/mix1_sim/runtest b/samples/python/reactors/mix1_sim/runtest deleted file mode 100755 index f1cdbe0fb..000000000 --- a/samples/python/reactors/mix1_sim/runtest +++ /dev/null @@ -1,43 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=mix1.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" -fi - diff --git a/samples/python/reactors/mix2_sim/cleanup b/samples/python/reactors/mix2_sim/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/reactors/mix2_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/reactors/mix2_sim/mix2.py b/samples/python/reactors/mix2_sim/mix2.py deleted file mode 100644 index ad3c269c7..000000000 --- a/samples/python/reactors/mix2_sim/mix2.py +++ /dev/null @@ -1,102 +0,0 @@ -# Mixing two streams. - -# Since reactors can have multiple inlets and outlets, they can be -# used to implement mixers, splitters, etc. In this example, air and -# methane are mixed in stoichiometric proportions. Due to the low -# temperature, no reactions occur. Note that the air stream and the -# methane stream use *different* reaction mechanisms, with different -# numbers of species and reactions. When gas flows from one reactor or -# reservoir to another one with a different reaction mechanism, -# species are matched by name. If the upstream reactor contains a -# species that is not present in the downstream reaction mechanism, it -# will be ignored. In general, reaction mechanisms for downstream -# reactors should contain all species that might be present in any -# upstream reactor. -# -#----------------------------------------------------------------------- - -from Cantera import * -from Cantera.Reactor import * - - -# Use air for stream a. Note that the Air() function does not set the -# composition correctly; thus, we need to explicitly set the -# composition to that of air. -gas_a = Air() -gas_a.set(T = 300.0, P = OneAtm, X = 'O2:0.21, N2:0.78, AR:0.01') -rho_a = gas_a.density() - - -# Use GRI-Mech 3.0 for stream b (methane) and for the mixer. If it is -# desired to have a pure mixer, with no chemistry, use instead a -# reaction mechanism for gas_b that has no reactions. -gas_b = GRI30() -gas_b.set(T = 300.0, P = OneAtm, X = 'CH4:1') -rho_b = gas_b.density() - - -# Create reservoirs for the two inlet streams and for the outlet -# stream. The upsteam reservoirs could be replaced by reactors, which -# might themselves be connected to reactors further upstream. The -# outlet reservoir could be replaced with a reactor with no outlet, if -# it is desired to integrate the composition leaving the mixer in -# time, or by an arbitrary network of downstream reactors. -res_a = Reservoir(gas_a) -res_b = Reservoir(gas_b) -downstream = Reservoir(gas_b) - - -# Create a reactor for the mixer. A reactor is required instead of a -# reservoir, since the state will change with time if the inlet mass -# flow rates change or if there is chemistry occurring. -mixer = Reactor(gas_b) - - -# create two mass flow controllers connecting the upstream reservoirs -# to the mixer, and set their mass flow rates to values corresponding -# to stoichiometric combustion. -mfc1 = MassFlowController(upstream = res_a, - downstream = mixer, - mdot = rho_a*2.5/0.21) - -mfc2 = MassFlowController(upstream = res_b, - downstream = mixer, - mdot = rho_b*1.0) - - -# add an igniter to ignite the mixture. The 'igniter' consists of a -# stream of pure H. -gas_c = IdealGasMix('h2o2.cti') -gas_c.set(T = 300.0, P = OneAtm, X = 'H:1') -igniter = Reactor(gas_c) - -mfc3 = MassFlowController(upstream = igniter, downstream = mixer, - mdot = 0.05) - - -# connect the mixer to the downstream reservoir with a valve. -outlet = Valve(upstream = mixer, downstream = downstream, Kv = 1.0) - -sim = ReactorNet([mixer]) - -# Since the mixer is a reactor, we need to integrate in time to reach -# steady state. A few residence times should be enough. -t = 0.0 -for n in range(30): - tres = mixer.mass()/(mfc1.massFlowRate() + mfc2.massFlowRate()) - t += 0.5*tres - sim.advance(t) - - # if ignited, turn the igniter off. - # We also need to restart the integration in this case. - if mixer.temperature() > 1200.0: - mfc3.set(mdot = 0.0) - sim.setInitialTime(t) - - print '%14.5g %14.5g %14.5g %14.5g %14.5g' % (t, mixer.temperature(), - mixer.enthalpy_mass(), - mixer.pressure(), - mixer.massFraction('CH4')) - -# view the state of the gas in the mixer -print mixer.contents() diff --git a/samples/python/reactors/mix2_sim/output_blessed_0.txt b/samples/python/reactors/mix2_sim/output_blessed_0.txt deleted file mode 100644 index 9b9426cb0..000000000 --- a/samples/python/reactors/mix2_sim/output_blessed_0.txt +++ /dev/null @@ -1,243 +0,0 @@ - Adding reactor (none) -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.022225 685.72 -2.0615e+06 1.0135e+05 0.50516 - 0.034455 1016.4 -9.1623e+05 1.0135e+05 0.26352 - 0.043503 1325 -2.8227e+05 1.0134e+05 0.11449 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.050587 2017.3 -2.0568e+05 1.0134e+05 1.3548e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.056312 1964.8 -2.0471e+05 1.0134e+05 1.5345e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.062205 1964.4 -2.047e+05 1.0134e+05 1.5361e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.0681 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.073995 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.07989 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.085784 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.091679 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.097574 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.10347 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.10936 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.11526 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.12115 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.12705 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.13294 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.13884 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.14473 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.15063 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.15652 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.16242 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.16831 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.1742 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.1801 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.18599 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.19189 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.19778 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 0.0222248 - 0.20368 1964.3 -2.047e+05 1.0134e+05 1.5362e-05 - - gri30: - - temperature 1964.35 K - pressure 101340 Pa - density 0.172848 kg/m^3 - mean mol. weight 27.8572 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -204700 -5.702e+06 J - internal energy -790994 -2.203e+07 J - entropy 9522.81 2.653e+05 J/K - Gibbs function -1.89108e+07 -5.268e+08 J - heat capacity c_p 1435.12 3.998e+04 J/K - heat capacity c_v 1136.65 3.166e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0.00134471 9.73098e-05 -26.0333 - H 0.000358115 1.29575e-05 -10.9771 - O 0.000757782 0.000435222 -13.9468 - O2 0.0397613 0.0456726 -31.9261 - OH 0.00377417 0.0023042 -29.0252 - H2O 0.150885 0.0975771 -44.0886 - HO2 3.01066e-06 3.56719e-06 -44.7428 - H2O2 1.35161e-07 1.65036e-07 -59.0547 - C 4.30402e-10 1.85573e-10 0.703842 - CH 1.59122e-08 7.43648e-09 -7.21613 - CH2 4.97039e-07 2.50273e-07 -18.8895 - CH2(S) 4.02506e-08 2.02673e-08 -18.3353 - CH3 8.13751e-06 4.3919e-06 -32.2369 - CH4 2.66743e-05 1.53616e-05 -44.4439 - CO 0.00339379 0.00341245 -40.0961 - CO2 0.0737501 0.116513 -58.3008 - HCO 1.89322e-07 1.97213e-07 -45.0879 - CH2O 3.90105e-06 4.2048e-06 -51.5875 - CH2OH 4.24315e-08 4.72706e-08 -55.2732 - CH3O 4.45555e-09 4.96368e-09 -53.1726 - CH3OH 1.15433e-07 1.32774e-07 -65.7108 - C2H 1.62854e-11 1.46326e-11 -21.8248 - C2H2 4.35601e-09 4.07152e-09 -36.7187 - C2H3 2.18503e-10 2.12138e-10 -39.9841 - C2H4 5.74121e-09 5.78171e-09 -51.0745 - C2H5 1.39866e-10 1.45913e-10 -55.4237 - C2H6 2.5181e-10 2.71808e-10 -66.199 - HCCO 1.04715e-09 1.54228e-09 -47.1119 - CH2CO 5.08977e-09 7.68059e-09 -59.9554 - HCCOH 3.06315e-10 4.62237e-10 -54.8853 - N 2.22762e-09 1.12006e-09 -12.0123 - NH 1.5055e-09 8.11443e-10 -24.0153 - NH2 2.85028e-09 1.63939e-09 -36.2 - NH3 3.64675e-09 2.22945e-09 -51.2651 - NNH 5.99636e-10 6.24696e-10 -38.1849 - NO 7.48125e-05 8.05835e-05 -33.2182 - NO2 4.29072e-08 7.08602e-08 -49.5161 - N2O 3.32351e-07 5.25096e-07 -42.4127 - HNO 2.98278e-09 3.3208e-09 -44.83 - CN 1.56296e-10 1.45975e-10 -23.9832 - HCN 7.73461e-08 7.50373e-08 -38.15 - H2CN 9.28789e-13 9.3467e-13 -46.1177 - HCNN 1.31783e-11 1.9411e-11 -34.602 - HCNO 3.47993e-08 5.37469e-08 -43.5169 - HOCN 1.95416e-09 3.01818e-09 -57.08 - HNCO 1.16365e-07 1.79724e-07 -59.556 - NCO 7.65327e-09 1.15435e-08 -44.7155 - N2 0.716669 0.720689 -27.2037 - AR 0.00918855 0.0131766 -25.8924 - C3H7 3.39346e-16 5.24889e-16 -79.4339 - C3H8 1.80495e-15 2.85714e-15 -89.0801 - CH2CHO 1.21788e-11 1.88187e-11 -65.6358 - CH3CHO 2.8553e-10 4.51535e-10 -74.7696 diff --git a/samples/python/reactors/mix2_sim/runtest b/samples/python/reactors/mix2_sim/runtest deleted file mode 100755 index ad929ca66..000000000 --- a/samples/python/reactors/mix2_sim/runtest +++ /dev/null @@ -1,43 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=mix2.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" -fi - diff --git a/samples/python/reactors/piston_sim/cleanup b/samples/python/reactors/piston_sim/cleanup deleted file mode 100755 index 2374f570d..000000000 --- a/samples/python/reactors/piston_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* gri30.xml h2o2.xml diff --git a/samples/python/reactors/piston_sim/output_blessed_0.txt b/samples/python/reactors/piston_sim/output_blessed_0.txt deleted file mode 100644 index f528e19eb..000000000 --- a/samples/python/reactors/piston_sim/output_blessed_0.txt +++ /dev/null @@ -1,41 +0,0 @@ - time [s] T1 [K] T2 [K] V1 [m^3] V2 [m^3] V1+V2 [m^3] X(CO) - Adding reactor (none) -Adding reactor (none) -Initializing reactor network. -Reactor 0: 11 variables. - 0 sensitivity params. -Reactor 1: 55 variables. - 0 sensitivity params. -Number of equations: 66 -Maximum time step: 0.002 - 0.002 900.0 900.0006 0.5 0.1 0.6 0.2853 - 0.004 900.0 900.0017 0.5 0.1 0.6 0.2853 - 0.006 900.0 900.0108 0.5 0.1 0.6 0.2853 - 0.008 2094.0 1073.0922 0.5423 0.0577 0.6 0.2853 - 0.010 2232.8 1087.5284 0.5447 0.05533 0.6 0.2853 - 0.012 2245.4 1089.1480 0.5449 0.05514 0.6 0.2853 - 0.014 2248.6 1090.1361 0.5449 0.05512 0.6 0.2852 - 0.016 2249.7 1091.4070 0.5448 0.05515 0.6 0.2851 - 0.018 2250.1 1093.3907 0.5448 0.05523 0.6 0.2849 - 0.020 2250.4 1096.5035 0.5446 0.05536 0.6 0.2845 - 0.022 2250.8 1101.2697 0.5445 0.05555 0.6 0.284 - 0.024 2251.4 1108.4670 0.5442 0.05584 0.6 0.2833 - 0.026 2252.3 1119.5392 0.5437 0.0563 0.6 0.2822 - 0.028 2253.7 1138.1869 0.5429 0.05705 0.6 0.2802 - 0.030 2257.3 1183.3585 0.5411 0.05886 0.6 0.2755 - 0.032 2358.9 2820.1203 0.4913 0.1087 0.6 0.03655 - 0.034 2351.1 2819.4429 0.4911 0.1089 0.6 0.0365 - 0.036 2350.5 2819.3899 0.491 0.109 0.6 0.03649 - 0.038 2350.4 2819.3860 0.491 0.109 0.6 0.03649 - 0.040 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.042 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.044 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.046 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.048 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.050 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.052 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.054 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.056 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.058 2350.4 2819.3857 0.491 0.109 0.6 0.03649 - 0.060 2350.4 2819.3857 0.491 0.109 0.6 0.03649 -To view a plot of these results, run this script with the option -plot diff --git a/samples/python/reactors/piston_sim/piston.py b/samples/python/reactors/piston_sim/piston.py deleted file mode 100644 index a1c5983a5..000000000 --- a/samples/python/reactors/piston_sim/piston.py +++ /dev/null @@ -1,98 +0,0 @@ -""" - Gas 1: a stoichiometric H2/O2/Ar mixture - Gas 2: a wet CO/O2 mixture - - ------------------------------------- - | || | - | || | - | gas 1 || gas 2 | - | || | - | || | - ------------------------------------- - - The two volumes are connected by an adiabatic free piston. - The piston speed is proportional to the pressure difference - between the two chambers. - - Note that each side uses a *different* reaction mechanism - -""" -from Cantera import * -from Cantera.Reactor import * -import sys - -fmt = '%10.3f %10.1f %10.4f %10.4g %10.4g %10.4g %10.4g' -print '%10s %10s %10s %10s %10s %10s %10s' % ('time [s]','T1 [K]','T2 [K]', - 'V1 [m^3]', 'V2 [m^3]', - 'V1+V2 [m^3]','X(CO)') - -gas1 = importPhase('h2o2.cti') -gas1.set(T = 900.0, P = OneAtm, X = 'H2:2, O2:1, AR:20') - -gas2 = GRI30() -gas2.set(T = 900.0, P = OneAtm, X = 'CO:2, H2O:0.01, O2:5') - -r1 = Reactor(gas1, volume = 0.5) -r2 = Reactor(gas2, volume = 0.1) -w = Wall(left = r1, right = r2, K = 1.0e3) - -reactors = ReactorNet([r1, r2]) - -tim = [] -t1 = [] -t2 = [] -v1 = [] -v2 = [] -v = [] -xco = [] -xh2 = [] - -for n in range(30): - time = (n+1)*0.002 - reactors.advance(time) - print fmt % (time, r1.temperature(), r2.temperature(), - r1.volume(), r2.volume(), r1.volume() + r2.volume(), - r2.moleFraction('CO')) - - tim.append(time) - t1.append(r1.temperature()) - t2.append(r2.temperature()) - v1.append(r1.volume()) - v2.append(r2.volume()) - v.append(r1.volume() + r2.volume()) - xco.append(r2.moleFraction('CO')) - xh2.append(r1.moleFraction('H2')) - - -# plot the results if matplotlib is installed. -# see http://matplotlib.sourceforge.net to get it -args = sys.argv -if len(args) > 1 and (args[1] == '-plot' or - args[1] == '-p' or - args[1] == '--plot'): - try: - from matplotlib.pylab import * - clf - subplot(2,2,1) - plot(tim,t1,'-',tim,t2,'r-') - xlabel('Time (s)'); - ylabel('Temperature (K)'); - subplot(2,2,2) - plot(tim,v1,'-',tim,v2,'r-',tim,v,'g-') - xlabel('Time (s)'); - ylabel('Volume (m3)'); - subplot(2,2,3) - plot(tim,xco); - xlabel('Time (s)'); - ylabel('CO Mole Fraction (right)'); - subplot(2,2,4) - plot(tim,xh2); - xlabel('Time (s)'); - ylabel('H2 Mole Fraction (left)'); - show() - except: - print """matplotlib required. - http://matplotlib.sourceforge.net""" - -else: - print """To view a plot of these results, run this script with the option -plot""" diff --git a/samples/python/reactors/piston_sim/runtest b/samples/python/reactors/piston_sim/runtest deleted file mode 100755 index 2cf9da0c2..000000000 --- a/samples/python/reactors/piston_sim/runtest +++ /dev/null @@ -1,43 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=piston.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" -fi - diff --git a/samples/python/reactors/reactor1_sim/cleanup b/samples/python/reactors/reactor1_sim/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/reactors/reactor1_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/reactors/reactor1_sim/output_blessed_0.txt b/samples/python/reactors/reactor1_sim/output_blessed_0.txt deleted file mode 100644 index e01140c44..000000000 --- a/samples/python/reactors/reactor1_sim/output_blessed_0.txt +++ /dev/null @@ -1,107 +0,0 @@ - Adding reactor (none) -Initializing reactor network. -Reactor 0: 55 variables. - 0 sensitivity params. -Number of equations: 55 -Maximum time step: 1e-05 - 1.000e-05 1001.000 101325.000 6.207690e+05 - 2.000e-05 1001.000 101325.000 6.207690e+05 - 3.000e-05 1001.000 101325.000 6.207690e+05 - 4.000e-05 1001.000 101325.000 6.207690e+05 - 5.000e-05 1001.000 101325.000 6.207690e+05 - 6.000e-05 1001.000 101325.000 6.207690e+05 - 7.000e-05 1001.000 101325.000 6.207690e+05 - 8.000e-05 1001.000 101325.000 6.207689e+05 - 9.000e-05 1001.001 101325.000 6.207689e+05 - 1.000e-04 1001.001 101325.000 6.207687e+05 - 1.100e-04 1001.001 101325.000 6.207686e+05 - 1.200e-04 1001.002 101325.000 6.207683e+05 - 1.300e-04 1001.003 101325.000 6.207679e+05 - 1.400e-04 1001.005 101325.000 6.207673e+05 - 1.500e-04 1001.008 101325.000 6.207663e+05 - 1.600e-04 1001.012 101325.000 6.207648e+05 - 1.700e-04 1001.019 101325.000 6.207625e+05 - 1.800e-04 1001.030 101325.000 6.207588e+05 - 1.900e-04 1001.047 101325.000 6.207528e+05 - 2.000e-04 1001.075 101325.000 6.207432e+05 - 2.100e-04 1001.121 101325.000 6.207272e+05 - 2.200e-04 1001.200 101325.000 6.206998e+05 - 2.300e-04 1001.340 101325.000 6.206504e+05 - 2.400e-04 1001.605 101325.000 6.205558e+05 - 2.500e-04 1002.143 101325.000 6.203620e+05 - 2.600e-04 1003.307 101325.000 6.199379e+05 - 2.700e-04 1005.923 101325.000 6.189783e+05 - 2.800e-04 1011.832 101325.001 6.168062e+05 - 2.900e-04 1025.564 101325.002 6.117618e+05 - 3.000e-04 1061.252 101325.005 5.986882e+05 - 3.100e-04 1190.870 101325.025 5.516348e+05 - 3.200e-04 1697.335 101325.031 3.765645e+05 - 3.300e-04 1941.724 101325.013 2.989383e+05 - 3.400e-04 2076.010 101325.008 2.577833e+05 - 3.500e-04 2167.611 101325.006 2.303067e+05 - 3.600e-04 2236.252 101325.005 2.100299e+05 - 3.700e-04 2290.520 101325.004 1.941864e+05 - 3.800e-04 2334.938 101325.003 1.813407e+05 - 3.900e-04 2372.181 101325.002 1.706540e+05 - 4.000e-04 2403.961 101325.002 1.615953e+05 - 4.100e-04 2431.438 101325.002 1.538075e+05 - 4.200e-04 2455.436 101325.002 1.470394e+05 - 4.300e-04 2476.561 101325.001 1.411076e+05 - 4.400e-04 2495.270 101325.001 1.358741e+05 - 4.500e-04 2511.921 101325.001 1.312323e+05 - 4.600e-04 2526.798 101325.001 1.270978e+05 - 4.700e-04 2540.129 101325.001 1.234030e+05 - 4.800e-04 2552.105 101325.001 1.200921e+05 - 4.900e-04 2562.883 101325.001 1.171188e+05 - 5.000e-04 2572.599 101325.001 1.144442e+05 - 5.100e-04 2581.367 101325.001 1.120348e+05 - 5.200e-04 2589.287 101325.001 1.098621e+05 - 5.300e-04 2596.447 101325.000 1.079012e+05 - 5.400e-04 2602.923 101325.000 1.061300e+05 - 5.500e-04 2608.782 101325.000 1.045295e+05 - 5.600e-04 2614.086 101325.000 1.030826e+05 - 5.700e-04 2618.887 101325.000 1.017742e+05 - 5.800e-04 2623.235 101325.000 1.005907e+05 - 5.900e-04 2627.172 101325.000 9.951999e+04 - 6.000e-04 2630.738 101325.000 9.855130e+04 - 6.100e-04 2633.967 101325.000 9.767484e+04 - 6.200e-04 2636.891 101325.000 9.688181e+04 - 6.300e-04 2639.539 101325.000 9.616428e+04 - 6.400e-04 2641.936 101325.000 9.551512e+04 - 6.500e-04 2644.107 101325.000 9.492784e+04 - 6.600e-04 2646.073 101325.000 9.439662e+04 - 6.700e-04 2647.852 101325.000 9.391616e+04 - 6.800e-04 2649.462 101325.000 9.348170e+04 - 6.900e-04 2650.919 101325.000 9.308890e+04 - 7.000e-04 2652.237 101325.000 9.273385e+04 - 7.100e-04 2653.429 101325.000 9.241300e+04 - 7.200e-04 2654.507 101325.000 9.212315e+04 - 7.300e-04 2655.482 101325.000 9.186137e+04 - 7.400e-04 2656.363 101325.000 9.162504e+04 - 7.500e-04 2657.159 101325.000 9.141177e+04 - 7.600e-04 2657.878 101325.000 9.121939e+04 - 7.700e-04 2658.528 101325.000 9.104594e+04 - 7.800e-04 2659.114 101325.000 9.088965e+04 - 7.900e-04 2659.642 101325.000 9.074891e+04 - 8.000e-04 2660.119 101325.000 9.062226e+04 - 8.100e-04 2660.549 101325.000 9.050838e+04 - 8.200e-04 2660.935 101325.000 9.040607e+04 - 8.300e-04 2661.283 101325.000 9.031424e+04 - 8.400e-04 2661.596 101325.000 9.023191e+04 - 8.500e-04 2661.878 101325.000 9.015819e+04 - 8.600e-04 2662.130 101325.000 9.009228e+04 - 8.700e-04 2662.356 101325.000 9.003343e+04 - 8.800e-04 2662.559 101325.000 8.998099e+04 - 8.900e-04 2662.740 101325.000 8.993435e+04 - 9.000e-04 2662.902 101325.000 8.989298e+04 - 9.100e-04 2663.046 101325.000 8.985636e+04 - 9.200e-04 2663.174 101325.000 8.982407e+04 - 9.300e-04 2663.287 101325.000 8.979569e+04 - 9.400e-04 2663.388 101325.000 8.977085e+04 - 9.500e-04 2663.476 101325.000 8.974923e+04 - 9.600e-04 2663.554 101325.000 8.973051e+04 - 9.700e-04 2663.622 101325.000 8.971443e+04 - 9.800e-04 2663.682 101325.000 8.970074e+04 - 9.900e-04 2663.733 101325.000 8.968921e+04 - 1.000e-03 2663.777 101325.000 8.967964e+04 -To view a plot of these results, run this script with the option -plot diff --git a/samples/python/reactors/reactor1_sim/reactor1.py b/samples/python/reactors/reactor1_sim/reactor1.py deleted file mode 100644 index dd0a4bf9c..000000000 --- a/samples/python/reactors/reactor1_sim/reactor1.py +++ /dev/null @@ -1,71 +0,0 @@ -""" - - Constant-pressure, adiabatic kinetics simulation. - -""" -import sys - -from Cantera import * -from Cantera.Reactor import * -from Cantera.Func import * -from Cantera import rxnpath - -gri3 = GRI30() - -gri3.set(T = 1001.0, P = OneAtm, X = 'H2:2,O2:1,N2:4') -r = Reactor(gri3) - -env = Reservoir(Air()) - -# Define a wall between the reactor and the environment, and -# make it flexible, so that the pressure in the reactor is held -# at the environment pressure. -w = Wall(r,env) -w.set(K = 1.0e6) # set expansion parameter. dV/dt = KA(P_1 - P_2) -w.set(A = 1.0) - -sim = ReactorNet([r]) -time = 0.0 -tim = zeros(100,'d') -data = zeros([100,5],'d') - -for n in range(100): - time += 1.e-5 - sim.advance(time) - tim[n] = time - data[n,0] = r.temperature() - data[n,1] = r.moleFraction('OH') - data[n,2] = r.moleFraction('H') - data[n,3] = r.moleFraction('H2') - print '%10.3e %10.3f %10.3f %14.6e' % (sim.time(), r.temperature(), - r.pressure(), r.intEnergy_mass()) - - -# plot the results if matplotlib is installed. -# see http://matplotlib.sourceforge.net to get it -args = sys.argv -if len(args) > 1 and args[1] == '-plot': - try: - from matplotlib.pylab import * - clf - subplot(2,2,1) - plot(tim,data[:,0]) - xlabel('Time (s)'); - ylabel('Temperature (K)'); - subplot(2,2,2) - plot(tim,data[:,1]) - xlabel('Time (s)'); - ylabel('OH Mole Fraction'); - subplot(2,2,3) - plot(tim,data[:,2]); - xlabel('Time (s)'); - ylabel('H Mole Fraction'); - subplot(2,2,4) - plot(tim,data[:,3]); - xlabel('Time (s)'); - ylabel('H2 Mole Fraction'); - show() - except: - pass -else: - print """To view a plot of these results, run this script with the option -plot""" diff --git a/samples/python/reactors/reactor1_sim/runtest b/samples/python/reactors/reactor1_sim/runtest deleted file mode 100755 index b39e9d334..000000000 --- a/samples/python/reactors/reactor1_sim/runtest +++ /dev/null @@ -1,43 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=reactor1.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" -fi - diff --git a/samples/python/reactors/reactor2_sim/cleanup b/samples/python/reactors/reactor2_sim/cleanup deleted file mode 100755 index 7ee93fd69..000000000 --- a/samples/python/reactors/reactor2_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - combustor.csv output_0.txt diff* diff --git a/samples/python/reactors/reactor2_sim/output_blessed_0.txt b/samples/python/reactors/reactor2_sim/output_blessed_0.txt deleted file mode 100644 index a50ca55ee..000000000 --- a/samples/python/reactors/reactor2_sim/output_blessed_0.txt +++ /dev/null @@ -1,313 +0,0 @@ - Adding reactor (none) -Adding reactor (none) -finished setup, begin solution... -0.0004 500.0 0 -Initializing reactor network. -Reactor 0: 3 variables. - 0 sensitivity params. -Reactor 1: 55 variables. - 0 sensitivity params. -Number of equations: 58 -Maximum time step: 0.0004 -0.0008 506.904246271 1 -0.0012 513.699629963 2 -0.0016 520.417756816 3 -0.002 527.084725008 4 -0.0024 533.722658968 5 -0.0028 540.350767209 6 -0.0032 546.986093815 7 -0.0036 553.644068035 8 -0.004 560.338916968 9 -0.0044 567.083983236 10 -0.0048 573.891975441 11 -0.0052 580.77517029 12 -0.0056 587.745579795 13 -0.006 594.815092219 14 -0.0064 601.995594288 15 -0.0068 609.299079102 16 -0.0072 616.737743374 17 -0.0076 624.324076765 18 -0.008 632.070945048 19 -0.0084 639.991668046 20 -0.0088 648.100094437 21 -0.0092 656.41066983 22 -0.0096 664.938503731 23 -0.01 673.699427016 24 -0.0104 682.710043088 25 -0.0108 691.987768106 26 -0.0112 701.550854476 27 -0.0116 711.418392773 28 -0.012 721.610282088 29 -0.0124 732.147157695 30 -0.0128 743.050258247 31 -0.0132 754.341213373 32 -0.0136 766.041722555 33 -0.014 778.173087735 34 -0.0144 790.755554057 35 -0.0148 803.807398292 36 -0.0152 817.343694046 37 -0.0156 831.374669347 38 -0.016 845.903563693 39 -0.0164 860.923894512 40 -0.0168 876.416066649 41 -0.0172 892.34331741 42 -0.0176 908.647109717 43 -0.018 925.242281715 44 -0.0184 942.012551872 45 -0.0188 958.807377082 46 -0.0192 975.441483502 47 -0.0196 991.698661802 48 -0.02 1007.34208065 49 -0.0204 1022.13220456 50 -0.0208 1035.83911527 51 -0.0212 1048.2686653 52 -0.0216 1059.28361526 53 -0.022 1068.81626515 54 -0.0224 1076.87064161 55 -0.0228 1083.51419706 56 -0.0232 1088.86226283 57 -0.0236 1093.05993219 58 -0.024 1096.26504204 59 -0.0244 1098.63438162 60 -0.0248 1100.314073 61 -0.0252 1101.43404736 62 -0.0256 1102.10583393 63 -0.026 1102.42263457 64 -0.0264 1102.46075602 65 -0.0268 1102.28169795 66 -0.0272 1101.93443059 67 -0.0276 1101.45758643 68 -0.028 1100.88142545 69 -0.0284 1100.22952016 70 -0.0288 1099.52015692 71 -0.0292 1098.76747618 72 -0.0296 1097.98238902 73 -0.03 1097.1732981 74 -0.0304 1096.34666876 75 -0.0308 1095.50747293 76 -0.0312 1094.65953402 77 -0.0316 1093.80579415 78 -0.032 1092.94852006 79 -0.0324 1092.08946187 80 -0.0328 1091.22997501 81 -0.0332 1090.37111395 82 -0.0336 1089.51370403 83 -0.034 1088.65839658 84 -0.0344 1087.80571116 85 -0.0348 1086.95606795 86 -0.0352 1086.10981256 87 -0.0356 1085.26723514 88 -0.036 1084.42858504 89 -0.0364 1083.59408212 90 -0.0368 1082.76392545 91 -0.0372 1081.9383002 92 -0.0376 1081.1173829 93 -0.038 1080.30134567 94 -0.0384 1079.49035961 95 -0.0388 1078.68459757 96 -0.0392 1077.88423648 97 -0.0396 1077.08945926 98 -0.04 1076.30045665 99 -0.0404 1075.51742879 100 -0.0408 1074.74058672 101 -0.0412 1073.97015388 102 -0.0416 1073.20636767 103 -0.042 1072.44948091 104 -0.0424 1071.69976354 105 -0.0428 1070.95750434 106 -0.0432 1070.22301287 107 -0.0436 1069.49662154 108 -0.044 1068.77868786 109 -0.0444 1068.0695971 110 -0.0448 1067.3697651 111 -0.0452 1066.67964141 112 -0.0456 1065.999713 113 -0.046 1065.33050837 114 -0.0464 1064.67260205 115 -0.0468 1064.02661999 116 -0.0472 1063.39324553 117 -0.0476 1062.77322626 118 -0.048 1062.16738203 119 -0.0484 1061.57661407 120 -0.0488 1061.00191561 121 -0.0492 1060.44438414 122 -0.0496 1059.90523593 123 -0.05 1059.3858229 124 -0.0504 1058.88765254 125 -0.0508 1058.41241143 126 -0.0512 1057.9619937 127 -0.0516 1057.53853445 128 -0.052 1057.14445046 129 -0.0524 1056.7824895 130 -0.0528 1056.45579049 131 -0.0532 1056.16795754 132 -0.0536 1055.92315179 133 -0.054 1055.7262063 134 -0.0544 1055.58277107 135 -0.0548 1055.49949813 136 -0.0552 1055.48428003 137 -0.0556 1055.54656148 138 -0.056 1055.69775142 139 -0.0564 1055.95177649 140 -0.0568 1056.3258367 141 -0.0572 1056.84145613 142 -0.0576 1057.52597543 143 -0.058 1058.41472244 144 -0.0584 1059.55425702 145 -0.0588 1061.00738059 146 -0.0592 1062.86116643 147 -0.0596 1065.24042994 148 -0.06 1068.33161617 149 -0.0604 1072.42821029 150 -0.0608 1078.02521012 151 -0.0612 1086.04115177 152 -0.0616 1098.43999404 153 -0.062 1120.53577302 154 -0.0624 1175.81742529 155 -0.0628 2898.68440025 156 -0.0632 2796.16308645 157 -0.0636 2742.70514603 158 -0.064 2706.35652862 159 -0.0644 2679.38212673 160 -0.0648 2658.34154793 161 -0.0652 2641.37228722 162 -0.0656 2627.3491678 163 -0.066 2615.5404313 164 -0.0664 2605.44389963 165 -0.0668 2596.70048289 166 -0.0672 2589.0449539 167 -0.0676 2582.27622876 168 -0.068 2576.23854864 169 -0.0684 2570.80909847 170 -0.0688 2565.88958026 171 -0.0692 2561.40031887 172 -0.0696 2557.27603067 173 -0.07 2553.46273298 174 -0.0704 2549.91543133 175 -0.0708 2546.59636281 176 -0.0712 2543.47364826 177 -0.0716 2540.52023657 178 -0.072 2537.71307065 179 -0.0724 2535.03242193 180 -0.0728 2532.46135231 181 -0.0732 2529.98527691 182 -0.0736 2527.59160523 183 -0.074 2525.26944315 184 -0.0744 2523.00934692 185 -0.0748 2520.80311547 186 -0.0752 2518.64361681 187 -0.0756 2516.52464048 188 -0.076 2514.44077254 189 -0.0764 2512.3872885 190 -0.0768 2510.36006258 191 -0.0772 2508.35548857 192 -0.0776 2506.37041324 193 -0.078 2504.40207731 194 -0.0784 2502.44806533 195 -0.0788 2500.50626244 196 -0.0792 2498.57481592 197 -0.0796 2496.6521025 198 -0.08 2494.73669966 199 -0.0804 2492.82736068 200 -0.0808 2490.92299281 201 -0.0812 2489.02263825 202 -0.0816 2487.12545743 203 -0.082 2485.23071473 204 -0.0824 2483.33776559 205 -0.0828 2481.44604497 206 -0.0832 2479.55505829 207 -0.0836 2477.66437234 208 -0.084 2475.77360825 209 -0.0844 2473.88243415 210 -0.0848 2471.99056046 211 -0.0852 2470.09773399 212 -0.0856 2468.2037338 213 -0.086 2466.30836729 214 -0.0864 2464.41146682 215 -0.0868 2462.51288665 216 -0.0872 2460.61250038 217 -0.0876 2458.71019856 218 -0.088 2456.80588667 219 -0.0884 2454.89948336 220 -0.0888 2452.990919 221 -0.0892 2451.08013421 222 -0.0896 2449.16707859 223 -0.09 2447.25170972 224 -0.0904 2445.33399223 225 -0.0908 2443.41389706 226 -0.0912 2441.49140068 227 -0.0916 2439.56648442 228 -0.092 2437.63913403 229 -0.0924 2435.70933914 230 -0.0928 2433.77709277 231 -0.0932 2431.84239112 232 -0.0936 2429.90523312 233 -0.094 2427.96562004 234 -0.0944 2426.0235557 235 -0.0948 2424.07904561 236 -0.0952 2422.1320972 237 -0.0956 2420.18271954 238 -0.096 2418.2309232 239 -0.0964 2416.2767201 240 -0.0968 2414.32012339 241 -0.0972 2412.36114736 242 -0.0976 2410.39980738 243 -0.098 2408.43611974 244 -0.0984 2406.47010168 245 -0.0988 2404.50177124 246 -0.0992 2402.53114725 247 -0.0996 2400.55824925 248 -0.1 2398.58309749 249 -0.1004 2396.60571289 250 -0.1008 2394.62611693 251 -0.1012 2392.6443317 252 -0.1016 2390.66037983 253 -0.102 2388.67428449 254 -0.1024 2386.68606933 255 -0.1028 2384.69575847 256 -0.1032 2382.70337652 257 -0.1036 2380.7089485 258 -0.104 2378.71249985 259 -0.1044 2376.71405642 260 -0.1048 2374.71364445 261 -0.1052 2372.71129055 262 -0.1056 2370.70702167 263 -0.106 2368.70086511 264 -0.1064 2366.69284853 265 -0.1068 2364.68299986 266 -0.1072 2362.67134736 267 -0.1076 2360.65791957 268 -0.108 2358.64274532 269 -0.1084 2356.62585369 270 -0.1088 2354.60727407 271 -0.1092 2352.58703593 272 -0.1096 2350.56516919 273 -0.11 2348.54170387 274 -0.1104 2346.51667019 275 -0.1108 2344.49009861 276 -0.1112 2342.46201975 277 -0.1116 2340.4324644 278 -0.112 2338.40146356 279 -0.1124 2336.36904832 280 -0.1128 2334.33524994 281 -0.1132 2332.30009981 282 -0.1136 2330.26362943 283 -0.114 2328.22587043 284 -0.1144 2326.1868545 285 -0.1148 2324.14661345 286 -0.1152 2322.10517917 287 -0.1156 2320.06258357 288 -0.116 2318.01885865 289 -0.1164 2315.97403646 290 -0.1168 2313.92814907 291 -0.1172 2311.88122857 292 -0.1176 2309.83330707 293 -0.118 2307.78441669 294 -0.1184 2305.73458953 295 -0.1188 2303.6838577 296 -0.1192 2301.63225325 297 -0.1196 2299.57980822 298 -0.12 2297.52655461 299 -Output written to file piston.csv -Directory: /home/hkmoffa/Cantera/cantera-1.7_develop/Cantera/python/examples/reactors/reactor2_sim -To view a plot of these results, run this script with the option -plot diff --git a/samples/python/reactors/reactor2_sim/piston_blessed_0.csv b/samples/python/reactors/reactor2_sim/piston_blessed_0.csv deleted file mode 100644 index ed987954d..000000000 --- a/samples/python/reactors/reactor2_sim/piston_blessed_0.csv +++ /dev/null @@ -1,301 +0,0 @@ -time (s), T1 (K), P1 (Bar), V1 (m3), T2 (K), P2 (Bar), V2 (m3), -0.00040000000000000002, 974.9153757900267, 19.018143087985642, 1.0388322350390664, 506.90424627131029, 0.21374862797454766, 0.96116776496093348, -0.00080000000000000004, 952.71775552724534, 17.954176791992435, 1.0753389330760337, 513.69962996273318, 0.22516624466142454, 0.92466106692396666, -0.0012000000000000001, 932.86218547280396, 17.033442876640738, 1.1098432845030699, 520.41775681633089, 0.23695301418909118, 0.89015671549693054, -0.0016000000000000001, 914.94102639210485, 16.227259455613538, 1.1426008162716581, 527.08472500780306, 0.2491575022461745, 0.85739918372834223, -0.002, 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b/samples/python/reactors/reactor2_sim/reactor2.py deleted file mode 100644 index 90a15909e..000000000 --- a/samples/python/reactors/reactor2_sim/reactor2.py +++ /dev/null @@ -1,126 +0,0 @@ -""" - -This script simulates the following situation. A closed cylinder with -volume 2 m^3 is divided into two equal parts by a massless piston that -moves with speed proportional to the pressure difference between the -two sides. It is initially held in place in the middle. One side is -filled with 1000 K argon at 20 atm, and the other with a combustible -500 K methane/air mixture at 0.1 atm (phi = 1.1). At t = 0 the piston -is released and begins to move due to the large pressure difference, -compressing and heating the methane/air mixture, which eventually -explodes. At the same time, the argon cools as it expands. The piston -is adiabatic, but some heat is lost through the outer cylinder walls -to the environment. - -Note that this simulation, being zero-dimensional, takes no account of -shock wave propagation. It is somewhat artifical, but nevertheless -instructive. - -""" - -import sys -from Cantera import * -from Cantera.Reactor import * -from Cantera.Func import * - -#----------------------------------------------------------------------- -# First create each gas needed, and a reactor or reservoir for each one. -#----------------------------------------------------------------------- - -# create an argon gas object and set its state. This function is -# defined in module Cantera.gases, as are functions 'Air()', and -# 'GRI30()' - -ar = Argon() -ar.set(T = 1000.0, P = 20.0*OneAtm, X = 'AR:1') - -# create a reactor to represent the side of the cylinder filled with argon -r1 = Reactor(ar) - - -# create a reservoir for the environment, and fill it with air. -env = Reservoir(Air()) - - -# use GRI-Mech 3.0 for the methane/air mixture, and set its initial state -gri3 = GRI30() - -gri3.set(T = 500.0, P = 0.2*OneAtm, X = 'CH4:1.1, O2:2, N2:7.52') - -# create a reactor for the methane/air side -r2 = Reactor(gri3) - - -#--------------------------------------------------------------------- -# Now couple the reactors by defining common walls that may move (a piston) -# or conduct heat -#---------------------------------------------------------------------- - -# add a flexible wall (a piston) between r2 and r1 -w = Wall(r2, r1) -w.set(area = 1.0, K=0.5e-4, U = 100.0) - - -# heat loss to the environment. Heat loss always occur through walls, -# so we create a wall separating r1 from the environment, give it a -# non-zero area, and specify the overall heat transfer coefficient -# through the wall. -w2 = Wall(r2, env) -w2.set(area = 1.0, U=500.0) - -sim = ReactorNet([r1, r2]) - -# Now the problem is set up, and we're ready to solve it. -print 'finished setup, begin solution...' - -time = 0.0 -f = open('piston.csv','w') -writeCSV(f,['time (s)','T1 (K)','P1 (Bar)','V1 (m3)', - 'T2 (K)','P2 (Bar)','V2 (m3)']) -temp = zeros([300, 2], 'd') -pres = zeros([300, 2], 'd') -vol = zeros([300, 2], 'd') -tm = zeros(300,'d') -for n in range(300): - time += 4.e-4 - print time, r2.temperature(),n - sim.advance(time) - tm[n] = time - temp[n,:] = [r1.temperature(), r2.temperature()] - pres[n,:] = [1.0e-5*r1.pressure(), 1.0e-5*r2.pressure()] - vol[n,:] = [r1.volume(), r2.volume()] - writeCSV(f, [tm[n], temp[n,0], pres[n,0], vol[n,0], - temp[n,1], pres[n,1], vol[n,1]]) -f.close() -import os -print 'Output written to file piston.csv' -print 'Directory: '+os.getcwd() - -args = sys.argv -if len(args) > 1 and args[1] == '-plot': - try: - from matplotlib.pylab import * - clf - subplot(2,2,1) - plot(tm, temp[:,0],'g-',tm, temp[:,1],'b-') - legend(['Reactor 1','Reactor 2'],2) - xlabel('Time (s)'); - ylabel('Temperature (K)'); - - subplot(2,2,2) - plot(tm, pres[:,0],'g-',tm, pres[:,1],'b-') - legend(['Reactor 1','Reactor 2'],2) - xlabel('Time (s)'); - ylabel('Pressure (Bar)'); - - subplot(2,2,3) - plot(tm, vol[:,0],'g-',tm, vol[:,1],'b-') - legend(['Reactor 1','Reactor 2'],2) - xlabel('Time (s)'); - ylabel('Volume (m^3)'); - - show() - except: - pass -else: - print """To view a plot of these results, run this script with the option -plot""" diff --git a/samples/python/reactors/reactor2_sim/runtest b/samples/python/reactors/reactor2_sim/runtest deleted file mode 100755 index 1fd67f2e4..000000000 --- a/samples/python/reactors/reactor2_sim/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt piston.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=reactor2.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 piston_blessed_0.csv piston.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/reactors/sensitivity_sim/cleanup b/samples/python/reactors/sensitivity_sim/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/reactors/sensitivity_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/reactors/sensitivity_sim/output_blessed_0.txt b/samples/python/reactors/sensitivity_sim/output_blessed_0.txt deleted file mode 100644 index e01fd4fd6..000000000 --- a/samples/python/reactors/sensitivity_sim/output_blessed_0.txt +++ /dev/null @@ -1,407 +0,0 @@ - Adding reactor (none) -Initializing reactor network. -Reactor 0: 55 variables. - 10 sensitivity params. -Number of equations: 55 -Maximum time step: 5e-06 - 5.000e-06 1499.998 101324.971 9.070306e+05 -0.000 0.000 - 1.000e-05 1499.969 101325.053 9.070027e+05 0.000 0.000 - 1.500e-05 1499.934 101325.000 9.069703e+05 0.000 0.000 - 2.000e-05 1499.937 101325.000 9.069735e+05 0.000 0.000 - 2.500e-05 1499.936 101325.000 9.069729e+05 0.000 0.000 - 3.000e-05 1499.935 101325.000 9.069730e+05 0.000 0.000 - 3.500e-05 1499.935 101325.000 9.069731e+05 0.000 0.000 - 4.000e-05 1499.935 101325.000 9.069732e+05 0.000 0.000 - 4.500e-05 1499.934 101325.000 9.069733e+05 0.000 -0.000 - 5.000e-05 1499.934 101325.000 9.069733e+05 0.000 -0.000 - 5.500e-05 1499.934 101325.000 9.069734e+05 0.000 -0.000 - 6.000e-05 1499.933 101325.000 9.069735e+05 0.000 -0.000 - 6.500e-05 1499.933 101325.000 9.069735e+05 0.000 -0.000 - 7.000e-05 1499.933 101325.000 9.069736e+05 0.000 -0.000 - 7.500e-05 1499.932 101325.000 9.069737e+05 0.000 -0.000 - 8.000e-05 1499.932 101325.000 9.069737e+05 0.000 -0.000 - 8.500e-05 1499.932 101325.000 9.069737e+05 0.000 -0.000 - 9.000e-05 1499.932 101325.000 9.069738e+05 0.000 -0.000 - 9.500e-05 1499.932 101325.000 9.069738e+05 0.000 -0.000 - 1.000e-04 1499.932 101325.000 9.069738e+05 0.000 -0.000 - 1.050e-04 1499.932 101325.000 9.069738e+05 0.000 -0.000 - 1.100e-04 1499.932 101325.000 9.069738e+05 0.000 -0.000 - 1.150e-04 1499.932 101325.000 9.069738e+05 0.000 -0.000 - 1.200e-04 1499.932 101325.000 9.069737e+05 0.000 -0.000 - 1.250e-04 1499.932 101325.000 9.069737e+05 0.000 -0.000 - 1.300e-04 1499.932 101325.000 9.069736e+05 0.000 -0.000 - 1.350e-04 1499.932 101325.000 9.069736e+05 0.000 -0.000 - 1.400e-04 1499.932 101325.000 9.069735e+05 0.000 -0.000 - 1.450e-04 1499.932 101325.000 9.069734e+05 0.000 -0.000 - 1.500e-04 1499.933 101325.000 9.069733e+05 0.000 -0.000 - 1.550e-04 1499.933 101325.000 9.069731e+05 0.000 -0.000 - 1.600e-04 1499.933 101325.000 9.069730e+05 0.000 -0.000 - 1.650e-04 1499.934 101325.000 9.069728e+05 0.000 -0.000 - 1.700e-04 1499.934 101325.000 9.069727e+05 0.000 -0.000 - 1.750e-04 1499.935 101325.000 9.069725e+05 0.000 -0.000 - 1.800e-04 1499.935 101325.000 9.069722e+05 0.000 -0.000 - 1.850e-04 1499.936 101325.000 9.069720e+05 0.000 -0.000 - 1.900e-04 1499.937 101325.000 9.069717e+05 0.000 -0.000 - 1.950e-04 1499.938 101325.000 9.069715e+05 0.000 -0.000 - 2.000e-04 1499.939 101325.000 9.069711e+05 0.000 -0.000 - 2.050e-04 1499.940 101325.000 9.069708e+05 0.000 -0.001 - 2.100e-04 1499.941 101325.000 9.069704e+05 0.000 -0.001 - 2.150e-04 1499.942 101325.000 9.069701e+05 0.000 -0.001 - 2.200e-04 1499.943 101325.000 9.069696e+05 0.000 -0.001 - 2.250e-04 1499.944 101325.000 9.069692e+05 0.000 -0.001 - 2.300e-04 1499.946 101325.000 9.069687e+05 0.000 -0.001 - 2.350e-04 1499.947 101325.000 9.069682e+05 0.000 -0.001 - 2.400e-04 1499.949 101325.000 9.069676e+05 0.000 -0.001 - 2.450e-04 1499.951 101325.000 9.069671e+05 0.000 -0.001 - 2.500e-04 1499.953 101325.000 9.069664e+05 0.000 -0.001 - 2.550e-04 1499.955 101325.000 9.069658e+05 0.000 -0.001 - 2.600e-04 1499.957 101325.000 9.069651e+05 0.000 -0.001 - 2.650e-04 1499.959 101325.000 9.069643e+05 0.000 -0.001 - 2.700e-04 1499.962 101325.000 9.069635e+05 0.000 -0.001 - 2.750e-04 1499.964 101325.000 9.069626e+05 0.000 -0.001 - 2.800e-04 1499.967 101325.000 9.069617e+05 0.000 -0.001 - 2.850e-04 1499.970 101325.000 9.069608e+05 0.000 -0.001 - 2.900e-04 1499.973 101325.000 9.069597e+05 0.000 -0.001 - 2.950e-04 1499.977 101325.000 9.069587e+05 0.000 -0.001 - 3.000e-04 1499.980 101325.000 9.069575e+05 0.000 -0.002 - 3.050e-04 1499.984 101325.000 9.069563e+05 0.000 -0.002 - 3.100e-04 1499.988 101325.000 9.069550e+05 0.000 -0.002 - 3.150e-04 1499.993 101325.000 9.069536e+05 0.000 -0.002 - 3.200e-04 1499.997 101325.000 9.069522e+05 0.000 -0.002 - 3.250e-04 1500.002 101325.000 9.069507e+05 0.000 -0.002 - 3.300e-04 1500.007 101325.000 9.069491e+05 0.000 -0.002 - 3.350e-04 1500.013 101325.000 9.069473e+05 0.000 -0.002 - 3.400e-04 1500.018 101325.000 9.069455e+05 0.000 -0.002 - 3.450e-04 1500.024 101325.000 9.069436e+05 0.000 -0.002 - 3.500e-04 1500.031 101325.000 9.069416e+05 0.000 -0.002 - 3.550e-04 1500.038 101325.000 9.069394e+05 0.000 -0.003 - 3.600e-04 1500.045 101325.000 9.069372e+05 0.000 -0.003 - 3.650e-04 1500.053 101325.000 9.069348e+05 0.000 -0.003 - 3.700e-04 1500.061 101325.000 9.069322e+05 0.000 -0.003 - 3.750e-04 1500.069 101325.000 9.069295e+05 0.000 -0.003 - 3.800e-04 1500.078 101325.000 9.069267e+05 0.000 -0.003 - 3.850e-04 1500.088 101325.001 9.069237e+05 0.000 -0.003 - 3.900e-04 1500.098 101325.001 9.069205e+05 0.000 -0.004 - 3.950e-04 1500.109 101325.001 9.069171e+05 0.000 -0.004 - 4.000e-04 1500.121 101325.001 9.069136e+05 0.000 -0.004 - 4.050e-04 1500.133 101325.001 9.069098e+05 0.000 -0.004 - 4.100e-04 1500.146 101325.001 9.069058e+05 0.000 -0.004 - 4.150e-04 1500.159 101325.001 9.069015e+05 0.000 -0.005 - 4.200e-04 1500.174 101325.001 9.068970e+05 0.000 -0.005 - 4.250e-04 1500.189 101325.002 9.068923e+05 0.000 -0.005 - 4.300e-04 1500.205 101325.002 9.068872e+05 0.000 -0.005 - 4.350e-04 1500.223 101325.002 9.068819e+05 0.000 -0.005 - 4.400e-04 1500.241 101325.002 9.068762e+05 0.000 -0.006 - 4.450e-04 1500.261 101325.003 9.068702e+05 0.000 -0.006 - 4.500e-04 1500.281 101324.999 9.068638e+05 0.000 -0.006 - 4.550e-04 1500.303 101325.000 9.068570e+05 0.000 -0.007 - 4.600e-04 1500.327 101325.000 9.068498e+05 0.000 -0.007 - 4.650e-04 1500.352 101325.000 9.068421e+05 0.000 -0.007 - 4.700e-04 1500.378 101325.000 9.068340e+05 0.000 -0.008 - 4.750e-04 1500.406 101325.000 9.068253e+05 0.000 -0.008 - 4.800e-04 1500.436 101325.000 9.068161e+05 0.000 -0.008 - 4.850e-04 1500.468 101325.000 9.068063e+05 0.000 -0.009 - 4.900e-04 1500.502 101325.000 9.067959e+05 0.001 -0.009 - 4.950e-04 1500.539 101325.000 9.067847e+05 0.001 -0.010 - 5.000e-04 1500.577 101325.000 9.067729e+05 0.001 -0.010 - 5.050e-04 1500.619 101325.000 9.067602e+05 0.001 -0.011 - 5.100e-04 1500.663 101325.000 9.067467e+05 0.001 -0.011 - 5.150e-04 1500.710 101325.000 9.067322e+05 0.001 -0.012 - 5.200e-04 1500.761 101325.000 9.067167e+05 0.001 -0.013 - 5.250e-04 1500.815 101325.000 9.067002e+05 0.001 -0.013 - 5.300e-04 1500.873 101325.000 9.066824e+05 0.001 -0.014 - 5.350e-04 1500.935 101325.000 9.066634e+05 0.001 -0.015 - 5.400e-04 1501.002 101325.000 9.066430e+05 0.001 -0.016 - 5.450e-04 1501.073 101325.000 9.066210e+05 0.001 -0.016 - 5.500e-04 1501.150 101325.000 9.065974e+05 0.001 -0.017 - 5.550e-04 1501.234 101325.000 9.065719e+05 0.001 -0.018 - 5.600e-04 1501.323 101325.000 9.065445e+05 0.002 -0.020 - 5.650e-04 1501.420 101325.000 9.065148e+05 0.002 -0.021 - 5.700e-04 1501.525 101325.000 9.064827e+05 0.002 -0.022 - 5.750e-04 1501.639 101325.000 9.064479e+05 0.002 -0.024 - 5.800e-04 1501.762 101325.000 9.064102e+05 0.002 -0.025 - 5.850e-04 1501.896 101325.000 9.063691e+05 0.002 -0.027 - 5.900e-04 1502.042 101325.000 9.063243e+05 0.003 -0.029 - 5.950e-04 1502.201 101325.000 9.062754e+05 0.003 -0.031 - 6.000e-04 1502.376 101325.000 9.062218e+05 0.003 -0.033 - 6.050e-04 1502.567 101325.000 9.061630e+05 0.003 -0.035 - 6.100e-04 1502.778 101325.000 9.060982e+05 0.004 -0.038 - 6.150e-04 1503.011 101325.000 9.060267e+05 0.004 -0.041 - 6.200e-04 1503.268 101325.000 9.059474e+05 0.005 -0.044 - 6.250e-04 1503.555 101325.000 9.058592e+05 0.005 -0.048 - 6.300e-04 1503.874 101325.000 9.057608e+05 0.006 -0.052 - 6.350e-04 1504.232 101325.000 9.056504e+05 0.007 -0.057 - 6.400e-04 1504.634 101325.000 9.055261e+05 0.007 -0.061 - 6.450e-04 1505.089 101324.999 9.053855e+05 0.008 -0.067 - 6.500e-04 1505.605 101324.999 9.052256e+05 0.009 -0.073 - 6.550e-04 1506.195 101325.000 9.050429e+05 0.011 -0.079 - 6.600e-04 1506.872 101325.000 9.048330e+05 0.012 -0.086 - 6.650e-04 1507.653 101325.000 9.045905e+05 0.013 -0.094 - 6.700e-04 1508.559 101325.000 9.043090e+05 0.015 -0.102 - 6.750e-04 1509.614 101325.001 9.039807e+05 0.017 -0.110 - 6.800e-04 1510.850 101325.000 9.035962e+05 0.019 -0.118 - 6.850e-04 1512.299 101325.000 9.031445e+05 0.022 -0.126 - 6.900e-04 1514.004 101325.000 9.026132e+05 0.025 -0.134 - 6.950e-04 1516.006 101325.000 9.019888e+05 0.028 -0.140 - 7.000e-04 1518.351 101325.000 9.012572e+05 0.031 -0.145 - 7.050e-04 1521.083 101325.000 9.004048e+05 0.035 -0.149 - 7.100e-04 1524.239 101325.000 8.994202e+05 0.040 -0.150 - 7.150e-04 1527.845 101325.001 8.982952e+05 0.045 -0.150 - 7.200e-04 1531.914 101325.001 8.970259e+05 0.051 -0.149 - 7.250e-04 1536.446 101325.001 8.956129e+05 0.058 -0.147 - 7.300e-04 1541.427 101325.001 8.940605e+05 0.067 -0.146 - 7.350e-04 1546.838 101325.001 8.923750e+05 0.078 -0.146 - 7.400e-04 1552.656 101325.001 8.905635e+05 0.091 -0.149 - 7.450e-04 1558.864 101325.001 8.886320e+05 0.108 -0.154 - 7.500e-04 1565.447 101325.001 8.865850e+05 0.129 -0.161 - 7.550e-04 1572.396 101325.001 8.844257e+05 0.154 -0.170 - 7.600e-04 1579.701 101325.001 8.821580e+05 0.184 -0.181 - 7.650e-04 1587.335 101325.001 8.797903e+05 0.217 -0.192 - 7.700e-04 1595.236 101325.001 8.773424e+05 0.253 -0.201 - 7.750e-04 1603.274 101325.001 8.748553e+05 0.288 -0.205 - 7.800e-04 1611.217 101325.001 8.724012e+05 0.315 -0.199 - 7.850e-04 1618.721 101325.001 8.700879e+05 0.326 -0.180 - 7.900e-04 1625.375 101325.001 8.680427e+05 0.314 -0.148 - 7.950e-04 1630.840 101325.001 8.663710e+05 0.278 -0.108 - 8.000e-04 1634.989 101325.000 8.651113e+05 0.225 -0.068 - 8.050e-04 1637.955 101325.000 8.642218e+05 0.167 -0.036 - 8.100e-04 1640.029 101325.000 8.636112e+05 0.117 -0.017 - 8.150e-04 1641.520 101325.000 8.631829e+05 0.080 -0.008 - 8.200e-04 1642.671 101325.000 8.628610e+05 0.055 -0.005 - 8.250e-04 1643.643 101325.000 8.625958e+05 0.040 -0.006 - 8.300e-04 1644.529 101325.000 8.623583e+05 0.031 -0.007 - 8.350e-04 1645.380 101325.000 8.621327e+05 0.026 -0.008 - 8.400e-04 1646.221 101325.000 8.619110e+05 0.022 -0.009 - 8.450e-04 1647.065 101325.000 8.616893e+05 0.020 -0.009 - 8.500e-04 1647.918 101325.000 8.614658e+05 0.019 -0.008 - 8.550e-04 1648.781 101325.000 8.612398e+05 0.017 -0.008 - 8.600e-04 1649.655 101325.000 8.610111e+05 0.016 -0.007 - 8.650e-04 1650.540 101325.000 8.607799e+05 0.015 -0.006 - 8.700e-04 1651.434 101325.000 8.605464e+05 0.014 -0.005 - 8.750e-04 1652.336 101325.000 8.603108e+05 0.013 -0.004 - 8.800e-04 1653.246 101325.000 8.600735e+05 0.012 -0.003 - 8.850e-04 1654.161 101325.000 8.598347e+05 0.011 -0.003 - 8.900e-04 1655.081 101325.000 8.595948e+05 0.010 -0.002 - 8.950e-04 1656.005 101325.000 8.593541e+05 0.009 -0.001 - 9.000e-04 1656.931 101325.000 8.591129e+05 0.008 -0.001 - 9.050e-04 1657.859 101325.000 8.588714e+05 0.008 -0.000 - 9.100e-04 1658.787 101325.000 8.586299e+05 0.007 0.001 - 9.150e-04 1659.714 101325.000 8.583887e+05 0.006 0.001 - 9.200e-04 1660.640 101325.000 8.581480e+05 0.005 0.002 - 9.250e-04 1661.563 101325.000 8.579080e+05 0.005 0.002 - 9.300e-04 1662.483 101325.000 8.576689e+05 0.004 0.002 - 9.350e-04 1663.399 101325.000 8.574310e+05 0.003 0.003 - 9.400e-04 1664.311 101325.000 8.571944e+05 0.003 0.003 - 9.450e-04 1665.217 101325.000 8.569593e+05 0.002 0.004 - 9.500e-04 1666.117 101325.000 8.567258e+05 0.002 0.004 - 9.550e-04 1667.010 101325.000 8.564941e+05 0.001 0.004 - 9.600e-04 1667.896 101325.000 8.562643e+05 0.001 0.005 - 9.650e-04 1668.775 101325.000 8.560366e+05 0.000 0.005 - 9.700e-04 1669.645 101325.000 8.558110e+05 -0.000 0.005 - 9.750e-04 1670.508 101325.000 8.555877e+05 -0.001 0.005 - 9.800e-04 1671.361 101325.000 8.553667e+05 -0.001 0.006 - 9.850e-04 1672.205 101325.000 8.551482e+05 -0.002 0.006 - 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1.710e-03 1719.945 101325.000 8.428652e+05 -0.008 0.001 - 1.715e-03 1720.035 101325.000 8.428421e+05 -0.008 0.001 - 1.720e-03 1720.125 101325.000 8.428193e+05 -0.008 0.001 - 1.725e-03 1720.213 101325.000 8.427967e+05 -0.008 0.001 - 1.730e-03 1720.300 101325.000 8.427744e+05 -0.008 0.001 - 1.735e-03 1720.385 101325.000 8.427524e+05 -0.008 0.001 - 1.740e-03 1720.470 101325.000 8.427306e+05 -0.008 0.001 - 1.745e-03 1720.554 101325.000 8.427091e+05 -0.008 0.001 - 1.750e-03 1720.637 101325.000 8.426879e+05 -0.008 0.001 - 1.755e-03 1720.719 101325.000 8.426669e+05 -0.008 0.001 - 1.760e-03 1720.800 101325.000 8.426461e+05 -0.008 0.001 - 1.765e-03 1720.880 101325.000 8.426256e+05 -0.008 0.001 - 1.770e-03 1720.959 101325.000 8.426053e+05 -0.008 0.001 - 1.775e-03 1721.037 101325.000 8.425853e+05 -0.008 0.001 - 1.780e-03 1721.114 101325.000 8.425655e+05 -0.008 0.001 - 1.785e-03 1721.191 101325.000 8.425460e+05 -0.008 0.001 - 1.790e-03 1721.266 101325.000 8.425266e+05 -0.008 0.001 - 1.795e-03 1721.341 101325.000 8.425075e+05 -0.008 0.000 - 1.800e-03 1721.414 101325.000 8.424886e+05 -0.008 0.000 - 1.805e-03 1721.487 101325.000 8.424699e+05 -0.008 0.000 - 1.810e-03 1721.559 101325.000 8.424514e+05 -0.008 0.000 - 1.815e-03 1721.630 101325.000 8.424332e+05 -0.008 0.000 - 1.820e-03 1721.701 101325.000 8.424151e+05 -0.008 0.000 - 1.825e-03 1721.770 101325.000 8.423972e+05 -0.008 0.000 - 1.830e-03 1721.839 101325.000 8.423796e+05 -0.008 0.000 - 1.835e-03 1721.907 101325.000 8.423621e+05 -0.008 0.000 - 1.840e-03 1721.975 101325.000 8.423449e+05 -0.008 0.000 - 1.845e-03 1722.041 101325.000 8.423278e+05 -0.008 0.000 - 1.850e-03 1722.107 101325.000 8.423109e+05 -0.008 0.000 - 1.855e-03 1722.172 101325.000 8.422942e+05 -0.008 0.000 - 1.860e-03 1722.237 101325.000 8.422777e+05 -0.007 -0.000 - 1.865e-03 1722.300 101325.000 8.422613e+05 -0.007 -0.000 - 1.870e-03 1722.363 101325.000 8.422452e+05 -0.007 -0.000 - 1.875e-03 1722.426 101325.000 8.422292e+05 -0.007 -0.000 - 1.880e-03 1722.487 101325.000 8.422133e+05 -0.007 -0.000 - 1.885e-03 1722.549 101325.000 8.421977e+05 -0.007 -0.000 - 1.890e-03 1722.609 101325.000 8.421822e+05 -0.007 -0.000 - 1.895e-03 1722.669 101325.000 8.421669e+05 -0.007 -0.000 - 1.900e-03 1722.728 101325.000 8.421517e+05 -0.007 -0.000 - 1.905e-03 1722.786 101325.000 8.421367e+05 -0.007 -0.000 - 1.910e-03 1722.844 101325.000 8.421219e+05 -0.007 -0.000 - 1.915e-03 1722.901 101325.000 8.421072e+05 -0.007 -0.000 - 1.920e-03 1722.958 101325.000 8.420927e+05 -0.007 -0.000 - 1.925e-03 1723.014 101325.000 8.420783e+05 -0.007 -0.000 - 1.930e-03 1723.069 101325.000 8.420641e+05 -0.007 -0.001 - 1.935e-03 1723.124 101325.000 8.420500e+05 -0.007 -0.001 - 1.940e-03 1723.179 101325.000 8.420361e+05 -0.007 -0.001 - 1.945e-03 1723.232 101325.000 8.420223e+05 -0.007 -0.001 - 1.950e-03 1723.286 101325.000 8.420086e+05 -0.007 -0.001 - 1.955e-03 1723.338 101325.000 8.419951e+05 -0.007 -0.001 - 1.960e-03 1723.391 101325.000 8.419817e+05 -0.007 -0.001 - 1.965e-03 1723.442 101325.000 8.419685e+05 -0.007 -0.001 - 1.970e-03 1723.493 101325.000 8.419554e+05 -0.007 -0.001 - 1.975e-03 1723.544 101325.000 8.419424e+05 -0.007 -0.001 - 1.980e-03 1723.594 101325.000 8.419295e+05 -0.007 -0.001 - 1.985e-03 1723.644 101325.000 8.419168e+05 -0.007 -0.001 - 1.990e-03 1723.693 101325.000 8.419042e+05 -0.007 -0.001 - 1.995e-03 1723.741 101325.000 8.418917e+05 -0.007 -0.001 - 2.000e-03 1723.789 101325.000 8.418794e+05 -0.007 -0.001 -To view a plot of these results, run this script with the option -plot diff --git a/samples/python/reactors/sensitivity_sim/runtest b/samples/python/reactors/sensitivity_sim/runtest deleted file mode 100755 index d7d614ef2..000000000 --- a/samples/python/reactors/sensitivity_sim/runtest +++ /dev/null @@ -1,43 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=sensitivity1.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" -fi - diff --git a/samples/python/reactors/sensitivity_sim/sensitivity1.py b/samples/python/reactors/sensitivity_sim/sensitivity1.py deleted file mode 100644 index 0bf7ff8d1..000000000 --- a/samples/python/reactors/sensitivity_sim/sensitivity1.py +++ /dev/null @@ -1,96 +0,0 @@ -""" - - Constant-pressure, adiabatic kinetics simulation with sensitivity analysis - -""" -import sys - -from Cantera import * -from Cantera.Reactor import * -from Cantera.Func import * - -gri3 = GRI30() -temp = 1500.0 -pres = OneAtm - -gri3.set(T = temp, P = pres, X = 'CH4:0.1, O2:2, N2:7.52') -r = Reactor(gri3) - -air = Air() -air.set(T = temp, P = pres) -env = Reservoir(air) - -# Define a wall between the reactor and the environment, and -# make it flexible, so that the pressure in the reactor is held -# at the environment pressure. -w = Wall(r,env) -w.set(K = 1.0e6) # set expansion parameter. dV/dt = KA(P_1 - P_2) -w.set(A = 1.0) - -# enable sensitivity with respect to the rates of the first 10 -# reactions (reactions 0 through 9) -r.addSensitivityReaction(reactions = range(10)) - -sim = ReactorNet([r]) - -# set the tolerances for the solution and for the sensitivity -# coefficients -sim.setTolerances(rtol = 1.0e-6, atol = 1.0e-15, - rtolsens = 1.0e-5, atolsens = 1.0e-5) -time = 0.0 -np = 400 -tim = zeros(np,'d') -data = zeros([np,6],'d') - -for n in range(np): - time += 5.0e-6 - sim.advance(time) - tim[n] = time - data[n,0] = r.temperature() - data[n,1] = r.moleFraction('OH') - data[n,2] = r.moleFraction('H') - data[n,3] = r.moleFraction('CH4') - - # sensitivity of OH to reaction 2 - data[n,4] = sim.sensitivity('OH',2) - - # sensitivity of OH to reaction 3 - data[n,5] = sim.sensitivity('OH',3) - - print '%10.3e %10.3f %10.3f %14.6e %10.3f %10.3f' % (sim.time(), r.temperature(), - r.pressure(), r.intEnergy_mass(), data[n,4], data[n,5]) - - -# plot the results if matplotlib is installed. -# see http://matplotlib.sourceforge.net to get it -args = sys.argv -if len(args) > 1 and args[1] == '-plot': - try: - from matplotlib.pylab import * - clf - subplot(2,2,1) - plot(tim,data[:,0]) - xlabel('Time (s)'); - ylabel('Temperature (K)'); - subplot(2,2,2) - plot(tim,data[:,1]) - xlabel('Time (s)'); - ylabel('OH Mole Fraction'); - subplot(2,2,3) - plot(tim,data[:,2]); - xlabel('Time (s)'); - ylabel('H Mole Fraction'); - subplot(2,2,4) - plot(tim,data[:,3]); - xlabel('Time (s)'); - ylabel('H2 Mole Fraction'); - figure(2) - plot(tim,data[:,4],'-',tim,data[:,5],'-g') - legend([r.sensParamName(2),r.sensParamName(3)],'best') - xlabel('Time (s)'); - ylabel('OH Sensitivity'); - show() - except: - print 'could not make plots' -else: - print """To view a plot of these results, run this script with the option -plot""" diff --git a/samples/python/reactors/surf_pfr_sim/cleanup b/samples/python/reactors/surf_pfr_sim/cleanup deleted file mode 100755 index 7ee93fd69..000000000 --- a/samples/python/reactors/surf_pfr_sim/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - combustor.csv output_0.txt diff* diff --git a/samples/python/reactors/surf_pfr_sim/output_blessed_0.txt b/samples/python/reactors/surf_pfr_sim/output_blessed_0.txt deleted file mode 100644 index adb211555..000000000 --- a/samples/python/reactors/surf_pfr_sim/output_blessed_0.txt +++ /dev/null @@ -1,1608 +0,0 @@ - Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 -Not adding reactor (none), since type = 1 -Adding reactor (none) -Not adding reactor (none), since type = 1 -Initializing reactor network. -Reactor 0: 20 variables. - 0 sensitivity params. -Number of equations: 20 -Maximum time step: 0.01 diff --git a/samples/python/reactors/surf_pfr_sim/runtest b/samples/python/reactors/surf_pfr_sim/runtest deleted file mode 100755 index 5829fea1d..000000000 --- a/samples/python/reactors/surf_pfr_sim/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt surf_pfr_output.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=surf_pfr.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-20 surf_pfr_blessed_0.csv surf_pfr_output.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "1" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/reactors/surf_pfr_sim/surf_pfr.py b/samples/python/reactors/surf_pfr_sim/surf_pfr.py deleted file mode 100644 index eeb6bade9..000000000 --- a/samples/python/reactors/surf_pfr_sim/surf_pfr.py +++ /dev/null @@ -1,181 +0,0 @@ -# This example solves a plug flow reactor problem, where the chemistry -# is surface chemistry. The specific problem simulated is the partial -# oxidation of methane over a platinum catalyst in a packed bed -# reactor. - -from Cantera import * -from Cantera.Reactor import * -from Cantera import rxnpath -import math -import sys - - -####################################################################### - -# unit conversion factors to SI - -cm = 0.01 -minute = 60.0 - - - -####################################################################### -# -# Input Parameters -# -####################################################################### - -tc = 800.0 # Temperature in Celsius - -length = 0.3 * cm # Catalyst bed length -area = 1.0 * cm * cm # Catalyst bed area -cat_area_per_vol = 1000.0 / cm # Catalyst particle surface area - # per unit volume -velocity = 40.0 * cm / minute # gas velocity -porosity = 0.3 # Catalyst bed porosity - -# input file containing the surface reaction mechanism -cti_file = 'methane_pox_on_pt.cti' - -# The PFR will be simulated by a chain of 'NReactors' stirred -# reactors. -NReactors = 201 -# -# Decreased the time step by a factor of 100 to help convergence -# 12/28/2009 HKM -# -# dt = 1.0 -dt = 0.01 - -##################################################################### - - -t = tc + 273.15 # convert to Kelvin - -# import the gas model -gas = importPhase(cti_file,'gas') - -# set the initial conditions -gas.set(T = t, P = OneAtm, X = 'CH4:1, O2:1.5, AR:0.1') -rho0 = gas.density() -nsp = gas.nSpecies() -g_names = gas.speciesNames() - -# import the surface model -surf = importInterface(cti_file,'Pt_surf', [gas]) -surf.setTemperature(t) -s_names = surf.speciesNames() -nsurf = surf.nSpecies() - -rlen = length/(NReactors-1) -rvol = area * rlen * porosity - -names = gas.speciesNames() - -f = open('surf_pfr_output.csv','w') -writeCSV(f, ['Distance (mm)', 'T (C)', 'P (atm)'] + g_names + s_names) - -# catalyst area in one reactor -cat_area = cat_area_per_vol*rvol - -mass_flow_rate = velocity * rho0 * area - -# The plug flow reactor is represented by a linear chain of -# zero-dimensional reactors. The gas at the inlet to the first one has -# the specified inlet composition, and for all others the inlet -# composition is fixed at the composition of the reactor immediately -# upstream. Since in a PFR model there is no diffusion, the upstream -# reactors are not affected by any downstream reactors, and therefore -# the problem may be solved by simply marching from the first to last -# reactor, integrating each one to steady state. - -for n in range(NReactors): - - # create a new reactor - r = Reactor(contents = gas, energy = 'off', volume = rvol) - - # create a reservoir to represent the reactor immediately - # upstream. Note that the gas object is set already to the - # state of the upstream reactor - upstream = Reservoir(gas, name = 'upstream') - - # create a reservoir for the reactor to exhaust into. The - # composition of this reservoir is irrelevant. - downstream = Reservoir(gas, name = 'downstream') - - # use a 'Wall' object to implement the reacting surface in the - # reactor. Since walls have to be installed between two - # reactors/reserviors, we'll install it between the upstream - # reservoir and the reactor. The area is set to the desired - # catalyst area in the reactor, and surface reactions are - # included only on the side facing the reactor. - w = Wall(left = upstream, right = r, A = cat_area, kinetics = [None, surf]) - # We need a valve between the reactor and the downstream reservoir. - # This will determine the pressure in the reactor. Set Kv large - # enough that the pressure difference is very small. - v = Valve(upstream = r, downstream = downstream, Kv = 3.0e-6) - - # The mass flow rate into the reactor will be fixed by using a - # MassFlowController object. - m = MassFlowController(upstream = upstream, - downstream = r, mdot = mass_flow_rate) - - sim = ReactorNet([upstream, r, downstream]) - - # set relative and absolute tolerances on the simulation - sim.setTolerances(rtol = 1.0e-4, atol = 1.0e-11) - - time = 0 - while 1 > 0: - time = time + dt - sim.advance(time) - - # check whether surface coverages are in steady - # state. This will be the case if the creation and - # destruction rates for a surface (but not gas) species - # are equal. - alldone = 1 - - # Note: netProduction = creation - destruction. By - # supplying the surface object as an argument, only the - # values for the surface species are returned by these - # methods - sdot = surf.netProductionRates(surf) - cdot = surf.creationRates(surf) - ddot = surf.destructionRates(surf) - for ks in range(nsurf): - ratio = sdot[ks]/(cdot[ks] + ddot[ks]) - if ratio < 0.0: ratio = -ratio - if ratio > 1.0e-9 or time < 10*dt: - alldone = 0 - - if alldone: break - - # set the gas object state to that of this reactor, in - # preparation for the simulation of the next reactor - # downstream, where this object will set the inlet conditions - gas = r.contents() - - dist = n*rlen * 1.0e3 # distance in mm - - # write the gas mole fractions and surface coverages - # vs. distance - writeCSV(f, [dist, r.temperature() - 273.15, - r.pressure()/OneAtm] + list(gas.moleFractions()) - + list(surf.coverages())) - -f.close() - -# make a reaction path diagram tracing carbon. This diagram will show -# the pathways by the carbon entering the bed in methane is convered -# into CO and CO2. The diagram will be specifically for the exit of -# the bed; if the pathways are desired at some interior point, then -# put this statement inside the above loop. -# -# To process this diagram, give the command on the command line -# after running this script: -# dot -Tps < carbon_pathways.dot > carbon_pathways.ps -# This will generate the diagram in Postscript. - -element = 'C' -rxnpath.write(surf, element, 'carbon_pathways.dot') diff --git a/samples/python/reactors/surf_pfr_sim/surf_pfr_blessed_0.csv b/samples/python/reactors/surf_pfr_sim/surf_pfr_blessed_0.csv deleted file mode 100644 index b23e32398..000000000 --- a/samples/python/reactors/surf_pfr_sim/surf_pfr_blessed_0.csv +++ /dev/null @@ -1,202 +0,0 @@ -Distance (mm), T (C), P (atm), H2, O2, H2O, CH4, CO, CO2, AR, PT(S), H(S), H2O(S), OH(S), CO(S), CO2(S), CH3(S), CH2(S), CH(S), C(S), O(S), -0.0, 800.00000000000011, 1.0000006517128226, 0.000710157747537, 0.00205212749813, 0.576478276218, 0.0939143635022, 0.0102452237222, 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4.64492511413e-09, diff --git a/samples/python/run_examples.py b/samples/python/run_examples.py deleted file mode 100644 index 687cbcf9b..000000000 --- a/samples/python/run_examples.py +++ /dev/null @@ -1,47 +0,0 @@ -import os -from os.path import walk -pycmd = os.getenv("PYTHON_CMD") -if not pycmd: - pycmd = "python" - -def run_example(dir, file): - print "******************************************" - print " Example "+file+" ("+dir+")" - print "******************************************" - r = os.system("cd "+dir+"; "+pycmd+" "+file) - if r <> 0: - print "error!" - -def run_examples(a, dir, files): - for f in files: - base, ext = os.path.splitext(f) - print base, " <> ",ext - if dir <> "." and ext == ".py": - run_example(dir, f) - -walk(".",run_examples,None) - -## run_example("equilibrium","adiabatic.py") -## run_example("equilibrium","multiphase_plasma.py") -## run_example("equilibrium","plotting.py") -## run_example("equilibrium","simple.py") -## run_example("equilibrium","stoich.py") -## run_example("flames","adiabatic_flame.py") -## run_example("flames","flame1.py") -## run_example("flames","flame2.py") -## run_example("flames","free_h2_air.py") -## run_example("flames","npflame1.py") -## run_example("flames","stflame1.py") -## run_example("gasdynamics","isentropic.py") -## run_example("kinetics","ratecoeffs.py") -## run_example("liquid_vapor","critProperties.py") -## run_example("liquid_vapor","rankine.py") -## run_example("misc","rxnpath1.py") -## run_example("reactors","function1.py") -## run_example("reactors","mix1.py") -## run_example("reactors","mix2.py") -## run_example("reactors","reactor1.py") -## run_example("reactors","reactor2.py") -## run_example("surface_chemistry","catcomb.py") -## run_example("surface_chemistry","diamond.py") -## run_example("transport","dustygas.py") diff --git a/samples/python/surface_chemistry/catcomb_stagflow/catcomb.py b/samples/python/surface_chemistry/catcomb_stagflow/catcomb.py deleted file mode 100644 index 948618e6e..000000000 --- a/samples/python/surface_chemistry/catcomb_stagflow/catcomb.py +++ /dev/null @@ -1,181 +0,0 @@ -# CATCOMB -- Catalytic combustion of methane on platinum. -# -# This script solves a catalytic combustion problem. A stagnation flow -# is set up, with a gas inlet 10 cm from a platinum surface at 900 -# K. The lean, premixed methane/air mixture enters at ~ 6 cm/s (0.06 -# kg/m2/s), and burns catalytically on the platinum surface. Gas-phase -# chemistry is included too, and has some effect very near the -# surface. -# -# The catalytic combustion mechanism is from Deutschman et al., 26th -# Symp. (Intl.) on Combustion,1996 pp. 1747-1754 -# -# - -from Cantera import * -from Cantera.OneD import * -#from Cantera.OneD.StagnationFlow import StagnationFlow -import math - -############################################################### -# -# Parameter values are collected here to make it easier to modify -# them - -p = OneAtm # pressure -tinlet = 300.0 # inlet temperature -tsurf = 900.0 # surface temperature -mdot = 0.06 # kg/m^2/s - -transport = 'Mix' # transport model - - -# We will solve first for a hydrogen/air case to -# use as the initial estimate for the methane/air case - -# composition of the inlet premixed gas for the hydrogen/air case -comp1 = 'H2:0.05, O2:0.21, N2:0.78, AR:0.01' - -# composition of the inlet premixed gas for the methane/air case -comp2 = 'CH4:0.095, O2:0.21, N2:0.78, AR:0.01' - -# the initial grid, in meters. The inlet/surface separation is 10 cm. -initial_grid = [0.0, 0.02, 0.04, 0.06, 0.08, 0.1] # m - - -# numerical parameters -tol_ss = [1.0e-5, 1.0e-9] # [rtol, atol] for steady-state problem -tol_ts = [1.0e-4, 1.0e-9] # [rtol, atol] for time stepping - -loglevel = 1 # amount of diagnostic output - # (0 to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, -# and transport properties -# -# The gas phase will be taken from the definition of phase 'gas' in -# input file 'ptcombust.cti,' which is a stripped-down version of -# GRI-Mech 3.0. -gas = importPhase('ptcombust.cti','gas') -gas.set(T = tinlet, P = p, X = comp1) - - -################ create the interface object ################## -# -# This object will be used to evaluate all surface chemical production -# rates. It will be created from the interface definition 'Pt_surf' -# in input file 'ptcombust.cti,' which implements the reaction -# mechanism of Deutschmann et al., 1995 for catalytic combustion on -# platinum. -# -surf_phase = importInterface('ptcombust.cti','Pt_surf', [gas]) -surf_phase.setTemperature(tsurf) - - -# integrate the coverage equations in time for 1 s, holding the gas -# composition fixed to generate a good starting estimate for the -# coverages. -surf_phase.advanceCoverages(1.0) - -# create the object that simulates the stagnation flow, and specify an -# initial grid -sim = StagnationFlow(gas = gas, surfchem = surf_phase, - grid = initial_grid) - -# Objects of class StagnationFlow have members that represent the gas inlet ('inlet') and the surface ('surface'). Set some parameters of these objects. -sim.inlet.set(mdot = mdot, T = tinlet, X = comp1) -sim.surface.set(T = tsurf) - -# Set error tolerances -sim.set(tol = tol_ss, tol_time = tol_ts) - -# Method 'init' must be called before beginning a simulation -sim.init() - -# Show the initial solution estimate -sim.showSolution() - - - -# Solving problems with stiff chemistry coulpled to flow can require -# a sequential approach where solutions are first obtained for -# simpler problems and used as the initial guess for more difficult -# problems. - -# start with the energy equation on (default is 'off') -sim.set(energy = 'on') - -# disable the surface coverage equations, and turn off all gas and -# surface chemistry. -sim.surface.setCoverageEqs('off') -surf_phase.setMultiplier(0.0); -gas.setMultiplier(0.0); - -# solve the problem, refining the grid if needed, to determine the -# non-reacting velocity and temperature distributions -sim.solve(loglevel, refine_grid) - -# now turn on the surface coverage equations, and turn the -# chemistry on slowly -sim.surface.setCoverageEqs('on') -for iter in range(6): - mult = math.pow(10.0,(iter - 5)); - surf_phase.setMultiplier(mult); - gas.setMultiplier(mult); - print 'Multiplier = ',mult - sim.solve(loglevel, refine_grid); - -# At this point, we should have the solution for the hydrogen/air -# problem. -sim.showSolution() - -# Now switch the inlet to the methane/air composition. -sim.inlet.set(X = comp2) - -# set more stringent grid refinement criteria -sim.setRefineCriteria(100.0, 0.15, 0.2, 0.0) - -# solve the problem for the final time -sim.solve(loglevel, refine_grid) - -# show the solution -sim.showSolution() - -# save the solution in XML format. The 'restore' method can be used to restart -# a simulation from a solution stored in this form. -sim.save("catcomb.xml", "soln1") - -# save selected solution components in a CSV file for plotting in -# Excel or MATLAB. - -# These methods return arrays containing the values at all grid points -z = sim.flow.grid() -T = sim.T() -u = sim.u() -V = sim.V() - -f = open('catcomb.csv','w') -writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3'] - + list(gas.speciesNames())) -for n in range(sim.flow.nPoints()): - sim.setGasState(n) - writeCSV(f, [z[n], u[n], V[n], T[n], gas.density()] - +list(gas.moleFractions())) - -# write the surface coverages to the CSV file -cov = sim.coverages() -names = surf_phase.speciesNames() -for n in range(len(names)): - writeCSV(f, [names[n], cov[n]]) - -f.close() - -print 'solution saved to catcomb.csv' - -# show some statistics -sim.showStats() diff --git a/samples/python/surface_chemistry/catcomb_stagflow/catcomb_blessed_0.csv b/samples/python/surface_chemistry/catcomb_stagflow/catcomb_blessed_0.csv deleted file mode 100644 index ce7faeecb..000000000 --- a/samples/python/surface_chemistry/catcomb_stagflow/catcomb_blessed_0.csv +++ /dev/null @@ -1,44 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), rho (kg/m3, H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, AR, N2, -0.0, 0.0530387257619, 2.98152281198e-23, 300.0, 1.1312488966910108, 3.62613280591e-17, -4.2561577316e-19, 2.677718965e-20, 0.191780821918, 2.435367489e-19, 5.55888784094e-14, 1.85630161901e-21, 7.76149742328e-21, 1.22502602481e-18, -7.01598868724e-37, 4.34370722606e-19, 4.77123444485e-34, 2.39837779929e-19, 0.0867579908675, 5.81878336508e-20, 5.73031974781e-16, 7.54235657024e-28, 4.12284462804e-20, 4.62230198153e-43, 1.14938473203e-33, 1.3735382175e-21, -2.25847019169e-19, 2.28913971235e-21, 4.88763612411e-19, 5.86813316051e-22, 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3.45759728869e-15, 7.51797757792e-08, 3.18226348811e-11, 7.57624851994e-06, 8.37297683645e-20, 1.19315501796e-16, 2.11068293465e-17, 0.00915714613983, 0.714168656855, -PT(S), 0.125391596805, -H(S), 2.6811761763e-07, -H2O(S), 3.13445222965e-05, -OH(S), 0.00758220560432, -CO(S), 3.84709869466e-05, -CO2(S), 4.16444467006e-10, -CH3(S), 3.10235406008e-09, -CH2(S)s, 3.10235406008e-09, -CH(S), 3.10235406008e-09, -C(S), 1.36759303088e-07, -O(S), 0.866955967481, diff --git a/samples/python/surface_chemistry/catcomb_stagflow/cleanup b/samples/python/surface_chemistry/catcomb_stagflow/cleanup deleted file mode 100755 index 40e1dbd9e..000000000 --- a/samples/python/surface_chemistry/catcomb_stagflow/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - catcomb.csv output_0.txt diff* diff --git a/samples/python/surface_chemistry/catcomb_stagflow/output_blessed_0.txt b/samples/python/surface_chemistry/catcomb_stagflow/output_blessed_0.txt deleted file mode 100644 index 917ccdfbb..000000000 --- a/samples/python/surface_chemistry/catcomb_stagflow/output_blessed_0.txt +++ /dev/null @@ -1,755 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 300 K - Mass Fractions: - H2 0.003467 - O2 0.2312 - AR 0.01374 - N2 0.7516 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flow <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0.05335 0 300 0 0.003467 - 0.02 0.04268 0 420 0 0.003467 - 0.04 0.03201 0 540 0 0.003467 - 0.06 0.02134 0 660 0 0.003467 - 0.08 0.01067 0 780 0 0.003467 - 0.1 0 0 900 0 0.003467 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0.2312 0 0 - 0.02 0 0 0.2312 0 0 - 0.04 0 0 0.2312 0 0 - 0.06 0 0 0.2312 0 0 - 0.08 0 0 0.2312 0 0 - 0.1 0 0 0.2312 0 0 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.06 0 0 0 0 0 - 0.08 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.06 0 0 0 0 0 - 0.08 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.06 0 0 0 0 0 - 0.08 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.02 0 0 0 0 0 - 0.04 0 0 0 0 0 - 0.06 0 0 0 0 0 - 0.08 0 0 0 0 0 - 0.1 0 0 0 0 0 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH AR -------------------------------------------------------------------------------- - 0 0 0 0 0 0.01374 - 0.02 0 0 0 0 0.01374 - 0.04 0 0 0 0 0.01374 - 0.06 0 0 0 0 0.01374 - 0.08 0 0 0 0 0.01374 - 0.1 0 0 0 0 0.01374 - -------------------------------------------------------------------------------- - z N2 -------------------------------------------------------------------------------- - 0 0.7516 - 0.02 0.7516 - 0.04 0.7516 - 0.06 0.7516 - 0.08 0.7516 - 0.1 0.7516 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> surface <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Temperature: 900 K - Coverages: - PT(S) 0.4879 - H(S) 2.325e-06 - H2O(S) 2.754e-05 - OH(S) 0.01437 - CO(S) -2.155e-41 - CO2(S) 1.732e-47 - CH3(S) 3.43e-95 - CH2(S)s 9.212e-94 - CH(S) 2.876e-94 - C(S) -7.83e-51 - O(S) 0.4977 - -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [6] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 4 - to resolve T V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [7] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 5 - to resolve V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flow -Multiplier = 1e-05 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flow -Multiplier = 0.0001 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flow -Multiplier = 0.001 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flow -Multiplier = 0.01 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flow -Multiplier = 0.1 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flow -Multiplier = 1.0 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -no new points needed in flow - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 300 K - Mass Fractions: - H2 0.003467 - O2 0.2312 - AR 0.01374 - N2 0.7516 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flow <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0.05335 -2.486e-22 300 -0.4153 0.003467 - 0.02 0.05058 0.1384 300 -0.4153 0.003466 - 0.04 0.04228 0.2769 300.1 -0.4153 0.003451 - 0.06 0.0288 0.4168 303.9 -0.4153 0.003273 - 0.08 0.01393 0.5862 383.9 -0.4153 0.002125 - 0.09 0.006484 0.6212 604 -0.4153 0.001094 - 0.095 0.002117 0.4235 755.4 -0.4153 0.0005369 - 0.1 0 0 900 -0.4153 1.703e-05 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 -4.851e-22 9.858e-21 0.2312 -1.455e-24 7.281e-09 - 0.02 -1.367e-28 3.289e-22 0.2312 4.812e-25 3.372e-07 - 0.04 7.19e-28 4.034e-21 0.2311 5.365e-24 1.483e-05 - 0.06 6.572e-26 5.247e-19 0.2308 1.725e-22 0.0005425 - 0.08 6.217e-23 1.877e-17 0.2222 4.752e-20 0.01079 - 0.09 8.526e-18 1.228e-15 0.2016 2.278e-16 0.03169 - 0.095 1.917e-14 6.659e-13 0.1866 2.617e-12 0.04559 - 0.1 3.472e-17 1.244e-15 0.1717 1.92e-08 0.05885 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 5.854e-15 5.646e-15 -4.461e-21 -2.125e-21 -1.344e-23 - 0.02 2.971e-13 2.885e-13 -6.49e-29 -9.646e-30 -5.376e-30 - 0.04 1.303e-11 1.467e-11 -7.922e-37 7.971e-38 -1.353e-36 - 0.06 4.688e-10 6.2e-10 -6.739e-45 8.039e-46 6.664e-39 - 0.08 9.592e-09 1.439e-08 -1.811e-41 -5.115e-45 2.386e-35 - 0.09 4.42e-08 4.136e-08 2.326e-35 -5.738e-36 7.142e-33 - 0.095 8.464e-08 5.375e-08 9.036e-28 -4.385e-28 -9.274e-28 - 0.1 8.487e-08 5.39e-08 1.404e-20 -1.519e-20 -7.853e-28 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 -7.866e-40 -1.265e-22 3.502e-24 -7.151e-22 -3.884e-25 - 0.02 -2.217e-37 9.045e-21 1.646e-22 -3.602e-20 -2.578e-23 - 0.04 -2.323e-40 2.792e-20 7.396e-22 -3.602e-20 -5.169e-23 - 0.06 -5.968e-40 3.213e-20 1.596e-21 -3.623e-20 -1.402e-21 - 0.08 -5.219e-38 4.148e-21 -9.869e-21 -4.075e-20 -3.957e-20 - 0.09 -1.005e-37 8.104e-23 -5.11e-20 -5.21e-20 -1.536e-19 - 0.095 -5.316e-31 -9.281e-24 -8.322e-20 -6.074e-20 -2.462e-19 - 0.1 -4.837e-31 -9.077e-24 -1.145e-19 -2.092e-29 -3.356e-19 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 -1.051e-29 1.529e-25 3.226e-42 1.026e-29 5.35e-27 - 0.02 -6.983e-28 1.019e-23 -3.713e-44 6.927e-28 3.655e-25 - 0.04 -2.968e-35 9.525e-22 -1.561e-43 1.039e-25 2.09e-23 - 0.06 2.281e-36 2.918e-20 -9.526e-41 4.281e-24 7.084e-22 - 0.08 3.382e-33 1.331e-19 2.981e-37 5.227e-24 6.263e-21 - 0.09 4.349e-30 2.124e-19 4.785e-32 6.651e-26 6.559e-21 - 0.095 -1.351e-26 2.732e-19 -5.022e-27 -4.417e-28 6.536e-21 - 0.1 -1.014e-26 3.599e-19 -2.678e-20 -1.037e-27 6.558e-21 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 -9.17e-21 -1.308e-23 -1.935e-27 -2.51e-27 -2.701e-34 - 0.02 -8.165e-29 -3.481e-23 -4.23e-34 -1.635e-25 -1.895e-32 - 0.04 -4.405e-37 -3.49e-23 -8.494e-40 -1.013e-23 -3.453e-32 - 0.06 -3.812e-45 -3.925e-23 1.266e-40 -5.264e-22 -2.758e-32 - 0.08 -1.839e-43 -1.993e-22 2.066e-36 -1.637e-20 -2.121e-31 - 0.09 -1.273e-34 -8.15e-22 4.589e-32 -6.849e-20 9.695e-30 - 0.095 -4.245e-27 -1.345e-21 2.207e-28 -1.117e-19 -1.672e-24 - 0.1 -3.676e-20 -8.488e-22 2.215e-28 -1.129e-19 -4.688e-20 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH AR -------------------------------------------------------------------------------- - 0 -1.346e-22 2.308e-41 3.487e-30 3.499e-34 0.01374 - 0.02 -9.522e-21 -1.346e-42 4.376e-30 2.717e-32 0.01374 - 0.04 -2.955e-20 3.434e-41 2.89e-29 2.003e-30 0.01374 - 0.06 -4.977e-20 1.435e-37 1.169e-27 1.225e-28 0.01374 - 0.08 -6.984e-20 2.469e-34 3.927e-26 4.101e-27 0.01373 - 0.09 -6.985e-20 1.004e-31 1.876e-25 1.759e-26 0.01375 - 0.095 -6.982e-20 1.874e-29 3.143e-25 2.91e-26 0.01378 - 0.1 -7.001e-20 1.902e-29 3.005e-25 2.926e-26 0.01382 - -------------------------------------------------------------------------------- - z N2 -------------------------------------------------------------------------------- - 0 0.7516 - 0.02 0.7516 - 0.04 0.7516 - 0.06 0.7517 - 0.08 0.7512 - 0.09 0.7519 - 0.095 0.7535 - 0.1 0.7556 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> surface <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Temperature: 900 K - Coverages: - PT(S) 0.08838 - H(S) 1.359e-07 - H2O(S) 1.691e-05 - OH(S) 0.005694 - CO(S) -1.057e-22 - CO2(S) -1.317e-27 - CH3(S) 1.476e-26 - CH2(S)s 1.476e-26 - CH(S) 1.476e-26 - C(S) 4.108e-25 - O(S) 0.9059 - -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [8] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 0 1 2 3 4 5 6 - to resolve C C2H6 CH2O CH3 CH4 CO CO2 H2O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [15] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 6 7 8 9 10 11 12 13 - to resolve C2H6 CH2O CH3 CH4 CO CO2 H2O O2 OH T V u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [23] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 19 20 21 - to resolve CH3 CO OH V -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [26] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 24 - to resolve OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [27] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 25 - to resolve OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [28] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 23 26 - to resolve CH3 OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [30] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 28 - to resolve OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [31] point grid(s). - -############################################################################## -Refining grid in flow. - New points inserted after grid points 25 - to resolve CH3 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [32] point grid(s). - -no new points needed in flow - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> inlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 300 K - Mass Fractions: - O2 0.2204 - CH4 0.04998 - AR 0.0131 - N2 0.7166 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flow <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0.05304 2.982e-23 300 -0.3895 2.625e-18 - 0.01 0.05239 0.06491 300 -0.3895 6.28e-17 - 0.02 0.05044 0.1298 300 -0.3895 5.267e-16 - 0.03 0.0472 0.1947 300 -0.3895 3.987e-15 - 0.04 0.04265 0.2596 300 -0.3895 2.836e-14 - 0.05 0.03681 0.3246 300 -0.3895 1.859e-13 - 0.06 0.02967 0.3895 300 -0.3895 1.086e-12 - 0.065 0.02563 0.422 300.1 -0.3895 2.818e-12 - 0.07 0.0213 0.4547 300.8 -0.3895 7.381e-12 - 0.075 0.01684 0.4889 304.9 -0.3895 1.802e-11 - 0.08 0.01262 0.5286 323.1 -0.3895 3.878e-11 - 0.0825 0.0108 0.5519 348.2 -0.3895 5.379e-11 - 0.085 0.009214 0.575 393.7 -0.3895 7.105e-11 - 0.0875 0.00765 0.5876 461.9 -0.3895 8.912e-11 - 0.09 0.005881 0.5729 547.1 -0.3895 1.069e-10 - 0.09125 0.004906 0.5489 592.9 -0.3895 1.159e-10 - 0.0925 0.003906 0.512 639.5 -0.3895 1.245e-10 - 0.09375 0.002923 0.4613 686 -0.3895 1.329e-10 - 0.095 0.002003 0.3965 731.7 -0.3895 1.407e-10 - 0.09625 0.0012 0.3176 776.1 -0.3895 1.468e-10 - 0.09688 0.0008581 0.2729 797.8 -0.3895 1.478e-10 - 0.0975 0.0005648 0.2249 819 -0.3895 1.462e-10 - 0.09813 0.0003264 0.1735 839.9 -0.3895 1.397e-10 - 0.09875 0.0001489 0.1188 860.3 -0.3895 1.242e-10 - 0.09906 8.478e-05 0.09028 870.4 -0.3895 1.1e-10 - 0.09938 3.815e-05 0.06096 880.3 -0.3895 8.976e-11 - 0.09953 2.159e-05 0.04601 885.3 -0.3895 7.642e-11 - 0.09969 9.651e-06 0.03087 890.2 -0.3895 6.052e-11 - 0.09984 2.427e-06 0.01553 895.1 -0.3895 4.154e-11 - 0.09992 6.086e-07 0.007789 897.6 -0.3895 3.073e-11 - 0.09996 1.524e-07 0.0039 898.8 -0.3895 2.502e-11 - 0.1 0 0 900 -0.3895 1.914e-11 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 -1.54e-20 1.538e-20 0.2204 1.487e-19 3.596e-14 - 0.01 1.303e-27 2.656e-19 0.2204 2.453e-22 8.759e-13 - 0.02 9.271e-33 9.047e-20 0.2204 5.651e-23 2.109e-11 - 0.03 -3.884e-32 2.955e-20 0.2204 1.845e-23 4.905e-10 - 0.04 -7.897e-31 9.043e-21 0.2204 7.303e-24 1.072e-08 - 0.05 -1.586e-29 2.507e-21 0.2204 5.429e-22 2.13e-07 - 0.06 -2.216e-28 4.419e-22 0.2204 1.151e-19 3.694e-06 - 0.065 -5.905e-28 -2.715e-21 0.2203 2.328e-18 2.248e-05 - 0.07 1.584e-26 -1.645e-20 0.2202 5.002e-17 0.0001469 - 0.075 8.238e-25 2.662e-19 0.2193 7.891e-16 0.0008424 - 0.08 2.541e-23 5.223e-18 0.2151 7.458e-15 0.003854 - 0.0825 1.669e-22 1.137e-17 0.209 2.019e-14 0.007763 - 0.085 1.433e-21 1.314e-17 0.1978 4.363e-14 0.01428 - 0.0875 1.224e-19 1.088e-17 0.1811 7.778e-14 0.02317 - 0.09 1.638e-17 6.28e-17 0.1599 1.354e-13 0.03352 - 0.09125 1.336e-16 4.022e-16 0.148 2.011e-13 0.03912 - 0.0925 8.136e-16 2.384e-15 0.1356 3.288e-13 0.04474 - 0.09375 3.742e-15 1.198e-14 0.123 6.257e-13 0.0503 - 0.095 1.354e-14 5.051e-14 0.1106 1.409e-12 0.05573 - 0.09625 4.153e-14 1.853e-13 0.09838 3.654e-12 0.06101 - 0.09688 7.198e-14 3.514e-13 0.0923 6.276e-12 0.06361 - 0.0975 1.238e-13 6.592e-13 0.08632 1.105e-11 0.06617 - 0.09813 2.148e-13 1.242e-12 0.08042 2.009e-11 0.06868 - 0.09875 3.828e-13 2.389e-12 0.07463 3.806e-11 0.07114 - 0.09906 5.254e-13 3.399e-12 0.07175 5.406e-11 0.07236 - 0.09938 7.315e-13 4.902e-12 0.0689 7.808e-11 0.07357 - 0.09953 8.708e-13 6.032e-12 0.06747 9.492e-11 0.07418 - 0.09969 1.033e-12 8.305e-12 0.06606 1.178e-10 0.07478 - 0.09984 1.161e-12 2.036e-11 0.06465 2.037e-10 0.07537 - 0.09992 1.023e-12 6.399e-11 0.06394 1.014e-09 0.07567 - 0.09996 7.337e-13 1.286e-10 0.06359 4.172e-09 0.07582 - 0.1 9.826e-14 1.764e-11 0.06324 1.594e-08 0.07597 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 2.2e-21 9.48e-21 5.284e-19 -3.28e-37 2.188e-19 - 0.01 5.823e-20 2.526e-19 1.705e-26 -1.006e-45 1.441e-25 - 0.02 1.294e-18 1.869e-18 5.306e-34 9.978e-46 9.149e-32 - 0.03 4.386e-17 3.699e-17 1.551e-41 -8.918e-49 -1.04e-34 - 0.04 1.079e-15 8.593e-16 1.165e-44 -6.501e-45 -2.06e-33 - 0.05 2.374e-14 1.841e-14 6.501e-36 -2.815e-43 -3.308e-32 - 0.06 4.557e-13 3.438e-13 -4.848e-36 2.766e-41 1.836e-29 - 0.065 3.036e-12 2.226e-12 -5.164e-36 4.204e-40 1.162e-27 - 0.07 2.165e-11 1.562e-11 2.044e-35 7.032e-39 7.651e-26 - 0.075 1.35e-10 9.603e-11 3.025e-34 -5.804e-38 3.325e-24 - 0.08 6.741e-10 4.706e-10 1.993e-34 2.318e-37 8.455e-23 - 0.0825 1.455e-09 9.87e-10 -9.65e-35 -5.504e-37 4.363e-22 - 0.085 2.903e-09 1.898e-09 -7.681e-36 3.811e-37 1.893e-21 - 0.0875 5.136e-09 3.205e-09 5.613e-34 1.294e-35 6.828e-21 - 0.09 8.091e-09 4.786e-09 -7.606e-33 2.451e-34 2.466e-20 - 0.09125 9.863e-09 5.653e-09 -9.056e-33 3.404e-33 5.673e-20 - 0.0925 1.177e-08 6.526e-09 -9.722e-33 5.393e-32 1.477e-19 - 0.09375 1.38e-08 7.38e-09 -7.478e-32 8.306e-31 4.639e-19 - 0.095 1.595e-08 8.181e-09 1.057e-31 1.264e-29 1.787e-18 - 0.09625 1.822e-08 8.875e-09 3.107e-31 1.991e-28 8.287e-18 - 0.09688 1.943e-08 9.153e-09 1.161e-30 8.772e-28 1.99e-17 - 0.0975 2.068e-08 9.368e-09 -5.654e-29 4.025e-27 4.999e-17 - 0.09813 2.196e-08 9.509e-09 -1.918e-35 1.99e-26 1.337e-16 - 0.09875 2.326e-08 9.571e-09 6.613e-35 1.104e-25 3.892e-16 - 0.09906 2.39e-08 9.576e-09 8.835e-34 2.858e-25 7.083e-16 - 0.09938 2.45e-08 9.569e-09 1.264e-29 7.774e-25 1.334e-15 - 0.09953 2.478e-08 9.563e-09 8.797e-26 1.322e-24 1.873e-15 - 0.09969 2.504e-08 9.556e-09 3.398e-22 2.31e-24 2.7e-15 - 0.09984 2.526e-08 9.551e-09 1.404e-18 5.448e-24 5.392e-15 - 0.09992 2.537e-08 9.549e-09 2.109e-15 3.54e-23 2.821e-14 - 0.09996 2.541e-08 9.548e-09 7.817e-13 2.601e-22 1.12e-13 - 0.1 2.541e-08 9.548e-09 1.922e-10 -1.426e-21 1.119e-13 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 2.403e-34 1.295e-19 0.04998 5.853e-20 9.056e-16 - 0.01 5.762e-33 3.173e-18 0.04998 1.552e-18 3.122e-14 - 0.02 -3.007e-37 5.551e-17 0.04998 2.581e-18 1.064e-12 - 0.03 -4.798e-36 1.003e-15 0.04998 2.859e-17 3.498e-11 - 0.04 -9.503e-35 1.763e-14 0.04998 6.45e-16 1.079e-09 - 0.05 -1.48e-33 2.672e-13 0.04998 1.391e-14 3.024e-08 - 0.06 9.573e-31 2.972e-12 0.04998 2.62e-13 7.37e-07 - 0.065 6.038e-29 9.038e-12 0.04997 1.713e-12 6.052e-06 - 0.07 3.982e-27 2.766e-11 0.04992 1.208e-11 5.422e-05 - 0.075 1.743e-25 7.623e-11 0.04963 7.454e-11 0.00042 - 0.08 4.568e-24 2.067e-10 0.04838 3.675e-10 0.002555 - 0.0825 2.438e-23 4.011e-10 0.04675 7.79e-10 0.00615 - 0.085 1.104e-22 8.38e-10 0.04394 1.519e-09 0.01354 - 0.0875 4.081e-22 1.784e-09 0.03995 2.612e-09 0.02567 - 0.09 1.436e-21 3.783e-09 0.03509 3.979e-09 0.04206 - 0.09125 3.17e-21 5.75e-09 0.03236 4.746e-09 0.05172 - 0.0925 7.774e-21 8.749e-09 0.02957 5.525e-09 0.06191 - 0.09375 2.263e-20 1.35e-08 0.02675 6.281e-09 0.07237 - 0.095 7.99e-20 2.139e-08 0.02395 6.954e-09 0.08291 - 0.09625 3.368e-19 3.538e-08 0.02121 7.426e-09 0.09334 - 0.09688 7.683e-19 4.752e-08 0.01984 7.483e-09 0.09856 - 0.0975 1.831e-18 6.505e-08 0.01849 7.35e-09 0.1037 - 0.09813 4.633e-18 9.165e-08 0.01716 6.914e-09 0.1088 - 0.09875 1.274e-17 1.345e-07 0.01585 5.987e-09 0.1138 - 0.09906 2.252e-17 1.682e-07 0.0152 5.21e-09 0.1163 - 0.09938 4.115e-17 2.139e-07 0.01455 4.16e-09 0.1188 - 0.09953 5.689e-17 2.438e-07 0.01423 3.494e-09 0.12 - 0.09969 8.074e-17 2.796e-07 0.01391 2.719e-09 0.1212 - 0.09984 1.58e-16 3.23e-07 0.01359 1.816e-09 0.1224 - 0.09992 8.158e-16 3.474e-07 0.01343 1.301e-09 0.123 - 0.09996 3.407e-15 3.573e-07 0.01335 1.008e-09 0.1234 - 0.1 3.407e-15 3.573e-07 0.01327 2.418e-14 0.1237 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 7.859e-28 4.445e-20 5.151e-43 1.281e-33 1.58e-21 - 0.01 2.721e-26 1.551e-18 1.81e-41 4.501e-32 7.503e-21 - 0.02 1.343e-32 3.248e-17 1.718e-40 2.406e-29 2.156e-19 - 0.03 6.917e-36 1.06e-15 1.966e-39 1.425e-26 7.261e-18 - 0.04 1.337e-33 3.309e-14 1.035e-37 6.147e-24 2.309e-16 - 0.05 5.599e-31 9.382e-13 4.236e-35 2.047e-21 6.67e-15 - 0.06 1.72e-28 2.314e-11 3.347e-32 4.358e-19 1.675e-13 - 0.065 7.129e-27 1.92e-10 4.003e-30 8.828e-18 1.413e-12 - 0.07 7.451e-25 1.739e-09 7.32e-28 1.919e-16 1.302e-11 - 0.075 8.119e-23 1.36e-08 8.98e-26 3.233e-15 1.036e-10 - 0.08 4.67e-21 8.326e-08 5.132e-24 3.985e-14 6.444e-10 - 0.0825 3.152e-20 2.005e-07 3.335e-23 1.446e-13 1.569e-09 - 0.085 1.706e-19 4.395e-07 1.65e-22 4.511e-13 3.478e-09 - 0.0875 9.137e-19 8.254e-07 7.291e-22 1.072e-12 6.599e-09 - 0.09 7.357e-18 1.335e-06 6.354e-21 2.009e-12 1.077e-08 - 0.09125 2.412e-17 1.629e-06 2.681e-20 2.715e-12 1.32e-08 - 0.0925 7.817e-17 1.934e-06 1.15e-19 3.459e-12 1.572e-08 - 0.09375 2.477e-16 2.242e-06 4.585e-19 4.137e-12 1.826e-08 - 0.095 7.725e-16 2.544e-06 1.65e-18 4.717e-12 2.075e-08 - 0.09625 2.407e-15 2.833e-06 5.421e-18 5.384e-12 2.311e-08 - 0.09688 4.353e-15 2.969e-06 9.73e-18 6.002e-12 2.422e-08 - 0.0975 7.917e-15 3.098e-06 1.74e-17 6.85e-12 2.526e-08 - 0.09813 1.46e-14 3.214e-06 3.146e-17 8.108e-12 2.623e-08 - 0.09875 2.764e-14 3.314e-06 5.897e-17 1.009e-11 2.708e-08 - 0.09906 3.896e-14 3.354e-06 8.358e-17 1.165e-11 2.746e-08 - 0.09938 5.564e-14 3.386e-06 1.219e-16 1.369e-11 2.778e-08 - 0.09953 6.71e-14 3.398e-06 1.497e-16 1.501e-11 2.792e-08 - 0.09969 8.156e-14 3.407e-06 1.87e-16 1.655e-11 2.805e-08 - 0.09984 1.067e-13 3.413e-06 2.693e-16 1.838e-11 2.815e-08 - 0.09992 2.131e-13 3.414e-06 7.935e-16 1.937e-11 2.82e-08 - 0.09996 5.837e-13 3.414e-06 2.769e-15 1.969e-11 2.821e-08 - 0.1 5.836e-13 3.414e-06 2.769e-15 1.969e-11 2.821e-08 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 -2.03e-19 2.14e-21 4.747e-19 5.911e-22 3.388e-32 - 0.01 -3.971e-27 5.877e-21 1.086e-25 2.431e-20 1.235e-30 - 0.02 -7.49e-35 6.029e-21 2.395e-32 8.189e-19 -5.103e-29 - 0.03 -1.325e-42 1.076e-20 5.289e-39 2.648e-17 -7.897e-28 - 0.04 -2.126e-50 1.489e-19 1.765e-37 8.037e-16 -1.553e-26 - 0.05 8.874e-50 3.807e-18 7.389e-35 2.215e-14 -3.088e-25 - 0.06 4.488e-46 8.794e-17 2.049e-32 5.31e-13 -4.39e-24 - 0.065 7.425e-44 6.892e-16 6.203e-31 4.297e-12 -1.602e-23 - 0.07 1.455e-41 5.88e-15 3.93e-29 3.79e-11 9.776e-23 - 0.075 2.396e-39 4.348e-14 3.706e-27 2.893e-10 1.762e-20 - 0.08 5.834e-37 2.533e-13 2.856e-25 1.734e-09 9.337e-19 - 0.0825 2.286e-35 5.933e-13 2.968e-24 4.133e-09 5.429e-18 - 0.085 1.668e-33 1.272e-12 3.322e-23 8.999e-09 2.249e-17 - 0.0875 1.329e-31 2.36e-12 4.59e-22 1.688e-08 7.568e-17 - 0.09 7.184e-30 3.801e-12 8.253e-21 2.738e-08 3.395e-16 - 0.09125 4.678e-29 4.642e-12 3.592e-20 3.352e-08 9.27e-16 - 0.0925 2.85e-28 5.521e-12 1.464e-19 3.995e-08 2.719e-15 - 0.09375 1.731e-27 6.419e-12 5.594e-19 4.651e-08 8.24e-15 - 0.095 1.08e-26 7.318e-12 2.037e-18 5.307e-08 2.545e-14 - 0.09625 6.853e-26 8.2e-12 7.256e-18 5.95e-08 8.097e-14 - 0.09688 1.768e-25 8.635e-12 1.403e-17 6.265e-08 1.511e-13 - 0.0975 4.558e-25 9.059e-12 2.732e-17 6.571e-08 2.88e-13 - 0.09813 1.185e-24 9.467e-12 5.422e-17 6.863e-08 5.688e-13 - 0.09875 3.141e-24 9.851e-12 1.111e-16 7.132e-08 1.187e-12 - 0.09906 5.237e-24 1.003e-11 1.637e-16 7.252e-08 1.792e-12 - 0.09938 8.833e-24 1.02e-11 2.447e-16 7.36e-08 2.778e-12 - 0.09953 1.205e-23 1.027e-11 3.022e-16 7.406e-08 3.523e-12 - 0.09969 1.523e-23 1.034e-11 3.764e-16 7.447e-08 4.621e-12 - 0.09984 2.875e-23 1.041e-11 5.15e-16 7.479e-08 7.89e-12 - 0.09992 1.497e-22 1.044e-11 1.184e-15 7.491e-08 1.944e-11 - 0.09996 6.335e-22 1.045e-11 3.323e-15 7.494e-08 3.286e-11 - 0.1 6.335e-22 1.045e-11 3.323e-15 7.494e-08 3.286e-11 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH AR -------------------------------------------------------------------------------- - 0 -6.681e-19 -3.584e-41 -4.368e-28 1.807e-28 0.0131 - 0.01 -3.506e-20 -7.854e-40 -4.281e-28 1.822e-28 0.0131 - 0.02 1.311e-17 -2.769e-40 -8.107e-29 2.431e-28 0.0131 - 0.03 8.793e-16 -1.798e-40 1.324e-26 2.581e-27 0.0131 - 0.04 3.558e-14 -8.536e-40 4.925e-25 8.669e-26 0.0131 - 0.05 1.191e-12 -5.963e-39 1.612e-23 2.829e-24 0.0131 - 0.06 3.347e-11 1.243e-37 4.581e-22 8.039e-23 0.0131 - 0.065 3.047e-10 1.71e-35 4.322e-21 7.585e-22 0.0131 - 0.07 2.943e-09 1.633e-33 4.476e-20 7.855e-21 0.0131 - 0.075 2.424e-08 1.028e-31 3.982e-19 6.987e-20 0.0131 - 0.08 1.557e-07 3.01e-30 2.754e-18 4.833e-19 0.01311 - 0.0825 3.876e-07 1.181e-29 7.19e-18 1.262e-18 0.01311 - 0.085 8.815e-07 4.004e-29 1.709e-17 2.998e-18 0.01311 - 0.0875 1.715e-06 1.232e-28 3.436e-17 6.029e-18 0.01311 - 0.09 2.861e-06 2.269e-27 5.865e-17 1.029e-17 0.0131 - 0.09125 3.541e-06 2.407e-26 7.322e-17 1.285e-17 0.01309 - 0.0925 4.26e-06 2.294e-25 8.871e-17 1.557e-17 0.01307 - 0.09375 4.997e-06 1.798e-24 1.047e-16 1.837e-17 0.01306 - 0.095 5.735e-06 1.148e-23 1.208e-16 2.12e-17 0.01305 - 0.09625 6.456e-06 6.228e-23 1.367e-16 2.4e-17 0.01304 - 0.09688 6.809e-06 1.428e-22 1.446e-16 2.539e-17 0.01303 - 0.0975 7.148e-06 3.224e-22 1.523e-16 2.676e-17 0.01302 - 0.09813 7.469e-06 7.288e-22 1.598e-16 2.81e-17 0.01302 - 0.09875 7.759e-06 1.676e-21 1.669e-16 2.939e-17 0.01301 - 0.09906 7.885e-06 2.607e-21 1.702e-16 3e-17 0.01301 - 0.09938 7.992e-06 4.13e-21 1.734e-16 3.059e-17 0.013 - 0.09953 8.034e-06 5.854e-21 1.748e-16 3.087e-17 0.013 - 0.09969 8.067e-06 7.16e-21 1.762e-16 3.113e-17 0.013 - 0.09984 8.089e-06 1.974e-20 1.775e-16 3.137e-17 0.013 - 0.09992 8.094e-06 6.385e-20 1.78e-16 3.149e-17 0.013 - 0.09996 8.095e-06 1.221e-19 1.782e-16 3.153e-17 0.013 - 0.1 8.095e-06 1.221e-19 1.782e-16 3.153e-17 0.013 - -------------------------------------------------------------------------------- - z N2 -------------------------------------------------------------------------------- - 0 0.7166 - 0.01 0.7166 - 0.02 0.7166 - 0.03 0.7166 - 0.04 0.7166 - 0.05 0.7166 - 0.06 0.7166 - 0.065 0.7166 - 0.07 0.7166 - 0.075 0.7167 - 0.08 0.717 - 0.0825 0.7172 - 0.085 0.7173 - 0.0875 0.717 - 0.09 0.7163 - 0.09125 0.7158 - 0.0925 0.7151 - 0.09375 0.7145 - 0.095 0.7137 - 0.09625 0.713 - 0.09688 0.7126 - 0.0975 0.7123 - 0.09813 0.7119 - 0.09875 0.7116 - 0.09906 0.7114 - 0.09938 0.7112 - 0.09953 0.7111 - 0.09969 0.711 - 0.09984 0.7109 - 0.09992 0.7109 - 0.09996 0.7109 - 0.1 0.7109 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> surface <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Temperature: 900 K - Coverages: - PT(S) 0.1254 - H(S) 2.681e-07 - H2O(S) 3.134e-05 - OH(S) 0.007582 - CO(S) 3.847e-05 - CO2(S) 4.164e-10 - CH3(S) 3.102e-09 - CH2(S)s 3.102e-09 - CH(S) 3.102e-09 - C(S) 1.368e-07 - O(S) 0.867 - -Solution saved to file catcomb.xml as solution soln1_2. -solution saved to catcomb.csv - -Statistics: - - Grid Functions Time Jacobians Time - 8 38 0.0400 3 0.1200 - 9 16 0.0100 2 0.0900 - 10 8 0.0100 1 0.0600 - 10 16 0.0300 2 0.1100 - 10 10 0.0200 1 0.0500 - 10 14 0.0200 2 0.1100 - 10 16 0.0400 2 0.1100 - 10 14 0.0200 2 0.1100 - 10 8 0.0100 1 0.0500 - 10 41 0.0500 3 0.1600 - 17 37 0.1100 3 0.3600 - 25 26 0.1100 2 0.3900 - 28 11 0.0500 1 0.2200 - 29 11 0.1000 1 0.2300 - 30 6 0.0300 1 0.2400 - 32 6 0.0400 1 0.2600 - 33 4 0.0300 1 0.2600 - 34 2 0.0000 1 0.2800 diff --git a/samples/python/surface_chemistry/catcomb_stagflow/runtest b/samples/python/surface_chemistry/catcomb_stagflow/runtest deleted file mode 100755 index d5c072113..000000000 --- a/samples/python/surface_chemistry/catcomb_stagflow/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt catcomb.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=catcomb.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 catcomb_blessed_0.csv catcomb.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "0" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/surface_chemistry/diamond_cvd/cleanup b/samples/python/surface_chemistry/diamond_cvd/cleanup deleted file mode 100755 index b49c8f463..000000000 --- a/samples/python/surface_chemistry/diamond_cvd/cleanup +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf equilibrate_log*.html -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - diamond.csv output_0.txt diff* diamond.xml diff --git a/samples/python/surface_chemistry/diamond_cvd/diamond.py b/samples/python/surface_chemistry/diamond_cvd/diamond.py deleted file mode 100644 index 07cf293e9..000000000 --- a/samples/python/surface_chemistry/diamond_cvd/diamond.py +++ /dev/null @@ -1,44 +0,0 @@ -# A CVD example. This example computes the growth rate of a diamond -# film according to a simplified version of a particular published -# growth mechanism (see file diamond.cti for details). Only the -# surface coverage equations are solved here; the gas composition is -# fixed. (For an example of coupled gas-phase and surface, see -# catcomb.py.) Atomic hydrogen plays an important role in diamond -# CVD, and this example computes the growth rate and surface coverages -# as a function of [H] at the surface for fixed temperature and [CH3]. - -from Cantera import * -import math - -print '\n\b****** CVD Diamond Example ******\n' - -# import the models for the gas and bulk diamond -g, dbulk = importPhases('diamond.cti',['gas','diamond']) - -# import the model for the diamond (100) surface -d = importInterface('diamond.cti','diamond_100',phases = [g, dbulk]) - -ns = d.nSpecies() -mw = dbulk.molarMasses()[0] - -t = 1200.0 -x = g.moleFractions() -p = 20.0*OneAtm/760.0 # 20 Torr -g.set(T = t, P = p, X = x) - -ih = g.speciesIndex('H') - -xh0 = x[ih] -f = open('diamond.csv','w') -writeCSV(f, ['H mole Fraction', 'Growth Rate (microns/hour)']+d.speciesNames()) -for n in range(20): - x[ih] /= 1.4 - g.setState_TPX(t, p, x) - d.advanceCoverages(10.0) # iintegrate the coverages to steady state - carbon_dot = d.netProductionRates(phase = dbulk)[0] - mdot = mw*carbon_dot - rate = mdot/dbulk.density() - writeCSV(f,[x[ih],rate*1.0e6*3600.0]+list(d.coverages())) -f.close() - -print 'H concentration, growth rate, and surface coverages written to file diamond.csv' diff --git a/samples/python/surface_chemistry/diamond_cvd/diamond_blessed_0.csv b/samples/python/surface_chemistry/diamond_cvd/diamond_blessed_0.csv deleted file mode 100644 index ff4b49fa3..000000000 --- a/samples/python/surface_chemistry/diamond_cvd/diamond_blessed_0.csv +++ /dev/null @@ -1,21 +0,0 @@ -H mole Fraction, Growth Rate (microns/hour), c6HH, c6H*, c6*H, c6**, c6HM, c6HM*, c6*M, c6B, -0.0014113529229119034, 0.57142232831102846, 0.45481733599975122, 0.037451932196810568, 0.47936935093995953, 0.024101716790582935, 0.0017538224095557072, 2.4022947987785868e-05, 0.0024818171647621591, 1.5505898880153226e-09, -0.0010081092306513596, 0.46453684455146432, 0.46199649571418777, 0.037058797285699753, 0.4743685431927675, 0.022012129094318003, 0.0017132091636558103, 2.7326979458424738e-05, 0.0028234973093631097, 1.2605495061788686e-09, -0.00072007802189382841, 0.37460573418586735, 0.4716427348392136, 0.036512499612373787, 0.46739763281705277, 0.019580146208998356, 0.0016494133018900143, 3.0840357462450641e-05, 0.0031867318464931325, 1.0165158668861052e-09, -0.00051434144420987751, 0.29742961642815136, 0.48444529289693739, 0.035759185491177667, 0.45776977847126715, 0.016884702132066876, 0.0015652083080834665, 3.4272951414370457e-05, 0.0035415589419594382, 8.0709369021845163e-10, -0.00036738674586419824, 0.23066426212521424, 0.50118700115036441, 0.034735375698214034, 0.44467415872857169, 0.014057497145129607, 0.0014641274448941408, 3.7205157762279606e-05, 0.0038446340491419739, 6.2592176514179452e-10, -0.00026241910418871306, 0.17338739083360108, 0.52268071256451798, 0.033373549402321998, 0.42724767309131212, 0.011263262192841586, 0.0013501298992182492, 3.9148801032407897e-05, 0.0040455235782583115, 4.7049742653669001e-10, -0.00018744221727765221, 0.12545232461172048, 0.54963967820461213, 0.031613192917103239, 0.40471654750294966, 0.008666268185767512, 0.0012270425124739283, 3.9652734373240664e-05, 0.0040976176022975352, 3.4042265472179526e-10, -0.00013388729805546587, 0.086839794798906619, 0.58246948267727716, 0.029417440027807173, 0.37660948362690283, 0.0063962347757475363, 0.0010981493458524425, 3.8425292694071541e-05, 0.0039707840180737254, 2.3564516299268213e-10, -9.5633784325332774e-05, 0.05720360904715719, 0.62100800024470459, 0.02679268048177922, 0.3430087772914886, 0.004527089988248854, 0.00096623630952221708, 3.5435046915545676e-05, 0.0036617804821151797, 1.5522553696610924e-10, -6.8309845946666273e-05, 0.035693840744155193, 0.66430215056753594, 0.023804586951563626, 0.30475556157242689, 0.0030739617468731458, 0.00083404960814159482, 3.09541618545557e-05, 0.0031987352947468314, 9.6857448125812351e-11, -4.8792747104761624e-05, 0.021019924647484853, 0.71055714175629869, 0.020581213544316801, 0.26348951569883411, 0.0020046756428621164, 0.00070477818965130126, 2.5519760347575667e-05, 0.0026371553506507116, 5.7038867734782227e-11, -3.4851962217686878e-05, 0.011655560612087543, 0.75736269892639585, 0.01729620896446794, 0.22143397793263142, 0.0012579841044948409, 0.00058212204349405397, 1.9810740783620442e-05, 0.002047197256104253, 3.162808579369232e-11, -2.4894258726919201e-05, 0.0060829108866593202, 0.80216798098883246, 0.014134439623554167, 0.18095585152284246, 0.00076168360402431774, 0.00046981059293135601, 1.4474475435365655e-05, 0.0014957591758735242, 1.6506355532922605e-11, -1.7781613376370859e-05, 0.0029932764326392435, 0.842821301390695, 0.011253105753676058, 0.1440678035155504, 0.00044653903446940712, 0.0003708404527933976, 9.9715633391965867e-06, 0.0010304382813538598, 8.1224410362184493e-12, -1.2701152411693471e-05, 0.0013944216743240353, 0.87794575051152801, 0.0087545229545941353, 0.11207980758608514, 0.00025450011455922718, 0.00028687551785231238, 6.5033399812889824e-06, 0.00067203997161612277, 3.7838495989945972e-12, -9.0722517226381939e-06, 0.00061861748349723066, 0.90703027436747208, 0.0066791165436278603, 0.085509460799497228, 0.00014162282525307911, 0.00021808901325870433, 4.0391598799346975e-06, 0.000417397289332564, 1.678656865396729e-12, -6.4801798018844245e-06, 0.00026322879062952187, 0.93027764306884664, 0.0050157954905972408, 0.0642148025139999, 7.7278258857588794e-05, 0.00016342490164466045, 2.4061860130806934e-06, 0.00024864957932639381, 7.1428763064098416e-13, -4.6286998584888748e-06, 0.00010825455568959096, 0.94834124811995646, 0.0037204525969076691, 0.047631168996840965, 4.1515623896220465e-05, 0.0001210672829963004, 1.3853810958086378e-06, 0.00014316199801280168, 2.9375544333385767e-13, -3.3062141846349109e-06, 4.3353465889170528e-05, 0.96207198666333205, 0.0027339950045120868, 0.035002033941095016, 2.2038072334159012e-05, 8.8903353522867527e-05, 7.7673770125311597e-07, 8.0266227384864322e-05, 1.1764231547769505e-13, -2.3615815604535078e-06, 1.7025515669170322e-05, 0.9723365680075382, 0.0019954620954364616, 0.02554695392139341, 1.1596389470473949e-05, 6.486223158253653e-05, 4.2704976076465961e-07, 4.4130304771864307e-05, 4.6199791514783933e-14, diff --git a/samples/python/surface_chemistry/diamond_cvd/output_blessed_0.txt b/samples/python/surface_chemistry/diamond_cvd/output_blessed_0.txt deleted file mode 100644 index 3355e0b0a..000000000 --- a/samples/python/surface_chemistry/diamond_cvd/output_blessed_0.txt +++ /dev/null @@ -1,4 +0,0 @@ - -****** CVD Diamond Example ****** - -H concentration, growth rate, and surface coverages written to file diamond.csv diff --git a/samples/python/surface_chemistry/diamond_cvd/runtest b/samples/python/surface_chemistry/diamond_cvd/runtest deleted file mode 100755 index a194e6e53..000000000 --- a/samples/python/surface_chemistry/diamond_cvd/runtest +++ /dev/null @@ -1,63 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diamond.csv diff_csv.txt diff_out_0.txt - -########################################################################## -prog=diamond.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - -csvdiff -a 1.0E-15 diamond_blessed_0.csv diamond.csv > diff_csv.txt -retnStat_csv_0=$? - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - -retnCSVTotal=1 -if test $retnStat_csv_0 = "0" -then - retnCSVTotal=0 -fi - -if test $retnCSVTotal = "0" -then - echo "Successful test comparison on "`pwd` - if test $retnTotal = "1" - then - echo " But text files show differences. See diff_out_0.txt" - fi -else - echo "Unsuccessful test comparison of csv files on "`pwd` " test" - echo " see diff_csv.txt " - if test $retnTotal != "0" - then - echo " ASCII files are different too - see diff_test*.txt" - fi -fi - diff --git a/samples/python/transport/cleanup b/samples/python/transport/cleanup deleted file mode 100755 index 3e75eafa7..000000000 --- a/samples/python/transport/cleanup +++ /dev/null @@ -1,4 +0,0 @@ -#!/bin/sh -# -/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ - diff_out_0.txt h2o2.xml ct2ctml.log output_0.txt diff --git a/samples/python/transport/dustygas.py b/samples/python/transport/dustygas.py deleted file mode 100644 index 0c686d25a..000000000 --- a/samples/python/transport/dustygas.py +++ /dev/null @@ -1,39 +0,0 @@ -""" - Dusty Gas transport model. - - The Dusty Gas model is a multicomponent transport model for gas - transport through the pores of a stationary porous medium. This - example shows how to create a transport manager that implements the - Dusty Gas model and use it to compute the multicomponent diffusion - coefficients. - - """ - -from Cantera import * -from Cantera.DustyGasTransport import * - -# create a gas-phase object to represent the gas in the pores -g = importPhase('h2o2.cti') - -# set the gas state -g.set(T = 500.0, P = OneAtm, X = "OH:1, H:2, O2:3, O:1.0E-8, H2:1.0E-8, H2O:1.0E-8, H2O2:1.0E-8, HO2:1.0E-8, AR:1.0E-8") - -# create a Dusty Gas transport manager for this phase -d = DustyGasTransport(g) - -# set its parameters -d.set(porosity = 0.2, tortuosity = 4.0, - pore_radius = 1.5e-7, diameter = 1.5e-6) # lengths in meters - -# print the multicomponent diffusion coefficients -print d.multiDiffCoeffs() - -# compute molar species fluxes -state1 = g.saveState() - -g.set(P = 1.2*OneAtm) -state2 = g.saveState() -delta = 0.001 - -print d.molarFluxes(state1, state1, delta) -print d.molarFluxes(state1, state2, delta) diff --git a/samples/python/transport/output_blessed_0.txt b/samples/python/transport/output_blessed_0.txt deleted file mode 100644 index d46c48f75..000000000 --- a/samples/python/transport/output_blessed_0.txt +++ /dev/null @@ -1,31 +0,0 @@ -[[ 6.04406471e-06 1.01738100e-06 3.25467803e-15 9.44878921e-07 - 3.20196626e-07 3.45252809e-15 3.12341397e-15 3.09815027e-15 - 2.93166212e-15] - [ 5.08690499e-15 1.00940773e-05 2.95033119e-15 8.72973220e-07 - 2.90021521e-07 3.22819878e-15 2.88500792e-15 2.86100892e-15 - 2.70458750e-15] - [ 3.25467803e-15 5.90066238e-07 2.40899947e-06 8.67150386e-07 - 2.75178768e-07 3.02514701e-15 2.87336197e-15 2.85661971e-15 - 2.73675664e-15] - [ 3.14959640e-15 5.81982147e-07 2.89050129e-15 2.56318977e-06 - 2.87270338e-07 3.25199672e-15 3.05588867e-15 3.04247847e-15 - 2.94726056e-15] - [ 3.20196626e-15 5.80043042e-07 2.75178768e-15 8.61811015e-07 - 2.62146728e-06 2.99922209e-15 2.85602138e-15 2.83971549e-15 - 2.72221044e-15] - [ 3.45252809e-15 6.45639757e-07 3.02514701e-15 9.75599015e-07 - 2.99922209e-07 2.08849997e-06 3.19672263e-15 3.17885565e-15 - 3.07926377e-15] - [ 3.12341397e-15 5.77001585e-07 2.87336197e-15 9.16766600e-07 - 2.85602138e-07 3.19672263e-15 1.62315735e-06 3.02939857e-15 - 2.93566827e-15] - [ 3.09815027e-15 5.72201784e-07 2.85661971e-15 9.12743541e-07 - 2.83971549e-07 3.17885565e-15 3.02939857e-15 1.60480867e-06 - 2.92422492e-15] - [ 2.93166212e-15 5.40917501e-07 2.73675664e-15 8.84178169e-07 - 2.72221044e-07 3.07926377e-15 2.93566827e-15 2.92422492e-15 - 1.51904485e-06]] -[-0. -0. -0. -0. -0. -0. -0. -0. -0.] -[ -6.90966189e-14 -1.84036152e-05 -3.65042941e-14 -9.29059107e-06 - -3.58923841e-06 -3.54785016e-14 -3.07335477e-14 -3.05071031e-14 - -2.92655613e-14] diff --git a/samples/python/transport/runtest b/samples/python/transport/runtest deleted file mode 100755 index 827c754e5..000000000 --- a/samples/python/transport/runtest +++ /dev/null @@ -1,48 +0,0 @@ -#!/bin/sh -# -# -temp_success="1" -/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt - -########################################################################## -prog=dustygas.py -if test ! -f $prog ; then - echo $prog ' does not exist' - exit -1 -fi -################################################################# -# -CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA -CANTERA_BIN=${CANTERA_BIN:=../../../bin} - -################################################################# - -$PYTHON_CMD $prog > output_0.txt <<+ -1.0 -+ -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "$prog returned with bad status, $retnStat, check output" -fi - -diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt -retnStat_0=$? - - -retnTotal=1 -if test $retnStat_0 = "0" -then - retnTotal=0 -fi - - -if test $retnTotal = "0" -then - echo "Successful test comparison on "`pwd` -else - echo "Unsuccessful test comparison on "`pwd` " test" - echo " files are different - see diff_out_0.txt" -fi - diff --git a/samples/python/tut1.py b/samples/python/tut1.py deleted file mode 100644 index 887689aa9..000000000 --- a/samples/python/tut1.py +++ /dev/null @@ -1,288 +0,0 @@ -################################# -print """ - - Tutorial 1: Getting started - -""" -################################## - - -# Put this statement at the top of each Python script to import the -# most commonly-used parts of Cantera: - -from Cantera import * - -# The first thing you need is an object representing some phase of -# matter. We'll create here a gas mixture: -gas1 = GRI30() - -# To view the state of the mixture, just print it: -print gas1 - -# You should see something like this: -# -# temperature 300 K -# pressure 101325 Pa -# density 0.081889 kg/m^3 -# mean mol. weight 2.01588 amu - -# 1 kg 1 kmol -# ----------- ------------ -# enthalpy 26470.1 5.336e+04 J -# internal energy -1.21088e+06 -2.441e+06 J -# entropy 64914 1.309e+05 J/K -# Gibbs function -1.94477e+07 -3.92e+07 J -# heat capacity c_p 14311.8 2.885e+04 J/K -# heat capacity c_v 10187.3 2.054e+04 J/K - -# X Y -# ------------- ------------ -# H2 1.000000e+00 1.000000e+00 -# H 0.000000e+00 0.000000e+00 -# O 0.000000e+00 0.000000e+00 -# O2 0.000000e+00 0.000000e+00 -# OH 0.000000e+00 0.000000e+00 -# H2O 0.000000e+00 0.000000e+00 -# HO2 0.000000e+00 0.000000e+00 -# H2O2 0.000000e+00 0.000000e+00 -# C 0.000000e+00 0.000000e+00 -# CH 0.000000e+00 0.000000e+00 -# CH2 0.000000e+00 0.000000e+00 -# CH2(S) 0.000000e+00 0.000000e+00 -# CH3 0.000000e+00 0.000000e+00 -# CH4 0.000000e+00 0.000000e+00 -# CO 0.000000e+00 0.000000e+00 -# CO2 0.000000e+00 0.000000e+00 -# HCO 0.000000e+00 0.000000e+00 -# CH2O 0.000000e+00 0.000000e+00 -# CH2OH 0.000000e+00 0.000000e+00 -# CH3O 0.000000e+00 0.000000e+00 -# CH3OH 0.000000e+00 0.000000e+00 -# C2H 0.000000e+00 0.000000e+00 -# C2H2 0.000000e+00 0.000000e+00 -# C2H3 0.000000e+00 0.000000e+00 -# C2H4 0.000000e+00 0.000000e+00 -# C2H5 0.000000e+00 0.000000e+00 -# C2H6 0.000000e+00 0.000000e+00 -# HCCO 0.000000e+00 0.000000e+00 -# CH2CO 0.000000e+00 0.000000e+00 -# HCCOH 0.000000e+00 0.000000e+00 -# N 0.000000e+00 0.000000e+00 -# NH 0.000000e+00 0.000000e+00 -# NH2 0.000000e+00 0.000000e+00 -# NH3 0.000000e+00 0.000000e+00 -# NNH 0.000000e+00 0.000000e+00 -# NO 0.000000e+00 0.000000e+00 -# NO2 0.000000e+00 0.000000e+00 -# N2O 0.000000e+00 0.000000e+00 -# HNO 0.000000e+00 0.000000e+00 -# CN 0.000000e+00 0.000000e+00 -# HCN 0.000000e+00 0.000000e+00 -# H2CN 0.000000e+00 0.000000e+00 -# HCNN 0.000000e+00 0.000000e+00 -# HCNO 0.000000e+00 0.000000e+00 -# HOCN 0.000000e+00 0.000000e+00 -# HNCO 0.000000e+00 0.000000e+00 -# NCO 0.000000e+00 0.000000e+00 -# N2 0.000000e+00 0.000000e+00 -# AR 0.000000e+00 0.000000e+00 -# C3H7 0.000000e+00 0.000000e+00 -# C3H8 0.000000e+00 0.000000e+00 -# CH2CHO 0.000000e+00 0.000000e+00 -# CH3CHO 0.000000e+00 0.000000e+00 -# -# What you have just done is to create an object ("gas1") that -# implements GRI-Mech 3.0, the 53-species, 325-reaction natural gas -# combustion mechanism developed by Gregory P. Smith, David M. Golden, -# Michael Frenklach, Nigel W. Moriarty, Boris Eiteneer, Mikhail -# Goldenberg, C. Thomas Bowman, Ronald K. Hanson, Soonho Song, William -# C. Gardiner, Jr., Vitali V. Lissianski, and Zhiwei Qin. See -# http://www.me.berkeley.edu/gri_mech/ for more information. -# -# The object created by GI30() has properties you would expect for a gas -# mixture - it has a temperature, a pressure, species mole and mass -# fractions, etc. As we'll soon see, it has many more properties. -# -# The summary of the state of 'gas1' printed above shows that new -# objects created by function GRI30() start out with a temperature of -# 300 K, a pressure of 1 atm, and have a composition that consists of -# only one species, in this case hydrogen. There is nothing special -# about H2 - it just happens to be the first species listed in the -# input file defining GRI-Mech 3.0 that the 'GRI30' function reads. In -# general, whichever species is listed first will initially have a -# mole fraction of 1.0, and all of the others will be zero. - - -# Setting the state -# ----------------- - -# The state of the object can easily be changed. For example, - -gas1.setTemperature(1200) - -# sets the temperature to 1200 K. (Cantera always uses SI units.) -# After this statement, - -print gas1 - -# results in: -# -# temperature 1200 K -# pressure 405300 Pa -# density 0.081896 kg/m^3 -# mean mol. weight 2.01594 amu -# -# X Y -# ------------- ------------ -# H2 1.000000e+000 1.000000e+000 -# (other species not shown) -# -# Notice that the temperature has been changed as requested, but the -# pressure has changed too. The density and composition have -# not. -# -# When setting properties individually, some convention needs to be -# adopted to specify which other properties are held constant. This is -# because thermodynamics requires that *two* properties (not one) in -# addition to composition information be specified to fix the -# intensive state of a substance (or mixture). -# -# Cantera adopts the following convention: only one of the set -# (temperature, density, mass fractions) is altered by setting any -# single property. This means that: -# -# a) Setting the temperature is done holding density and -# composition fixed. (The pressure changes.) - -# b) Setting the pressure is done holding temperature and -# composition fixed. (The density changes.) -# -# c) Setting the composition is done holding temperature -# and density fixed. (The pressure changes). -# - -# Instead of using a method like 'setTemperature' to set one property, -# you can use a single method 'set' to set any property or combination -# of properties: - -gas1.set(Temperature = 900.0, Pressure = 1.e5) - -# This statement sets both temperature and pressure at the same -# time. Any number of property/value pairs can be specified in a -# call to 'set'. For example, the following sets the mole fractions -# too: - -gas1.set(Temperature = 900.0, Pressure = 1.e5, - MoleFractions = 'CH4:1,O2:2,N2:7.52') - -# The 'set' function also accepts abbreviated property names: - -gas1.set(T = 900.0, P = 1.0e5, X = 'CH4:1,O2:2,N2:7.52') - -# Either version results in: -print gas1 - -# temperature 900 K -# pressure 100000 Pa -# density 0.369279 kg/m^3 -# mean mol. weight 27.6332 amu - -# 1 kg 1 kmol -# ----------- ------------ -# enthalpy 455660 1.259e+07 J -# internal energy 184862 5.108e+06 J -# entropy 8529.31 2.357e+05 J/K -# Gibbs function -7.22072e+06 -1.995e+08 J -# heat capacity c_p 1304.4 3.604e+04 J/K -# heat capacity c_v 1003.52 2.773e+04 J/K - -# X Y -# ------------- ------------ -# H2 0.000000e+00 0.000000e+00 -# H 0.000000e+00 0.000000e+00 -# O 0.000000e+00 0.000000e+00 -# O2 1.901141e-01 2.201487e-01 -# OH 0.000000e+00 0.000000e+00 -# H2O 0.000000e+00 0.000000e+00 -# HO2 0.000000e+00 0.000000e+00 -# H2O2 0.000000e+00 0.000000e+00 -# C 0.000000e+00 0.000000e+00 -# CH 0.000000e+00 0.000000e+00 -# CH2 0.000000e+00 0.000000e+00 -# CH2(S) 0.000000e+00 0.000000e+00 -# CH3 0.000000e+00 0.000000e+00 -# CH4 9.505703e-02 5.518632e-02 -# CO 0.000000e+00 0.000000e+00 -# CO2 0.000000e+00 0.000000e+00 -# HCO 0.000000e+00 0.000000e+00 -# CH2O 0.000000e+00 0.000000e+00 -# CH2OH 0.000000e+00 0.000000e+00 -# CH3O 0.000000e+00 0.000000e+00 -# CH3OH 0.000000e+00 0.000000e+00 -# C2H 0.000000e+00 0.000000e+00 -# C2H2 0.000000e+00 0.000000e+00 -# C2H3 0.000000e+00 0.000000e+00 -# C2H4 0.000000e+00 0.000000e+00 -# C2H5 0.000000e+00 0.000000e+00 -# C2H6 0.000000e+00 0.000000e+00 -# HCCO 0.000000e+00 0.000000e+00 -# CH2CO 0.000000e+00 0.000000e+00 -# HCCOH 0.000000e+00 0.000000e+00 -# N 0.000000e+00 0.000000e+00 -# NH 0.000000e+00 0.000000e+00 -# NH2 0.000000e+00 0.000000e+00 -# NH3 0.000000e+00 0.000000e+00 -# NNH 0.000000e+00 0.000000e+00 -# NO 0.000000e+00 0.000000e+00 -# NO2 0.000000e+00 0.000000e+00 -# N2O 0.000000e+00 0.000000e+00 -# HNO 0.000000e+00 0.000000e+00 -# CN 0.000000e+00 0.000000e+00 -# HCN 0.000000e+00 0.000000e+00 -# H2CN 0.000000e+00 0.000000e+00 -# HCNN 0.000000e+00 0.000000e+00 -# HCNO 0.000000e+00 0.000000e+00 -# HOCN 0.000000e+00 0.000000e+00 -# HNCO 0.000000e+00 0.000000e+00 -# NCO 0.000000e+00 0.000000e+00 -# N2 7.148289e-01 7.246650e-01 -# AR 0.000000e+00 0.000000e+00 -# C3H7 0.000000e+00 0.000000e+00 -# C3H8 0.000000e+00 0.000000e+00 -# CH2CHO 0.000000e+00 0.000000e+00 -# CH3CHO 0.000000e+00 0.000000e+00 - - -# Other properties may also be set using 'set', including some that -# can only be set in combination with others. The following property -# pairs may be set: (Enthalpy, Pressure), (IntEnergy, Volume), -# (Entropy, Volume), (Entropy, Pressure). In each case, the values of -# the extensive properties must be entered *per unit mass*. - -# Setting the enthalpy and pressure: -gas1.set(Enthalpy = 2*gas1.enthalpy_mass(), Pressure = 2*OneAtm) - -# This sets gas1 to a state with P = 2 atm, and a specific enthalpy -# twice its previous value. - -# Note that the abbreviations T, P, H, U, S, V can also be used with -# the 'set' method. - -# The composition above was specified using a string. The format is a -# comma-separated list of : -# pairs. The mole numbers will be normalized to produce the mole -# fractions, and therefore they are 'relative' mole numbers. Mass -# fractions can be set in this way too by changing 'X' to 'Y' in the -# above statement. - -# The composition can also be set using an array, which must have the -# same size as the number of species. For example, to set all 53 mole -# fractions to the same value, do this: - -x = ones(53,'d'); # NumPy array of 53 ones -gas1.set(X = x) -print gas1 - -# To set the mass fractions to equal values: -gas1.set(Y = x) -print gas1 diff --git a/samples/python/tut2.py b/samples/python/tut2.py deleted file mode 100644 index 8448fdbcd..000000000 --- a/samples/python/tut2.py +++ /dev/null @@ -1,119 +0,0 @@ -#################################################################### -print """ - - Tutorial 2: Using your own reaction mechanism files - -""" -#################################################################### -from Cantera import * -from time import clock -t0 = clock() - -# In the last tutorial, we used function GRI30 to create an object -# that models an ideal gas mixture with the species and reactions of -# GRI-Mech 3.0. Another way to do this is shown here, with statements -# added to measure how long this takes: - -gas1 = importPhase('gri30.cti', 'gri30') -print 'time to create gas1 = ',clock() - t0 - -# Function 'importPhase' constructs an object representing a phase of -# matter by reading in attributes of the phase from a file, which in -# this case is 'gri30.cti'. This file contains several phase -# spcifications; the one we want here is 'gri30', which is specified -# by the second argument. This file contains a complete specification -# of the GRI-Mech 3.0 reaction mechanism, including element data -# (name, atomic weight), species data (name, elemental composition, -# coefficients to compute thermodynamic and transport properties), and -# reaction data (stoichiometry, rate coefficient parameters). The file -# is written in a format understood by Cantera, which is described in -# the document "Defining Phases and Interfaces." - -# On some systems, processing long CTI files like gri30.cti can be a -# little slow. For example, using a typical laptop computer running -# Windows 2000, the statement above takes more than 4 s, while on a -# Mac Powerbook G4 of similar CPU speed it takes only 0.3 s. In any -# case, running it again takes much less time, because Cantera -# 'remembers' files it has already processed and doesn't need to read -# them in again: - -t0 = clock() -gas1b = importPhase('gri30.cti', 'gri30') -print 'time to create gas1 again = ',clock() - t0 - - -# CTI files distributed with Cantera -#----------------------------------- - -# Several reaction mechanism files in this format are included in the -# Cantera distribution, including ones that model high-temperature -# air, a hydrogen/oxygen reaction mechanism, and a few surface -# reaction mechanisms. Under Windows, these files may be located in -# 'C:\Program Files\Common Files\Cantera', or in 'C:\cantera\data', -# depending on how you installed Cantera and the options you -# specified. On a unix/linux/Mac OSX machine, they are usually kept -# in the 'data' subdirectory within the Cantera installation -# directory. - -# If for some reason Cantera has difficulty finding where these files -# are on your system, set environment variable CANTERA_DATA to the -# directory where they are located. Alternatively, you can call function -# addDirectory to add a directory to the Cantera search path: -addDirectory('/usr/local/cantera/my_data_files') - -# Cantera input files are plain text files, and can be created with -# any text editor. See the document 'Defining Phases and Interfaces' -# for more information. - -# A Cantera input file may contain more than one phase specification, -# or may contain specifications of interfaces (surfaces). Here we -# import definitions of two bulk phases and the interface between them -# from file diamond.cti: - -gas2 = importPhase('diamond.cti', 'gas') # a gas - -diamond = importPhase('diamond.cti','diamond') # bulk diamond - -diamonnd_surf = importInterface('diamond.cti','diamond_100', - phases = [gas2, diamond]) - -# Note that the bulk (i.e., 3D) phases that participate in the surface -# reactions must also be passed as arguments to importInterface. - -# Multiple phases defined in the same input file can be imported with -# one statement: -[gas3, diamond2] = importPhases('diamond.cti', ['gas','diamond']) - -# Note that when Cantera reads a .cti input file, wherever it is -# located, it always writes a file of the same name but with extension -# .xml *in the local directory*. If you happen to have some other file -# by that name, it will be overwritten. Once the XML file is created, -# you can use it instead of the .cti file, which will result in -# somewhat faster startup. - -gas4 = importPhase('gri30.xml','gri30') - -# Interfaces can be imported from XML files too. -diamonnd_surf2 = importInterface('diamond.xml','diamond_100', - phases = [gas2, diamond]) - - - -# Converting CK-format files -# -------------------------- - -# Many existing reaction mechanism files are in "CK format," by which -# we mean the input file format developed for use with the Chemkin-II -# software package. [See R. J. Kee, F. M. Rupley, and J. A. Miller, -# Sandia National Laboratories Report SAND89-8009 (1989).] - -# Cantera comes with a converter utility program 'ck2cti' (or -# 'ck2cti.exe') that converts CK format into Cantera format. This -# program should be run from the command line first to convert any CK -# files you plan to use into Cantera format. This utility program can -# also be downloaded from the Cantera User's Group web site. -# -# Here's an example of how to use it: -# -# ck2cti -i mech.inp -t therm.dat -tr tran.dat -id mymech > mech.cti -# diff --git a/samples/python/tut3.py b/samples/python/tut3.py deleted file mode 100644 index 473ee0037..000000000 --- a/samples/python/tut3.py +++ /dev/null @@ -1,48 +0,0 @@ -###################################################### -print """ - - Tutorial 3: Getting Help - -""" -###################################################### - -# Suppose you have created a Cantera object and want to know what -# methods are available for it, and get help on using the methods. -from Cantera import * -g = GRI30() - -# The first thing you need to know is the Python class that object g -# belongs to. In Python, the class an object belongs to is stored in -# data member __class__: - -print g.__class__ - -# To get help on this class, type -help(g.__class__) - - -# You can also use the Python module browser to view this same -# information in a web browser. Under Windows, on the Start menu -# select -# Start -# |---Programs -# |---Python2.x -# |---Module Docs -# -# On unix, linux, or Mac OSX, at a shell prompt type -# -# pydoc -g -# -# A small pop-up window will appear. Enter 'Cantera' in the search -# box, or else simply click on 'open browser', then navigate to the -# Cantera module, and then select what you want documentation about. - - -# Note: if you run into problems running the module browser this way, -# do this instead: Run 'pythonw' interactively (not 'python'), import -# module 'pydoc', and call function 'gui': -# -# pythonw -# >>> import pydoc -# >>> pydoc.gui() -# diff --git a/samples/python/tut4.py b/samples/python/tut4.py deleted file mode 100644 index e68a1121c..000000000 --- a/samples/python/tut4.py +++ /dev/null @@ -1,76 +0,0 @@ -################################################################# -print """ - - Tutorial 4: Chemical Equilibrium - -""" -################################################################# - -# To set a gas mixture to a state of chemical equilibrium, use the -# equilibrate method. -# -from Cantera import * -g = GRI30() -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('TP') - -# The above statement sets the state of object 'g' to the state of -# chemical equilibrium holding temperature and pressure -# fixed. Alternatively, the specific enthalpy and pressure can be held -# fixed: - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('HP') - -# Other options are -# 'UV' fixed specific internal energy and specific volume -# 'SV' fixed specific entropy and specific volume -# 'SP' fixed specific entropy and pressure - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('UV') -print g - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('SV') -print g - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('SP') -print g - -# How can you tell if 'equilibrate' has correctly found the -# chemical equilibrium state? One way is verify that the net rates of -# progress of all reversible reactions are zero. - -# Here is the code to do this: -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('HP') - -rf = g.fwdRatesOfProgress() -rr = g.revRatesOfProgress() -for i in range(g.nReactions()): - if g.isReversible(i) and rf[i] <> 0.0: - print ' %4i %10.4g ' % (i, (rf[i] - rr[i])/rf[i]) -# If the magnitudes of the numbers in this list are all very small, -# then each reversible reaction is very nearly equilibrated, which -# only occurs if the gas is in chemical equilibrium. - -# You might be wondering how 'equilibrate' works. (Then again, you might -# not, in which case you can go on to the next tutorial now.) Method -# 'equilibrate' invokes Cantera's chemical equilibrium solver, which -# uses an element potential method. The element potential method is -# one of a class of equivalent 'nonstoichiometric' methods that all -# have the characteristic that the problem reduces to solving a set of -# M nonlinear algebraic equations, where M is the number of elements -# (not species). The so-called 'stoichiometric' methods, on the other -# hand, (including Gibbs minimization), require solving K nonlinear -# equations, where K is the number of species (usually K >> M). See -# Smith and Missen, "Chemical Reaction Equilibrium Analysis" for more -# information on the various algorithms and their characteristics. -# -# Cantera uses a damped Newton method to solve these equations, and -# does a few other things to generate a good starting guess and to -# produce a reasonably robust algorithm. If you want to know more -# about the details, look at the on-line documented source code of -# Cantera C++ class 'ChemEquil.h' at http://www.cantera.org. diff --git a/src/python/SConscript b/src/python/SConscript deleted file mode 100644 index d114baf51..000000000 --- a/src/python/SConscript +++ /dev/null @@ -1,117 +0,0 @@ -from buildutils import * -import distutils.sysconfig - -Import('env', 'build', 'install') - -gcv = distutils.sysconfig.get_config_var - -#################################### -### Old Python Module: Raw C API ### -#################################### - -localenv = env.Clone() - -localenv.Append(CPPPATH=[gcv('INCLUDEPY'), env['python_array_include']], - LIBPATH=(gcv('LIBDIR') or '')) - -if localenv['OS'] == 'Windows': - localenv.Append(LIBPATH=pjoin(gcv('prefix'), 'libs')) - -for var in ('VS80COMNTOOLS', 'VS90COMNTOOLS', 'VS100COMNTOOLS'): - if var in os.environ: - localenv['ENV'][var] = os.environ[var] - -make_setup = localenv.SubstFile('#interfaces/python/setup.py', - '#interfaces/python/setup.py.in') - -extraArgs = '' -if localenv['python_package'] == 'full': - localenv.Prepend(CPPPATH=['#src', '#include']) - - cantera_libname = 'cantera_shared' if os.name=='nt' else 'cantera' - #pylinklibs = [cantera_libname, 'cvode', 'ctmath', 'ctlapack', 'ctblas', 'ctf2c', 'execstream'] - if os.name == 'nt': - pylinklibs = list(env['cantera_shared_libs']) - else: - pylinklibs = list(env['cantera_libs']) - - if localenv['toolchain'] == 'mingw': - # On Windows, we need to link against the Python "import" library. - # With MSVC, this is automatically handled by a "#pragma comment - # directive in the Python headers, but for MinGW we need to do - # it manually. - pylinklibs.append('python%s' % gcv('VERSION')) - - # Link statically so we don't have to include a copy of libstdc++ - localenv.Append(LINKFLAGS=['-static-libgcc', '-static-libstdc++']) - extraArgs += '--compiler=mingw32' - - # OS X requires library dependencies to be specified at link time - if localenv['OS'] == 'Darwin': - pylinklibs.append('python%s' % gcv('VERSION')) - - pylinklibs.extend(localenv['sundials_libs']) - pylinklibs.extend(localenv['blas_lapack_libs']) - - pymodule = localenv.SharedLibrary('#interfaces/python/Cantera/_cantera', - ['pycantera.cpp'], - LIBS=pylinklibs, - SHLIBPREFIX='', - SHLIBSUFFIX=gcv('SO')) - build(pymodule) - localenv.Depends(pymodule, make_setup) - if localenv['OS'] == 'Windows': - for file in localenv['cantera_shlib']: - dest = pjoin('interfaces', 'python', 'Cantera', file.name) - localenv.AddPreAction(pymodule,Copy(dest, file)) - - env['python_module'] = pymodule - -elif localenv['python_package'] == 'minimal': - pymodule = make_setup - -moddir = pjoin('interfaces', 'python') -localenv.AddPostAction(make_setup, - 'cd %s && $python_cmd setup.py build %s' % (moddir, - extraArgs)) - -# Install the Python module -if localenv['python_prefix'] == 'USER': - # Install to the platform-specific user site-packages directory - extra = '--user' -elif localenv['python_prefix']: - # A specific location for the Cantera python module has been specified - extra = '--prefix="%s"' % localenv['python_prefix'] -else: - # Install Python module in the default location - extra = '' - -if localenv['PYTHON_INSTALLER'] == 'direct': - mod_inst = install(localenv.Command, 'dummy', pymodule, - 'cd %s && $python_cmd setup.py install %s' % (moddir,extra) + - ' --record ../../build/python-installed-files.txt') - global_env = env - def find_module_dir(target, source, env): - check = pjoin('Cantera','__init__.py') - for filename in open('build/python-installed-files.txt').readlines(): - filename = filename.strip() - if filename.endswith(check): - filename = filename.replace(check,'') - global_env['python_module_loc'] = os.path.normpath(filename) - break - localenv.AlwaysBuild(localenv.AddPostAction(mod_inst, find_module_dir)) - env['install_python2_action'] = mod_inst - -elif localenv['PYTHON_INSTALLER'] == 'debian': - install(localenv.Command, 'dummy', pymodule, - 'cd %s && $python_cmd setup.py install %s --install-layout=deb --no-compile' % (moddir,extra)) - env['python_module_loc'] = '' -elif localenv['PYTHON_INSTALLER'] == 'binary': - install(localenv.Command, 'dummy', pymodule, - 'cd %s && $python_cmd setup.py bdist_msi --dist-dir=../..' % moddir + - ' --target-version=' + distutils.sysconfig.get_python_version()) - env['python_module_loc'] = '' - -if localenv['python_package'] == 'full': - install(localenv.RecursiveInstall, pjoin('$inst_sampledir', 'python'), - '#samples/python') diff --git a/src/python/ctflow_methods.cpp b/src/python/ctflow_methods.cpp deleted file mode 100644 index d00c75cfe..000000000 --- a/src/python/ctflow_methods.cpp +++ /dev/null @@ -1,567 +0,0 @@ - -static PyObject* -py_flow_new(PyObject* self, PyObject* args) -{ - int itype, iph, np; - if (!PyArg_ParseTuple(args, "iii:flow_new", - &itype, &iph, &np)) { - return NULL; - } - int nn = flow_new(itype,iph,np); - if (nn < 0) { - return reportError(nn); - } - return Py_BuildValue("i",nn); -} - -static PyObject* -py_flow_delete(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:flow_delete", &n)) { - return NULL; - } - flow_del(n); - return Py_BuildValue("i",0); -} - -static PyObject* -py_flow_setupgrid(PyObject* self, PyObject* args) -{ - int n; - PyObject* grid; - if (!PyArg_ParseTuple(args, "iO:flow_setupgrid", &n, &grid)) { - return NULL; - } - - PyArrayObject* g = (PyArrayObject*)grid; - double* xd = (double*)g->data; - int glen = g->dimensions[0]; - - int iok = flow_setupgrid(n, glen, xd); - if (iok == -1) { - return reportCanteraError(); - } else if (iok < 0) { - return NULL; - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_flow_setkinetics(PyObject* self, PyObject* args) -{ - int nn,k; - if (!PyArg_ParseTuple(args, "ii:flow_setkinetics", &nn, &k)) { - return NULL; - } - return Py_BuildValue("i",flow_setkinetics(nn,k)); -} - -static PyObject* -py_flow_settransport(PyObject* self, PyObject* args) -{ - int nn,k,soret; - if (!PyArg_ParseTuple(args, "iii:flow_settransport", - &nn, &k, &soret)) { - return NULL; - } - return Py_BuildValue("i",flow_settransport(nn,k,soret)); -} - -static PyObject* -py_flow_setthermo(PyObject* self, PyObject* args) -{ - int nn,k; - if (!PyArg_ParseTuple(args, "ii:flow_setthermo", &nn, &k)) { - return NULL; - } - return Py_BuildValue("i",flow_setthermo(nn,k)); -} - -static PyObject* -py_flow_setpressure(PyObject* self, PyObject* args) -{ - int nn; - double p; - if (!PyArg_ParseTuple(args, "id:flow_setpressure", &nn, &p)) { - return NULL; - } - return Py_BuildValue("i",flow_setpressure(nn,p)); -} - -static PyObject* -py_flow_settemperature(PyObject* self, PyObject* args) -{ - int n, j; - double t; - if (!PyArg_ParseTuple(args, "iid:flow_settemperature", &n, &j, &t)) { - return NULL; - } - return Py_BuildValue("i",flow_settemperature(n,j,t)); -} - -static PyObject* -py_flow_setenergyfactor(PyObject* self, PyObject* args) -{ - int n; - double e; - if (!PyArg_ParseTuple(args, "id:flow_setenergyfactor", &n, &e)) { - return NULL; - } - return Py_BuildValue("i",flow_setenergyfactor(n,e)); -} - -static PyObject* -py_flow_setmassfraction(PyObject* self, PyObject* args) -{ - int n, j, k; - double y; - if (!PyArg_ParseTuple(args, "iiid:flow_setinlet_v", &n, &j, &k, &y)) { - return NULL; - } - return Py_BuildValue("i",flow_setmassfraction(n,j,k,y)); -} - -static PyObject* -py_flow_showsolution(PyObject* self, PyObject* args) -{ - int n; - char* fname; - PyObject* soln; - if (!PyArg_ParseTuple(args, "isO:flow_showsolution", &n, &fname, &soln)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)soln)->data; - return Py_BuildValue("i",flow_showsolution(n,fname,x)); -} - -static PyObject* -py_flow_solvespecies(PyObject* self, PyObject* args) -{ - int n, slen; - PyObject* s; - if (!PyArg_ParseTuple(args, "iiO:flow_solvespecies", &n, &slen, &s)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)s)->data; - for (int i = 0; i < slen; i++) { - if (x[i] <= 0.0) { - flow_fixspecies(n, i); - } else { - flow_solvespecies(n, i); - } - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_copy(PyObject* self, PyObject* args) -{ - int n; - PyObject* s, *snew; - if (!PyArg_ParseTuple(args, "iOO:copy", &n, &s, &snew)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)s)->data; - double* xnew = (double*)((PyArrayObject*)snew)->data; - for (int i = 0; i < n; i++) { - xnew[i] = x[i]; - } - return Py_BuildValue("i",0); -} - - -static PyObject* -py_flow_settolerances(PyObject* self, PyObject* args) -{ - int n, nr, na; - PyObject* prtol, *patol; - if (!PyArg_ParseTuple(args, "iiOiO:flow_solve", &n, &nr, &prtol, - &na, &patol)) { - return NULL; - } - double* rtol = (double*)((PyArrayObject*)prtol)->data; - double* atol = (double*)((PyArrayObject*)patol)->data; - int iok = flow_settolerances(n, nr, rtol, na, atol); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_flow_outputtec(PyObject* self, PyObject* args) -{ - int n; - PyObject* px; - char* fname, *title; - int zone; - if (!PyArg_ParseTuple(args, "iOssi:flow_outputtec", &n, &px, - &fname, &title, &zone)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)px)->data; - int iok = flow_outputtec(n, x, fname, title, zone); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_flow_resize(PyObject* self, PyObject* args) -{ - int n, points; - if (!PyArg_ParseTuple(args, "ii:flow_resize", &n, &points)) { - return NULL; - } - int iok = flow_resize(n, points); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_flow_energy(PyObject* self, PyObject* args) -{ - int n, j, flag, iok; - if (!PyArg_ParseTuple(args, "iii:flow_energy", &n, &j, &flag)) { - return NULL; - } - if (flag == 1) { - iok = flow_solveenergyeqn(n, j); - } else { - iok = flow_fixtemperature(n, j); - } - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_flow_setfixedpoint(PyObject* self, PyObject* args) -{ - int n, j0; - double t0; - if (!PyArg_ParseTuple(args, "iid:flow_setfixedpoint", &n, &j0, &t0)) { - return NULL; - } - int iok = flow_setfixedpoint(n, j0, t0); - return Py_BuildValue("i",iok); -} - -static PyObject* -py_flow_restore(PyObject* self, PyObject* args) -{ - int n, job, iz, isoln; - char* fname, *id; - PyArrayObject* pz, *psoln; - if (!PyArg_ParseTuple(args, "iiss:flow_restore", - &n, &job, &fname, &id)) { - return NULL; - } - int iok; - double* z=0, *soln=0; - iok = flow_restore(n, -1, fname, id, iz, z, isoln, soln); - if (iok < 0) { - return reportError(iok); - } - if (job < 0) { - return Py_BuildValue("(ii)",iz,isoln); - } -#ifdef HAS_NUMPY - npy_intp niz = iz; - pz = (PyArrayObject*)PyArray_SimpleNew(1, &niz, PyArray_DOUBLE); -#else - pz = (PyArrayObject*)PyArray_FromDims(1, &iz, PyArray_DOUBLE); -#endif -#ifdef HAS_NUMPY - npy_intp sdim[2]; - sdim[0] = iz; - sdim[1] = isoln/iz; - psoln = (PyArrayObject*)PyArray_SimpleNew(2, sdim, PyArray_DOUBLE); -#else - int sdim[2]; - sdim[0] = iz; - sdim[1] = isoln/iz; - psoln = (PyArrayObject*)PyArray_FromDims(2, sdim, PyArray_DOUBLE); -#endif - z = (double*)((PyArrayObject*)pz)->data; - soln = (double*)((PyArrayObject*)psoln)->data; - iok = flow_restore(n, 0, fname, id, iz, z, isoln, soln); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("(OO)",pz,psoln); -} - -static PyObject* -py_flow_setboundaries(PyObject* self, PyObject* args) -{ - int n, nleft, nright; - if (!PyArg_ParseTuple(args, "iii:flow_setboundaries", &n, &nleft, - &nright)) { - return NULL; - } - int iok = flow_setboundaries(n, nleft, nright); - return Py_BuildValue("i",iok); -} - - -/* flow boundary objects */ - - -static PyObject* -py_bdry_new(PyObject* self, PyObject* args) -{ - int itype, ip, kin; - if (!PyArg_ParseTuple(args, "iii:bdry_new", &itype, &ip, &kin)) { - return NULL; - } - int nn = bdry_new(itype,ip,kin); - if (nn < 0) { - return reportError(nn); - } - return Py_BuildValue("i",nn); -} - -static PyObject* -py_bdry_delete(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:bdry_delete", &n)) { - return NULL; - } - bdry_del(n); - return Py_BuildValue("i",0); -} - -static PyObject* -py_bdry_set(PyObject* self, PyObject* args) -{ - int n, i; - double v; - PyObject* px; - double* x; - if (!PyArg_ParseTuple(args, "iidO:bdry_set", &n, &i, &v, &px)) { - return NULL; - } - if (i < 4) { - bdry_set(n, i, &v); - } else { - x = (double*)((PyArrayObject*)px)->data; - bdry_set(n, i, x); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_onedim_new(PyObject* self, PyObject* args) -{ - int n; - PyObject* pydom, *pytype; - if (!PyArg_ParseTuple(args, "iOO:onedim_new", &n, &pydom, &pytype)) { - return NULL; - } - int* dom = (int*)((PyArrayObject*)pydom)->data; - int* typ = (int*)((PyArrayObject*)pytype)->data; - int nn = onedim_new(n, dom, typ); - if (nn == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",nn); -} - -static PyObject* -py_onedim_delete(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:onedim_delete", &n)) { - return NULL; - } - onedim_del(n); - return Py_BuildValue("i",0); -} - -static PyObject* -py_onedim_solve(PyObject* self, PyObject* args) -{ - int n, loglevel; - PyObject* s, *snew; - if (!PyArg_ParseTuple(args, "iOOi:onedim_solve", &n, &s, &snew, &loglevel)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)s)->data; - double* xnew = (double*)((PyArrayObject*)snew)->data; - int iok = onedim_solve(n,x,xnew,loglevel); - if (iok == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",iok); -} - - -static PyObject* -py_onedim_ssnorm(PyObject* self, PyObject* args) -{ - int n; - PyObject* ps, *pr; - if (!PyArg_ParseTuple(args, "iOO:flow_solve", &n, &ps, &pr)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)ps)->data; - double* r = (double*)((PyArrayObject*)pr)->data; - double ss = onedim_ssnorm(n,x,r); - return Py_BuildValue("d",ss); -} - -static PyObject* -py_onedim_setnewtonoptions(PyObject* self, PyObject* args) -{ - int n, age; - if (!PyArg_ParseTuple(args, "ii:onedim_setnewtonoptions", &n, &age)) { - return NULL; - } - int iok = onedim_setnewtonoptions(n, age); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_onedim_setsteadymode(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:onedim_setsteadymode", &n)) { - return NULL; - } - int iok = onedim_setsteadymode(n); - return Py_BuildValue("i",iok); -} - -static PyObject* -py_onedim_settransientmode(PyObject* self, PyObject* args) -{ - int n; - double dt; - PyArrayObject* px; - if (!PyArg_ParseTuple(args, "idO:onedim_settransientmode", &n, &dt, &px)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)px)->data; - int iok = onedim_settransientmode(n, dt, x); - return Py_BuildValue("i",iok); -} - - -static PyObject* -py_onedim_eval(PyObject* self, PyObject* args) -{ - int n; - PyObject* px, *pr; - if (!PyArg_ParseTuple(args, "iOO:onedim_eval", &n, &px, &pr)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)px)->data; - double* r = (double*)((PyArrayObject*)pr)->data; - int iok = onedim_eval(n, x, r); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_onedim_addflow(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:onedim_addflow", &n, &m)) { - return NULL; - } - int iok = onedim_addFlow(n, m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -// static PyObject* -// py_onedim_addsurf(PyObject *self, PyObject *args) -// { -// int n, m; -// if (!PyArg_ParseTuple(args, "ii:onedim_addflow", &n, &m)) -// return NULL; -// int iok = onedim_addSurf(n, m); -// if (iok < 0) return reportError(iok); -// return Py_BuildValue("i",iok); -// } - - -static PyObject* -py_onedim_resize(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:onedim_resize", &n)) { - return NULL; - } - int iok = onedim_resize(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_onedim_writestats(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:onedim_writeStats", &n)) { - return NULL; - } - int iok = onedim_writeStats(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_onedim_timestep(PyObject* self, PyObject* args) -{ - int n, nsteps, loglevel; - double dt; - PyObject* px, *pr; - if (!PyArg_ParseTuple(args, "iidOOi:onedim_timestep", &n, &nsteps, - &dt, &px, &pr, &loglevel)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)px)->data; - double* r = (double*)((PyArrayObject*)pr)->data; - double newdt = onedim_timestep(n, nsteps, dt, x, r, loglevel); - if (newdt < 0.0) { - return reportError(-1); - } - return Py_BuildValue("d",newdt); -} - -static PyObject* -py_onedim_save(PyObject* self, PyObject* args) -{ - int n; - char* fname, *id, *desc; - PyArrayObject* px; - if (!PyArg_ParseTuple(args, "isssO:onedim_save", &n, &fname, &id, &desc, &px)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)px)->data; - int iok = onedim_save(n, fname, id, desc, x); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - - diff --git a/src/python/ctfunc_methods.cpp b/src/python/ctfunc_methods.cpp deleted file mode 100644 index c94a9cb3e..000000000 --- a/src/python/ctfunc_methods.cpp +++ /dev/null @@ -1,96 +0,0 @@ - -static PyObject* -py_func_new(PyObject* self, PyObject* args) -{ - int type, n; - PyObject* c; - if (!PyArg_ParseTuple(args, "iiO:func_new", &type, &n, &c)) { - return NULL; - } - PyArrayObject* coeffs = (PyArrayObject*)c; - double* xd = (double*)coeffs->data; - size_t lenc = coeffs->dimensions[0]; - int nn = func_new(type, n, lenc, xd); - if (nn < 0) { - return reportError(nn); - } - return Py_BuildValue("i",nn); -} - -static PyObject* -py_func_newcombo(PyObject* self, PyObject* args) -{ - int type, n, m; - if (!PyArg_ParseTuple(args, "iii:func_newcombo", &type, &n, &m)) { - return NULL; - } - int nn = func_new(type, n, m, 0); - if (nn < 0) { - return reportError(nn); - } - return Py_BuildValue("i",nn); -} - -static PyObject* -py_func_derivative(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:func_derivative", &n)) { - return NULL; - } - int nn = func_derivative(n); - if (nn < 0) { - return reportError(nn); - } - return Py_BuildValue("i",nn); -} - -static PyObject* -py_func_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:func_del", &n)) { - return NULL; - } - int iok = func_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_func_value(PyObject* self, PyObject* args) -{ - int n; - double t; - if (!PyArg_ParseTuple(args, "id:func_value", &n, &t)) { - return NULL; - } - double r = func_value(n, t); - return Py_BuildValue("d",r); -} - - - -static PyObject* -py_func_write(PyObject* self, PyObject* args) -{ - int n; - char* arg; - char* nm; - int lennm; - if (!PyArg_ParseTuple(args, "iis:func_write", &n, &lennm, &arg)) { - return NULL; - } - nm = new char[lennm+1]; - int iok = func_write(n, lennm, arg, nm); - if (iok < 0) { - delete[] nm; - return reportError(iok); - } - PyObject* r = Py_BuildValue("s",nm); - delete[] nm; - return r; -} - diff --git a/src/python/ctfuncs.cpp b/src/python/ctfuncs.cpp deleted file mode 100644 index c3edc6344..000000000 --- a/src/python/ctfuncs.cpp +++ /dev/null @@ -1,107 +0,0 @@ - -// static PyObject * -// ct_buildSolutionFromXML(PyObject *self, PyObject *args) -// { -// int ixml, ith, ikin; -// char *src=0, *id=0; -// if (!PyArg_ParseTuple(args, "sisii:buildSolutionFromXML", &src, &ixml, -// &id, &ith, &ikin)) -// return NULL; -// int ok = buildSolutionFromXML(src, ixml, id, ith, ikin); -// if (ok == -1) { return reportCanteraError();} -// return Py_BuildValue("i",ok); -// } - -static PyObject* -ct_get_cantera_error(PyObject* self, PyObject* args) -{ - char* buf = new char[400]; - getCanteraError(400, buf); - PyObject* msg = Py_BuildValue("s",buf); - delete buf; - return msg; -} - -static PyObject* -ct_refcnt(PyObject* self, PyObject* args) -{ - PyObject* o; - if (!PyArg_ParseTuple(args, "O", &o)) { - return NULL; - } - return Py_BuildValue("i",o->ob_refcnt); -} - -// static PyObject * -// ct_print(PyObject *self, PyObject *args) -// { -// char* msg; -// if (!PyArg_ParseTuple(args, "s:print", &msg)) -// return NULL; -// printf(msg); -// return Py_BuildValue("i",0); -// } - -static PyObject* -ct_addDirectory(PyObject* self, PyObject* args) -{ - char* dir; - if (!PyArg_ParseTuple(args, "s:addDirectory", &dir)) { - return NULL; - } - size_t n = strlen(dir); - addCanteraDirectory(n, dir); - return Py_BuildValue("i",0); -} - -// static PyObject * -// ct_readlog(PyObject *self, PyObject *args) -// { -// char* msg = 0; -// int n = readlog(-1, msg); -// if (n > 0) { -// msg = new char[n+1]; -// readlog(n, msg); -// PyObject* r = Py_BuildValue("s",msg); -// return r; -// } -// else -// return Py_BuildValue("s",""); -//} - -static PyObject* -ct_ck2cti(PyObject* self, PyObject* args) -{ - int iok; - char* infile, *thermo, *tran, *idtag; - int debug, validate; - if (!PyArg_ParseTuple(args, "ssssii:ck2cti", &infile, - &thermo, &tran, &idtag, &debug, &validate)) { - return NULL; - } - iok = ck_to_cti(infile, thermo, tran, idtag, debug, validate); - if (iok == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -ct_writelogfile(PyObject* self, PyObject* args) -{ - int iok; - char* logfile; - if (!PyArg_ParseTuple(args, "s:writelogfile", &logfile)) { - return NULL; - } - iok = writelogfile(logfile); - if (iok == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",iok); -} - -static PyObject* ct_get_version(PyObject* self, PyObject* args) -{ - return Py_BuildValue("s",std::string(CANTERA_VERSION).c_str()); -} diff --git a/src/python/ctkinetics_methods.cpp b/src/python/ctkinetics_methods.cpp deleted file mode 100644 index bd4607563..000000000 --- a/src/python/ctkinetics_methods.cpp +++ /dev/null @@ -1,330 +0,0 @@ -/** - * @file ctkinetics_methods.cpp - * - */ -static PyObject* -kin_newFromXML(PyObject* self, PyObject* args) -{ - int mxml, iphase, neighbor1, neighbor2, neighbor3, neighbor4; - if (!PyArg_ParseTuple(args, "iiiiii:newFromXML", &mxml, - &iphase, &neighbor1, &neighbor2, &neighbor3, &neighbor4)) { - return NULL; - } - int n = int(newKineticsFromXML(mxml, iphase, neighbor1, neighbor2, - neighbor3, neighbor4)); - if (n < 0) { - return reportError(n); - } - return Py_BuildValue("i",n); -} - -static PyObject* -kin_delete(PyObject* self, PyObject* args) -{ - int kin; - if (!PyArg_ParseTuple(args, "i:kin_delete", &kin)) { - return NULL; - } - delKinetics(kin); - return Py_BuildValue("i",0); -} - -static PyObject* -kin_phase(PyObject* self, PyObject* args) -{ - int kin, n; - if (!PyArg_ParseTuple(args, "ii:kin_phase", &kin, &n)) { - return NULL; - } - return Py_BuildValue("i",kin_phase(kin, n)); -} - -static PyObject* -kin_nspecies(PyObject* self, PyObject* args) -{ - int kin; - if (!PyArg_ParseTuple(args, "i:kin_nspecies", &kin)) { - return NULL; - } - return Py_BuildValue("i",kin_nSpecies(kin)); -} - -static PyObject* -kin_rstoichcoeff(PyObject* self, PyObject* args) -{ - int kin, i, k; - if (!PyArg_ParseTuple(args, "iii:kin_rstoichcoeff", &kin, &k, &i)) { - return NULL; - } - return Py_BuildValue("d",kin_reactantStoichCoeff(kin, k, i)); -} - -static PyObject* -kin_pstoichcoeff(PyObject* self, PyObject* args) -{ - int kin, i, k; - if (!PyArg_ParseTuple(args, "iii:kin_pstoichcoeff", &kin, &k, &i)) { - return NULL; - } - return Py_BuildValue("d",kin_productStoichCoeff(kin, k, i)); -} - -static PyObject* -kin_nrxns(PyObject* self, PyObject* args) -{ - int kin; - if (!PyArg_ParseTuple(args, "i:kin_nreactions", &kin)) { - return NULL; - } - return Py_BuildValue("i",kin_nReactions(kin)); -} - -static PyObject* -kin_nPhases(PyObject* self, PyObject* args) -{ - int kin; - if (!PyArg_ParseTuple(args, "i:kin_nPhases", &kin)) { - return NULL; - } - return Py_BuildValue("i",kin_nPhases(kin)); -} - -static PyObject* -kin_phaseIndex(PyObject* self, PyObject* args) -{ - int kin; - char* ph; - if (!PyArg_ParseTuple(args, "is:kin_phaseIndex", &kin, &ph)) { - return NULL; - } - return Py_BuildValue("i",kin_phaseIndex(kin, ph)); -} - -static PyObject* -kin_reactionPhaseIndex(PyObject* self, PyObject* args) -{ - int kin; - if (!PyArg_ParseTuple(args, "i:kin_reactionPhaseIndex", &kin)) { - return NULL; - } - return Py_BuildValue("i",kin_reactionPhaseIndex(kin)); -} - -static PyObject* -kin_isrev(PyObject* self, PyObject* args) -{ - int kin, i; - if (!PyArg_ParseTuple(args, "ii:kin_isrev", &kin, &i)) { - return NULL; - } - return Py_BuildValue("i",kin_isReversible(kin,i)); -} - -static PyObject* -kin_rxntype(PyObject* self, PyObject* args) -{ - int kin, i; - if (!PyArg_ParseTuple(args, "ii:kin_rxntype", &kin, &i)) { - return NULL; - } - return Py_BuildValue("i",kin_reactionType(kin,i)); -} - -static PyObject* -kin_multiplier(PyObject* self, PyObject* args) -{ - int kin, i; - if (!PyArg_ParseTuple(args, "ii:kin_multiplier", &kin, &i)) { - return NULL; - } - return Py_BuildValue("d",kin_multiplier(kin,i)); -} - -static PyObject* -kin_setMultiplier(PyObject* self, PyObject* args) -{ - int kin, i; - double v; - if (!PyArg_ParseTuple(args, "iid:kin_setMultiplier", &kin, &i, &v)) { - return NULL; - } - return Py_BuildValue("i",kin_setMultiplier(kin,i,v)); -} - - -static PyObject* -kin_type(PyObject* self, PyObject* args) -{ - int kin; - if (!PyArg_ParseTuple(args, "i:kin_type", &kin)) { - return NULL; - } - return Py_BuildValue("i",kin_type(kin)); -} - -static PyObject* -kin_start(PyObject* self, PyObject* args) -{ - int kin, p; - if (!PyArg_ParseTuple(args, "ii:kin_start", &kin, &p)) { - return NULL; - } - return Py_BuildValue("i",kin_start(kin,p)); -} - -static PyObject* -kin_speciesIndex(PyObject* self, PyObject* args) -{ - int kin; - char* nm, *ph; - if (!PyArg_ParseTuple(args, "iss:kin_speciesIndex", &kin, &nm, &ph)) { - return NULL; - } - return Py_BuildValue("i",kin_speciesIndex(kin,nm,ph)); -} - -static PyObject* -kin_advanceCoverages(PyObject* self, PyObject* args) -{ - int kin; - double dt; - if (!PyArg_ParseTuple(args, "id:kin_advanceCoverages", &kin, &dt)) { - return NULL; - } - int iok = kin_advanceCoverages(kin, dt); - if (iok < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",0); -} - -static PyObject* -kin_getarray(PyObject* self, PyObject* args) -{ - int kin; - int job; - - if (!PyArg_ParseTuple(args, "ii:kin_getarray", &kin, &job)) { - return NULL; - } - - // array attributes - int iok = -22; - size_t nrxns = kin_nReactions(kin); - size_t nsp = kin_nSpecies(kin); - size_t ix; - if (job < 45 || job >= 90) { - ix = nrxns; - } else { - ix = nsp; - } - -#ifdef HAS_NUMPY - npy_intp nix = ix; - PyArrayObject* x = (PyArrayObject*)PyArray_SimpleNew(1, &nix, PyArray_DOUBLE); -#else - int nix = int(ix); - PyArrayObject* x = - (PyArrayObject*)PyArray_FromDims(1, &nix, PyArray_DOUBLE); -#endif - double* xd = (double*)x->data; - - switch (job) { - case 10: - iok = kin_getFwdRatesOfProgress(kin, nrxns, xd); - break; - case 20: - iok = kin_getRevRatesOfProgress(kin, nrxns, xd); - break; - case 30: - iok = kin_getNetRatesOfProgress(kin, nrxns, xd); - break; - case 32: - iok = kin_getActivationEnergies(kin, nrxns, xd); - break; - case 34: - iok = kin_getFwdRateConstants(kin, nrxns, xd); - break; - case 35: - iok = kin_getRevRateConstants(kin, 1, nrxns, xd); - break; - case 36: - iok = kin_getRevRateConstants(kin, 0, nrxns, xd); - break; - case 40: - iok = kin_getEquilibriumConstants(kin, nrxns, xd); - break; - case 50: - iok = kin_getCreationRates(kin, nsp, xd); - break; - case 60: - iok = kin_getDestructionRates(kin, nsp, xd); - break; - case 70: - iok = kin_getNetProductionRates(kin, nsp, xd); - break; - case 80: - iok = kin_getSourceTerms(kin, nsp, xd); - break; - case 90: - iok = kin_getDelta(kin, 0, nrxns, xd); - break; - case 91: - iok = kin_getDelta(kin, 1, nrxns, xd); - break; - case 92: - iok = kin_getDelta(kin, 2, nrxns, xd); - break; - case 93: - iok = kin_getDelta(kin, 3, nrxns, xd); - break; - case 94: - iok = kin_getDelta(kin, 4, nrxns, xd); - break; - case 95: - iok = kin_getDelta(kin, 5, nrxns, xd); - break; - default: - ; - } - if (iok >= 0) { - return PyArray_Return(x); - } else { - return reportError(iok); - } -} - - - -// string attributes -static PyObject* -kin_getstring(PyObject* self, PyObject* args) -{ - int kin, job, i, iok = -3; - int buflen; - char* output_buf = 0; - if (!PyArg_ParseTuple(args, "iii:kin_getstring", &kin, &job, &i)) { - return NULL; - } - switch (job) { - case 1: - buflen = 80; - output_buf = new char[buflen]; - iok = kin_getReactionString(kin, i, buflen, output_buf); - break; - default: - iok = -10; - } - if (iok >= 0) { - PyObject* str = Py_BuildValue("s",output_buf); - delete output_buf; - return str; - } - delete output_buf; - if (iok == -1) { - return reportCanteraError(); - } else { - PyErr_SetString(ErrorObject,"Unknown string attribute"); - return NULL; - } -} diff --git a/src/python/ctmultiphase_methods.cpp b/src/python/ctmultiphase_methods.cpp deleted file mode 100644 index e055c7c36..000000000 --- a/src/python/ctmultiphase_methods.cpp +++ /dev/null @@ -1,468 +0,0 @@ - -static PyObject* -py_mix_new(PyObject* self, PyObject* args) -{ - int _val; - _val = mix_new(); - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_del(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_del", &i)) { - return NULL; - } - - _val = mix_del(i); - if (int(_val) < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_addPhase(PyObject* self, PyObject* args) -{ - int _val; - int i; - int j; - double moles; - if (!PyArg_ParseTuple(args, "iid:mix_addPhase", &i, &j, &moles)) { - return NULL; - } - - _val = mix_addPhase(i,j,moles); - if (int(_val) < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_init(PyObject* self, PyObject* args) -{ - int i; - int _val; - if (!PyArg_ParseTuple(args, "i:mix_init", &i)) { - return NULL; - } - - _val = mix_init(i); - if (_val < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_nElements(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_nElements", &i)) { - return NULL; - } - - _val = int(mix_nElements(i)); - if (_val <= -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_mix_elementIndex(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* name; - if (!PyArg_ParseTuple(args, "is:mix_elementIndex", &i, &name)) { - return NULL; - } - - _val = int(mix_elementIndex(i,name)); - if (_val <= -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_mix_nSpecies(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_nSpecies", &i)) { - return NULL; - } - - _val = int(mix_nSpecies(i)); - if (_val <= -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_mix_speciesIndex(PyObject* self, PyObject* args) -{ - size_t _val; - int i, k, p; - if (!PyArg_ParseTuple(args, "iii:mix_speciesIndex", &i, &k, &p)) { - return NULL; - } - - _val = mix_speciesIndex(i,k,p); - if (int(_val) <= -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_mix_nAtoms(PyObject* self, PyObject* args) -{ - double _val; - int i; - int k; - int m; - if (!PyArg_ParseTuple(args, "iii:mix_nAtoms", &i, &k, &m)) { - return NULL; - } - - _val = mix_nAtoms(i,k,m); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - -static PyObject* -py_mix_setTemperature(PyObject* self, PyObject* args) -{ - int _val; - int i; - double t; - if (!PyArg_ParseTuple(args, "id:mix_setTemperature", &i, &t)) { - return NULL; - } - - _val = mix_setTemperature(i,t); - if (int(_val) <= -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_minTemp(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_minTemp", &i)) { - return NULL; - } - - _val = mix_minTemp(i); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_maxTemp(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_maxTemp", &i)) { - return NULL; - } - - _val = mix_maxTemp(i); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_charge(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_charge", &i)) { - return NULL; - } - - _val = mix_charge(i); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_phaseCharge(PyObject* self, PyObject* args) -{ - double _val; - int i; - int p; - if (!PyArg_ParseTuple(args, "ii:mix_phaseCharge", &i, &p)) { - return NULL; - } - - _val = mix_phaseCharge(i,p); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_temperature(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_temperature", &i)) { - return NULL; - } - - _val = mix_temperature(i); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_setPressure(PyObject* self, PyObject* args) -{ - int _val; - int i; - double p; - if (!PyArg_ParseTuple(args, "id:mix_setPressure", &i, &p)) { - return NULL; - } - - _val = mix_setPressure(i,p); - if (int(_val) <= -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_pressure(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:mix_pressure", &i)) { - return NULL; - } - - _val = mix_pressure(i); - if (int(_val) <= -1) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - -static PyObject* -py_mix_phaseMoles(PyObject* self, PyObject* args) -{ - double _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "ii:mix_phaseMoles", &i, &n)) { - return NULL; - } - - _val = mix_phaseMoles(i,n); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_setPhaseMoles(PyObject* self, PyObject* args) -{ - int _val; - int i; - int n; - double v; - if (!PyArg_ParseTuple(args, "iid:mix_setPhaseMoles", &i, &n, &v)) { - return NULL; - } - - _val = mix_setPhaseMoles(i,n,v); - if (int(_val) < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_speciesMoles(PyObject* self, PyObject* args) -{ - double _val; - int i; - int k; - if (!PyArg_ParseTuple(args, "ii:mix_speciesMoles", &i, &k)) { - return NULL; - } - - _val = mix_speciesMoles(i,k); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_elementMoles(PyObject* self, PyObject* args) -{ - double _val; - int i; - int m; - if (!PyArg_ParseTuple(args, "ii:mix_elementMoles", &i, &m)) { - return NULL; - } - - _val = mix_elementMoles(i,m); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_setMoles(PyObject* self, PyObject* args) -{ - int _val; - int i; - PyObject* n; - if (!PyArg_ParseTuple(args, "iO:mix_setMoles", &i, &n)) { - return NULL; - } - - - PyArrayObject* n_array = (PyArrayObject*)n; - double* n_data = (double*)n_array->data; - size_t n_len = n_array->dimensions[0]; - - _val = mix_setMoles(i,n_len,n_data); - if (int(_val) < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_mix_setMolesByName(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* n; - if (!PyArg_ParseTuple(args, "is:mix_setMolesByName", &i, &n)) { - return NULL; - } - - _val = mix_setMolesByName(i,n); - if (int(_val) < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_mix_equilibrate(PyObject* self, PyObject* args) -{ - double _val; - int i; - char* XY; - double err; - int maxsteps, maxiter, loglevel; - if (!PyArg_ParseTuple(args, "isdiii:mix_equilibrate", &i, &XY, &err, - &maxsteps, &maxiter, &loglevel)) { - return NULL; - } - - _val = mix_equilibrate(i,XY,err,maxsteps,maxiter,loglevel); - if (int(_val) == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_mix_vcs_equilibrate(PyObject* self, PyObject* args) -{ - double _val; - int i; - char* XY; - int estimateEquil; - int printLvl; - int solver; - double rtol; - int maxsteps; - int maxiter; - int loglevel; - if (!PyArg_ParseTuple(args, "isiiidiii:mix_vcs_equilibrate", &i, &XY, - &estimateEquil, &printLvl, &solver, - &rtol, &maxsteps, &maxiter, &loglevel)) { - return NULL; - } - - _val = mix_vcs_equilibrate(i, XY, estimateEquil, printLvl, solver, - rtol, maxsteps, maxiter, loglevel); - - if (int(_val) == ERR) { - return reportCanteraError(); - } - return Py_BuildValue("d", _val); -} - - -static PyObject* -py_mix_getChemPotentials(PyObject* self, PyObject* args) -{ - int i; - int _val; - PyObject* mu; - if (!PyArg_ParseTuple(args, "iO:mix_getChemPotentials", &i, &mu)) { - return NULL; - } - - PyArrayObject* mu_array = (PyArrayObject*)mu; - double* mu_data = (double*)mu_array->data; - size_t mu_len = mu_array->dimensions[0]; - - _val = mix_getChemPotentials(i, mu_len, mu_data); - if (int(_val) < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - diff --git a/src/python/ctonedim_methods.cpp b/src/python/ctonedim_methods.cpp deleted file mode 100644 index 4c80f3790..000000000 --- a/src/python/ctonedim_methods.cpp +++ /dev/null @@ -1,1214 +0,0 @@ - -#include - -static PyObject* -py_domain_clear(PyObject* self, PyObject* args) -{ - int _val; - _val = domain_clear(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_del(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:domain_del", &i)) { - return NULL; - } - - _val = domain_del(i); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_type(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:domain_type", &i)) { - return NULL; - } - - _val = domain_type(i); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_index(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:domain_index", &i)) { - return NULL; - } - - _val = int(domain_index(i)); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_nComponents(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:domain_nComponents", &i)) { - return NULL; - } - - _val = int(domain_nComponents(i)); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_nPoints(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:domain_nPoints", &i)) { - return NULL; - } - - _val = int(domain_nPoints(i)); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_componentName(PyObject* self, PyObject* args) -{ - int _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "ii:domain_componentName", &i, &n)) { - return NULL; - } - - int nameout_sz = 80; - char* nameout = new char[nameout_sz]; - - _val = domain_componentName(i,n,nameout_sz,nameout); - PyObject* _ret = Py_BuildValue("s",nameout); - delete[] nameout; - if (int(_val) == -1) { - return reportCanteraError(); - } - return _ret; - -} - - -static PyObject* -py_domain_componentIndex(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* name; - if (!PyArg_ParseTuple(args, "is:domain_componentIndex", &i, &name)) { - return NULL; - } - - _val = int(domain_componentIndex(i,name)); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_setBounds(PyObject* self, PyObject* args) -{ - int _val; - int i; - int n; - double lower; - double upper; - if (!PyArg_ParseTuple(args, "iidd:domain_setBounds", &i, &n, &lower, &upper)) { - return NULL; - } - - _val = domain_setBounds(i,n,lower,upper); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_lowerBound(PyObject* self, PyObject* args) -{ - double _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "ii:domain_lowerBound", &i, &n)) { - return NULL; - } - - _val = domain_lowerBound(i,n); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_domain_upperBound(PyObject* self, PyObject* args) -{ - double _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "ii:domain_upperBound", &i, &n)) { - return NULL; - } - - _val = domain_upperBound(i,n); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_domain_setTolerances(PyObject* self, PyObject* args) -{ - int _val; - int i; - int n; - double rtol, atol; - int itime; - if (!PyArg_ParseTuple(args, "iiddi:domain_setTolerances", &i, &n, &rtol, &atol, &itime)) { - return NULL; - } - - _val = domain_setTolerances(i,n, rtol, atol,itime); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_rtol(PyObject* self, PyObject* args) -{ - double _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "ii:domain_rtol", &i, &n)) { - return NULL; - } - - _val = domain_rtol(i,n); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_domain_atol(PyObject* self, PyObject* args) -{ - double _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "ii:domain_atol", &i, &n)) { - return NULL; - } - - _val = domain_atol(i,n); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_domain_setupGrid(PyObject* self, PyObject* args) -{ - int _val; - int i; - PyObject* grid; - if (!PyArg_ParseTuple(args, "iO:domain_setupGrid", &i, &grid)) { - return NULL; - } - - - PyArrayObject* grid_array = (PyArrayObject*) - PyArray_ContiguousFromObject(grid, PyArray_DOUBLE, 1, 1); - double* grid_data = (double*)(grid_array->data); - size_t grid_len = grid_array->dimensions[0]; - - _val = domain_setupGrid(i,grid_len,grid_data); - Py_DECREF(grid_array); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_setID(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* id; - if (!PyArg_ParseTuple(args, "is:domain_setID", &i, &id)) { - return NULL; - } - - _val = domain_setID(i,id); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_setDesc(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* desc; - if (!PyArg_ParseTuple(args, "is:domain_setDesc", &i, &desc)) { - return NULL; - } - - _val = domain_setDesc(i,desc); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_inlet_setSpreadRate(PyObject* self, PyObject* args) -{ - int _val; - int i; - double v; - if (!PyArg_ParseTuple(args, "id:inlet_setSpreadRate", &i, &v)) { - return NULL; - } - - _val = inlet_setSpreadRate(i,v); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_domain_grid(PyObject* self, PyObject* args) -{ - double _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "ii:domain_grid", &i, &n)) { - return NULL; - } - - _val = domain_grid(i,n); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_bdry_setMdot(PyObject* self, PyObject* args) -{ - int _val; - int i; - double mdot; - if (!PyArg_ParseTuple(args, "id:bdry_setMdot", &i, &mdot)) { - return NULL; - } - - _val = bdry_setMdot(i,mdot); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_bdry_setTemperature(PyObject* self, PyObject* args) -{ - int _val; - int i; - double t; - if (!PyArg_ParseTuple(args, "id:bdry_setTemperature", &i, &t)) { - return NULL; - } - - _val = bdry_setTemperature(i,t); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_bdry_setMoleFractions(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* x; - if (!PyArg_ParseTuple(args, "is:bdry_setMoleFractions", &i, &x)) { - return NULL; - } - - _val = bdry_setMoleFractions(i,x); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_bdry_temperature(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:bdry_temperature", &i)) { - return NULL; - } - - _val = bdry_temperature(i); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_bdry_massFraction(PyObject* self, PyObject* args) -{ - double _val; - int i; - int k; - if (!PyArg_ParseTuple(args, "ii:bdry_massFraction", &i, &k)) { - return NULL; - } - - _val = bdry_massFraction(i,k); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_bdry_mdot(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:bdry_mdot", &i)) { - return NULL; - } - - _val = bdry_mdot(i); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_reactingsurf_setkineticsmgr(PyObject* self, PyObject* args) -{ - int _val; - int i; - int j; - if (!PyArg_ParseTuple(args, "ii:reactingsurf_setkineticsmgr", &i, &j)) { - return NULL; - } - - _val = reactingsurf_setkineticsmgr(i,j); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_reactingsurf_enableCoverageEqs(PyObject* self, PyObject* args) -{ - int _val; - int i; - int onoff; - if (!PyArg_ParseTuple(args, "ii:reactingsurf_enableCoverageEqs", &i, &onoff)) { - return NULL; - } - - _val = reactingsurf_enableCoverageEqs(i,onoff); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_inlet_new(PyObject* self, PyObject* args) -{ - int _val; - _val = inlet_new(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_outlet_new(PyObject* self, PyObject* args) -{ - int _val; - _val = outlet_new(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_outletres_new(PyObject* self, PyObject* args) -{ - int _val; - _val = outletres_new(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_symm_new(PyObject* self, PyObject* args) -{ - int _val; - _val = symm_new(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_surf_new(PyObject* self, PyObject* args) -{ - int _val; - _val = surf_new(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_reactingsurf_new(PyObject* self, PyObject* args) -{ - int _val; - _val = reactingsurf_new(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_stflow_new(PyObject* self, PyObject* args) -{ - int _val; - int iph; - int ikin; - int itr; - int itype; - if (!PyArg_ParseTuple(args, "iiii:stflow_new", &iph, &ikin, &itr, &itype)) { - return NULL; - } - - _val = stflow_new(iph,ikin,itr,itype); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_stflow_setTransport(PyObject* self, PyObject* args) -{ - int _val; - int i, itr, isoret; - if (!PyArg_ParseTuple(args, "iii:stflow_setTransport", &i, &itr, &isoret)) { - return NULL; - } - - _val = stflow_setTransport(i,itr, isoret); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_stflow_enableSoret(PyObject* self, PyObject* args) -{ - int _val; - int i, isoret; - if (!PyArg_ParseTuple(args, "ii:stflow_enableSoret", &i, &isoret)) { - return NULL; - } - - _val = stflow_enableSoret(i,isoret); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_stflow_setPressure(PyObject* self, PyObject* args) -{ - int _val; - int i; - double p; - if (!PyArg_ParseTuple(args, "id:stflow_setPressure", &i, &p)) { - return NULL; - } - - _val = stflow_setPressure(i,p); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_stflow_pressure(PyObject* self, PyObject* args) -{ - double _val; - int i; - int n; - if (!PyArg_ParseTuple(args, "i:stflow_pressure", &i)) { - return NULL; - } - - _val = stflow_pressure(i); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - -static PyObject* -py_stflow_setFixedTempProfile(PyObject* self, PyObject* args) -{ - int _val; - int i; - PyObject* pos; - PyObject* temp; - if (!PyArg_ParseTuple(args, "iOO:stflow_setFixedTempProfile", &i, &pos, &temp)) { - return NULL; - } - - - PyArrayObject* pos_array = (PyArrayObject*) - PyArray_ContiguousFromObject(pos, PyArray_DOUBLE, 1, 1); - double* pos_data = (double*)(pos_array->data); - size_t pos_len = pos_array->dimensions[0]; - - - PyArrayObject* temp_array = (PyArrayObject*) - PyArray_ContiguousFromObject(temp, PyArray_DOUBLE, 1, 1); - - - double* temp_data = (double*)(temp_array->data); - size_t temp_len = temp_array->dimensions[0]; - - _val = stflow_setFixedTempProfile(i,pos_len,pos_data,temp_len,temp_data); - Py_DECREF(pos_array); - Py_DECREF(temp_array); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_stflow_solveSpeciesEqs(PyObject* self, PyObject* args) -{ - int _val; - int i; - int flag; - if (!PyArg_ParseTuple(args, "ii:stflow_solveSpeciesEqs", &i, &flag)) { - return NULL; - } - - _val = stflow_solveSpeciesEqs(i,flag); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_stflow_solveEnergyEqn(PyObject* self, PyObject* args) -{ - int _val; - int i; - int flag; - if (!PyArg_ParseTuple(args, "ii:stflow_solveEnergyEqn", &i, &flag)) { - return NULL; - } - - _val = stflow_solveEnergyEqn(i,flag); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_clear(PyObject* self, PyObject* args) -{ - int _val; - _val = sim1D_clear(); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_new(PyObject* self, PyObject* args) -{ - int _val; - PyObject* domains; - if (!PyArg_ParseTuple(args, "O:sim1D_new", &domains)) { - return NULL; - } - - // Assuming this is screwed up too - //PyArrayObject* domains_array = (PyArrayObject*) - // PyArray_ContiguousFromObject(domains, PyArray_INT, 1, 1); - // int* domains_data = (int*)(domains_array->data); - PyArrayObject* domains_array = (PyArrayObject*) - PyArray_ContiguousFromObject(domains, PyArray_DOUBLE, 1, 1); - void* nTMPv = (void*)(domains_array->data); - double* dd_data = (double*) nTMPv; - size_t domains_len = domains_array->dimensions[0]; - - int* domains_data = (int*) malloc(sizeof(int) * domains_len); - for (size_t i = 0; i < domains_len; i++) { - domains_data[i] = (int) dd_data[i]; - } - - _val = sim1D_new(domains_len, domains_data); - - free(domains_data); - Py_DECREF(domains_array); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_del(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:sim1D_del", &i)) { - return NULL; - } - - _val = sim1D_del(i); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setValue(PyObject* self, PyObject* args) -{ - int _val; - int i; - int dom; - int comp; - int localPoint; - double value; - if (!PyArg_ParseTuple(args, "iiiid:sim1D_setValue", &i, &dom, &comp, &localPoint, &value)) { - return NULL; - } - - _val = sim1D_setValue(i,dom,comp,localPoint,value); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setProfile(PyObject* self, PyObject* args) -{ - int _val; - int i; - int dom; - int comp; - PyObject* pos; - PyObject* v; - if (!PyArg_ParseTuple(args, "iiiOO:sim1D_setProfile", &i, &dom, &comp, &pos, &v)) { - return NULL; - } - - - PyArrayObject* pos_array = (PyArrayObject*) - PyArray_ContiguousFromObject(pos, PyArray_DOUBLE, 1, 1); - double* pos_data = (double*)(pos_array->data); - size_t pos_len = pos_array->dimensions[0]; - - - PyArrayObject* v_array = (PyArrayObject*) - PyArray_ContiguousFromObject(v, PyArray_DOUBLE, 1, 1); - double* v_data = (double*)(v_array->data); - size_t v_len = v_array->dimensions[0]; - - _val = sim1D_setProfile(i,dom,comp,pos_len,pos_data,v_len,v_data); - Py_DECREF(pos_array); - Py_DECREF(v_array); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setFlatProfile(PyObject* self, PyObject* args) -{ - int _val; - int i; - int dom; - int comp; - double v; - if (!PyArg_ParseTuple(args, "iiid:sim1D_setFlatProfile", &i, &dom, &comp, &v)) { - return NULL; - } - - _val = sim1D_setFlatProfile(i,dom,comp,v); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_showSolution(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* fname; - if (!PyArg_ParseTuple(args, "is:sim1D_showSolution", &i, &fname)) { - return NULL; - } - - _val = sim1D_showSolution(i,fname); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setTimeStep(PyObject* self, PyObject* args) -{ - int _val; - int i; - double stepsize; - PyObject* nsteps; - if (!PyArg_ParseTuple(args, "idO:sim1D_setTimeStep", &i, &stepsize, &nsteps)) { - - return NULL; - } - - // Found that the PyArray_INT had to be replaced by PyArray_DOUBLE - // in the call below. This needs exploring. - // PyArrayObject* nsteps_array = (PyArrayObject*) - // PyArray_ContiguousFromObject(nsteps, PyArray_INT, 1, 1); - PyArrayObject* nsteps_array = (PyArrayObject*) - PyArray_ContiguousFromObject(nsteps, PyArray_DOUBLE, 1, 1); - - void* nTMPv = (void*)(nsteps_array->data); - double* nsteps_data = (double*) nTMPv; - size_t nsteps_len = nsteps_array->dimensions[0]; - - int* nsteps_datai = (int*) malloc(sizeof(int) * nsteps_len); - for (size_t i = 0; i < nsteps_len; i++) { - nsteps_datai[i] = (int) nsteps_data[i]; - } - _val = sim1D_setTimeStep(i, stepsize, nsteps_len, nsteps_datai); - free(nsteps_datai); - - Py_DECREF(nsteps_array); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_solve(PyObject* self, PyObject* args) -{ - int _val; - int i; - int loglevel; - int refine_grid; - if (!PyArg_ParseTuple(args, "iii:sim1D_solve", &i, &loglevel, &refine_grid)) { - return NULL; - } - - _val = sim1D_solve(i,loglevel,refine_grid); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_refine(PyObject* self, PyObject* args) -{ - int _val; - int i; - int loglevel; - if (!PyArg_ParseTuple(args, "ii:sim1D_refine", &i, &loglevel)) { - return NULL; - } - - _val = sim1D_refine(i,loglevel); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setRefineCriteria(PyObject* self, PyObject* args) -{ - int _val; - int i; - int dom; - double ratio; - double slope; - double curve; - double prune; - if (!PyArg_ParseTuple(args, "iidddd:sim1D_setRefineCriteria", &i, &dom, &ratio, &slope, &curve, &prune)) { - return NULL; - } - - _val = sim1D_setRefineCriteria(i,dom,ratio,slope,curve,prune); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_sim1D_setGridMin(PyObject* self, PyObject* args) -{ - int _val; - int i; - int dom; - double gridmin; - if (!PyArg_ParseTuple(args, "iid:sim1D_setGridMin", &i, &dom, &gridmin)) { - return NULL; - } - - _val = sim1D_setGridMin(i,dom,gridmin); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_sim1D_getInitialSoln(PyObject* self, PyObject* args) -{ - int i, iok; - if (!PyArg_ParseTuple(args, "i:sim1D_getInitialSoln", &i)) { - return NULL; - } - - iok = sim1D_getInitialSoln(i); - if (iok == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_sim1D_save(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* fname; - char* id; - char* desc; - if (!PyArg_ParseTuple(args, "isss:sim1D_save", &i, &fname, &id, &desc)) { - return NULL; - } - - _val = sim1D_save(i,fname,id,desc); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_restore(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* fname; - char* id; - if (!PyArg_ParseTuple(args, "iss:sim1D_restore", &i, &fname, &id)) { - return NULL; - } - - _val = sim1D_restore(i,fname,id); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_writeStats(PyObject* self, PyObject* args) -{ - int _val; - int i; - int printTime; - if (!PyArg_ParseTuple(args, "ii:sim1D_writeStats", &i, &printTime)) { - return NULL; - } - _val = sim1D_writeStats(i, printTime); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_domainIndex(PyObject* self, PyObject* args) -{ - int _val; - int i; - char* name; - if (!PyArg_ParseTuple(args, "is:sim1D_domainIndex", &i, &name)) { - return NULL; - } - - _val = sim1D_domainIndex(i,name); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_value(PyObject* self, PyObject* args) -{ - double _val; - int i; - int idom; - int icomp; - int localPoint; - if (!PyArg_ParseTuple(args, "iiii:sim1D_value", &i, &idom, &icomp, - &localPoint)) { - return NULL; - } - - _val = sim1D_value(i,idom,icomp,localPoint); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_sim1D_workValue(PyObject* self, PyObject* args) -{ - double _val; - int i; - int idom; - int icomp; - int localPoint; - if (!PyArg_ParseTuple(args, "iiii:sim1D_workValue", &i, &idom, &icomp, &localPoint)) { - return NULL; - } - - _val = sim1D_workValue(i,idom,icomp,localPoint); - if (_val == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_sim1D_eval(PyObject* self, PyObject* args) -{ - int _val; - int i; - double rdt; - int count; - if (!PyArg_ParseTuple(args, "idi:sim1D_eval", &i, &rdt, &count)) { - return NULL; - } - - _val = sim1D_eval(i,rdt,count); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setMaxJacAge(PyObject* self, PyObject* args) -{ - int _val; - int i; - int ss_age; - int ts_age; - if (!PyArg_ParseTuple(args, "iii:sim1D_setMaxJacAge", &i, &ss_age, &ts_age)) { - return NULL; - } - - _val = sim1D_setMaxJacAge(i,ss_age,ts_age); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_timeStepFactor(PyObject* self, PyObject* args) -{ - int _val; - int i; - double tfactor; - if (!PyArg_ParseTuple(args, "id:sim1D_timeStepFactor", &i, &tfactor)) { - return NULL; - } - - _val = sim1D_timeStepFactor(i,tfactor); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setTimeStepLimits(PyObject* self, PyObject* args) -{ - int _val; - int i; - double tsmin; - double tsmax; - if (!PyArg_ParseTuple(args, "idd:sim1D_setTimeStepLimits", &i, &tsmin, &tsmax)) { - return NULL; - } - - _val = sim1D_setTimeStepLimits(i,tsmin,tsmax); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_sim1D_setFixedTemperature(PyObject* self, PyObject* args) -{ - int _val; - int i; - double temp; - if (!PyArg_ParseTuple(args, "id:sim1D_setFixedTemperature", &i, &temp)) { - return NULL; - } - _val = sim1D_setFixedTemperature(i,temp); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - diff --git a/src/python/ctphase_methods.cpp b/src/python/ctphase_methods.cpp deleted file mode 100644 index b9d7c975f..000000000 --- a/src/python/ctphase_methods.cpp +++ /dev/null @@ -1,359 +0,0 @@ - -static PyObject* -py_temperature(PyObject* self, PyObject* args) -{ - int ph; - if (!PyArg_ParseTuple(args, "i:py_temperature", &ph)) { - return NULL; - } - return Py_BuildValue("d",phase_temperature(ph)); -} - -static PyObject* -py_density(PyObject* self, PyObject* args) -{ - int ph; - if (!PyArg_ParseTuple(args, "i:py_density", &ph)) { - return NULL; - } - return Py_BuildValue("d",phase_density(ph)); -} - -static PyObject* -py_molardensity(PyObject* self, PyObject* args) -{ - int ph; - if (!PyArg_ParseTuple(args, "i:py_molardensity", &ph)) { - return NULL; - } - return Py_BuildValue("d",phase_molarDensity(ph)); -} - -static PyObject* -py_meanmolwt(PyObject* self, PyObject* args) -{ - int ph; - if (!PyArg_ParseTuple(args, "i:py_meanmolwt", &ph)) { - return NULL; - } - return Py_BuildValue("d",phase_meanMolecularWeight(ph)); -} - -static PyObject* -py_molefraction(PyObject* self, PyObject* args) -{ - int ph, k; - if (!PyArg_ParseTuple(args, "ii:py_molefraction", &ph, &k)) { - return NULL; - } - return Py_BuildValue("d",phase_moleFraction(ph, k)); -} - -static PyObject* -py_massfraction(PyObject* self, PyObject* args) -{ - int ph, k; - if (!PyArg_ParseTuple(args, "ii:py_massfraction", &ph, &k)) { - return NULL; - } - return Py_BuildValue("d",phase_massFraction(ph, k)); -} - -static PyObject* -py_nelements(PyObject* self, PyObject* args) -{ - int ph; - if (!PyArg_ParseTuple(args, "i:py_nelements", &ph)) { - return NULL; - } - return Py_BuildValue("i",phase_nElements(ph)); -} - -static PyObject* -py_nspecies(PyObject* self, PyObject* args) -{ - int ph; - if (!PyArg_ParseTuple(args, "i:py_nspecies", &ph)) { - return NULL; - } - return Py_BuildValue("i",phase_nSpecies(ph)); -} - -static PyObject* -py_natoms(PyObject* self, PyObject* args) -{ - int ph, k, m; - if (!PyArg_ParseTuple(args, "iii:py_natoms", &ph, &k, &m)) { - return NULL; - } - return Py_BuildValue("d",phase_nAtoms(ph, k, m)); -} - -// static PyObject* -// py_addelement(PyObject *self, PyObject *args) { -// int ph; -// char* name; -// double wt; -// if (!PyArg_ParseTuple(args, "isd:py_addelement", &ph, &name, &wt)) -// return NULL; -// int ok = phase_addElement(ph, name, wt); -// if (ok < 0) return reportError(ok); -// else return Py_BuildValue("i",0); -// } - -static PyObject* -py_elementindex(PyObject* self, PyObject* args) -{ - int ph; - char* nm; - if (!PyArg_ParseTuple(args, "is:py_elementindex", &ph, &nm)) { - return NULL; - } - size_t k = phase_elementIndex(ph,nm); - return Py_BuildValue("i",k); -} - -static PyObject* -py_speciesindex(PyObject* self, PyObject* args) -{ - int ph; - char* nm; - if (!PyArg_ParseTuple(args, "is:py_speciesindex", &ph, &nm)) { - return NULL; - } - size_t k = phase_speciesIndex(ph,nm); - return Py_BuildValue("i",k); -} - -static PyObject* -py_report(PyObject* self, PyObject* args) -{ - int th, show_thermo; - int buflen = 400; - char* output_buf = new char[buflen]; - if (!PyArg_ParseTuple(args, "ii:py_report", &th, &show_thermo)) { - return NULL; - } - int iok = phase_report(th, buflen, output_buf, show_thermo); - if (iok < -1 && iok != -999) { - delete output_buf; - output_buf = new char[-iok]; - iok = phase_report(th, -iok, output_buf, show_thermo); - } - if (iok < 0) { - return reportError(iok); - } - PyObject* s = Py_BuildValue("s",output_buf); - delete output_buf; - return s; -} - - -static PyObject* -phase_getarray(PyObject* self, PyObject* args) -{ - int ph; - int job; - - if (!PyArg_ParseTuple(args, "ii:phase_getarray", &ph, &job)) { - return NULL; - } - - // array attributes - int iok = -22; - PyArrayObject* x = 0; - double* xd = 0; - if (job > 10) { - - size_t nsp = phase_nSpecies(ph); -#ifdef HAS_NUMPY - npy_intp nnn = nsp; - x = (PyArrayObject*)PyArray_SimpleNew(1, &nnn, PyArray_DOUBLE); -#else - int nnn = int(nsp); - x = (PyArrayObject*)PyArray_FromDims(1, &nnn, PyArray_DOUBLE); -#endif - xd = (double*)x->data; - switch (job) { - case 20: - iok = phase_getMoleFractions(ph,nsp,xd); - break; - case 21: - iok = phase_getMassFractions(ph,nsp,xd); - break; - case 22: - iok = phase_getMolecularWeights(ph,nsp,xd); - break; - default: - ; - } - } else { - - size_t nel = phase_nElements(ph); -#ifdef HAS_NUMPY - npy_intp nnn = nel; - x = (PyArrayObject*)PyArray_SimpleNew(1, &nnn, PyArray_DOUBLE); -#else - int nnn = int(nel); - x = (PyArrayObject*)PyArray_FromDims(1, &nnn, PyArray_DOUBLE); -#endif - xd = (double*)x->data; - switch (job) { - case 1: - iok = phase_getAtomicWeights(ph,nel,xd); - break; - default: - ; - } - } - - if (iok >= 0) { - return PyArray_Return(x); - } else { - PyErr_SetString(ErrorObject,"Unknown array attribute"); - return NULL; - } -} - -// string attributes -static PyObject* -phase_getstring(PyObject* self, PyObject* args) -{ - int ph, job, iok = -1; - int k; - int buflen; - char* output_buf = 0; - if (!PyArg_ParseTuple(args, "iii:phase_getstring", &ph, &job, &k)) { - return NULL; - } - switch (job) { - case 1: - buflen = 20; - output_buf = new char[buflen]; - iok = phase_getElementName(ph, k, buflen, output_buf); - break; - case 2: - buflen = 40; - output_buf = new char[buflen]; - iok = phase_getSpeciesName(ph, k, buflen, output_buf); - break; - default: - iok = -10; - } - if (iok >= 0) { - PyObject* str = Py_BuildValue("s",output_buf); - delete[] output_buf; - return str; - } - delete output_buf; - if (iok == -1) { - return reportCanteraError(); - } else { - PyErr_SetString(ErrorObject,"Unknown string attribute"); - return NULL; - } -} - -static PyObject* -phase_setfp(PyObject* self, PyObject* args) -{ - double vv; - int iok = -2; - int ph; - int job; - - if (!PyArg_ParseTuple(args, "iid:phase_getfp", &ph, &job, &vv)) { - return NULL; - } - - // set floating-point attributes - switch (job) { - case 1: - iok = phase_setTemperature(ph, vv); - break; - case 2: - iok = phase_setDensity(ph, vv); - break; - case 3: - iok = phase_setMolarDensity(ph, vv); - break; - default: - iok = -10; - } - if (iok >= 0) { - return Py_BuildValue("i",iok); - } else { - PyErr_SetString(ErrorObject,"Unknown floating-point attribute"); - return NULL; - } -} - - -static PyObject* -phase_setarray(PyObject* self, PyObject* args) -{ - int ph; - int job; - int norm; - int iok; - PyObject* seq; - if (!PyArg_ParseTuple(args, "iiiO:phase_setarray", &ph, &job, &norm, &seq)) { - return NULL; - } - PyArrayObject* a = (PyArrayObject*) - PyArray_ContiguousFromObject(seq, PyArray_DOUBLE, 1, 1); - double* xd = (double*)a->data; - size_t len = a->dimensions[0]; - switch (job) { - case 1: - iok = phase_setMoleFractions(ph, len, xd, norm); - break; - case 2: - iok = phase_setMassFractions(ph, len, xd, norm); - break; - default: - iok = -10; - } - Py_DECREF(a); - if (iok >= 0) { - return Py_BuildValue("i",iok); - } - if (iok == -1) { - return reportCanteraError(); - } else { - PyErr_SetString(ErrorObject, "Error in phase_setarray"); - return NULL; - } -} - -static PyObject* -phase_setstring(PyObject* self, PyObject* args) -{ - int ph; - int job; - int iok; - char* str; - if (!PyArg_ParseTuple(args, "iis:phase_setstring", &ph, &job, &str)) { - return NULL; - } - switch (job) { - case 1: - iok = phase_setMoleFractionsByName(ph, str); - break; - case 2: - iok = phase_setMassFractionsByName(ph, str); - break; - default: - iok = -10; - } - if (iok >= 0) { - return Py_BuildValue("i",iok); - } - if (iok == -1) { - return reportCanteraError(); - } else { - PyErr_SetString(ErrorObject, "Error in phase_setstring"); - return NULL; - } -} - diff --git a/src/python/ctreactor_methods.cpp b/src/python/ctreactor_methods.cpp deleted file mode 100644 index 9a25566fc..000000000 --- a/src/python/ctreactor_methods.cpp +++ /dev/null @@ -1,747 +0,0 @@ - -static PyObject* -py_reactor_new(PyObject* self, PyObject* args) -{ - int type; - if (!PyArg_ParseTuple(args, "i:reactor_new", &type)) { - return NULL; - } - int n = reactor_new(type); - return Py_BuildValue("i",n); -} - -static PyObject* -py_reactor_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_del", &n)) { - return NULL; - } - int iok = reactor_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactor_setInitialVolume(PyObject* self, PyObject* args) -{ - int n; - double v; - if (!PyArg_ParseTuple(args, "id:reactor_setInitialVolume", &n, &v)) { - return NULL; - } - int iok = reactor_setInitialVolume(n,v); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactor_setEnergy(PyObject* self, PyObject* args) -{ - int n, eflag; - if (!PyArg_ParseTuple(args, "ii:reactor_setEnergy", &n, &eflag)) { - return NULL; - } - int iok = reactor_setEnergy(n, eflag); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactor_setThermoMgr(PyObject* self, PyObject* args) -{ - int n; - int th; - if (!PyArg_ParseTuple(args, "ii:reactor_setThermoMgr", &n, &th)) { - return NULL; - } - int iok = reactor_setThermoMgr(n, th); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactor_setKineticsMgr(PyObject* self, PyObject* args) -{ - int n; - int kin; - if (!PyArg_ParseTuple(args, "ii:reactor_setKineticsMgr", &n, &kin)) { - return NULL; - } - int iok = reactor_setKineticsMgr(n, kin); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactor_nSensParams(PyObject* self, PyObject* args) -{ - int _val; - int i; - if (!PyArg_ParseTuple(args, "i:reactor_nSensParams", &i)) { - return NULL; - } - - _val = int(reactor_nSensParams(i)); - return Py_BuildValue("i",_val); -} - - -static PyObject* -py_reactor_addSensitivityReaction(PyObject* self, PyObject* args) -{ - int _val; - int i; - int rxn; - if (!PyArg_ParseTuple(args, "ii:reactor_addSensitivityReaction", &i, &rxn)) { - return NULL; - } - - _val = reactor_addSensitivityReaction(i,rxn); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_flowReactor_setMassFlowRate(PyObject* self, PyObject* args) -{ - int _val; - int i; - double mdot; - if (!PyArg_ParseTuple(args, "id:flowReactor_setMassFlowRate", &i, &mdot)) { - return NULL; - } - - _val = flowReactor_setMassFlowRate(i,mdot); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_reactor_mass(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_mass", &n)) { - return NULL; - } - double m = reactor_mass(n); - return Py_BuildValue("d",m); -} - -static PyObject* -py_reactor_volume(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_volume", &n)) { - return NULL; - } - double v = reactor_volume(n); - return Py_BuildValue("d",v); -} - -static PyObject* -py_reactor_density(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_density", &n)) { - return NULL; - } - double rho = reactor_density(n); - return Py_BuildValue("d",rho); -} - -static PyObject* -py_reactor_temperature(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_temperature", &n)) { - return NULL; - } - double t = reactor_temperature(n); - return Py_BuildValue("d",t); -} - -static PyObject* -py_reactor_enthalpy_mass(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_enthalpy_mass", &n)) { - return NULL; - } - double h = reactor_enthalpy_mass(n); - return Py_BuildValue("d",h); -} - -static PyObject* -py_reactor_intEnergy_mass(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_intEnergy_mass", &n)) { - return NULL; - } - double u = reactor_intEnergy_mass(n); - return Py_BuildValue("d",u); -} - -static PyObject* -py_reactor_pressure(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactor_pressure", &n)) { - return NULL; - } - double p = reactor_pressure(n); - return Py_BuildValue("d",p); -} - -static PyObject* -py_reactor_massFraction(PyObject* self, PyObject* args) -{ - int n; - int k; - if (!PyArg_ParseTuple(args, "ii:reactor_massFraction", &n, &k)) { - return NULL; - } - double y = reactor_massFraction(n, k); - return Py_BuildValue("d",y); -} - - -static PyObject* -py_flowdev_new(PyObject* self, PyObject* args) -{ - int type; - if (!PyArg_ParseTuple(args, "i:flowdev_new", &type)) { - return NULL; - } - int n = flowdev_new(type); - return Py_BuildValue("i",n); -} - -static PyObject* -py_flowdev_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:flowdev_del", &n)) { - return NULL; - } - int iok = flowdev_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_flowdev_install(PyObject* self, PyObject* args) -{ - int n, r1, r2; - if (!PyArg_ParseTuple(args, "iii:flowdev_install", &n, &r1, &r2)) { - return NULL; - } - int iok = flowdev_install(n, r1, r2); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_flowdev_setMaster(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:flowdev_setMaster", &n, &m)) { - return NULL; - } - int iok = flowdev_setMaster(n, m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_flowdev_massFlowRate(PyObject* self, PyObject* args) -{ - int n; - double t; - if (!PyArg_ParseTuple(args, "id:flowdev_massFlowRate", &n, &t)) { - return NULL; - } - double mdot = flowdev_massFlowRate(n, t); - return Py_BuildValue("d",mdot); -} - -// static PyObject* -// py_flowdev_setpoint(PyObject *self, PyObject *args) -// { -// int n; -// if (!PyArg_ParseTuple(args, "i:flowdev_setpoint", &n)) -// return NULL; -// double v = flowdev_setpoint(n); -// return Py_BuildValue("d",v); -// } - -static PyObject* -py_flowdev_setMassFlowRate(PyObject* self, PyObject* args) -{ - int n; - double mdot; - if (!PyArg_ParseTuple(args, "id:flowdev_setMassFlowRate", &n, &mdot)) { - return NULL; - } - int iok = flowdev_setMassFlowRate(n, mdot); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_flowdev_setParameters(PyObject* self, PyObject* args) -{ - int n, sz; - PyObject* c; - if (!PyArg_ParseTuple(args, "iiO:flowdev_setParameters", &n, &sz, &c)) { - return NULL; - } - PyArrayObject* ca = (PyArrayObject*) - PyArray_ContiguousFromObject(c, PyArray_DOUBLE, 1, 1); - double* x = (double*)ca->data; - int iok = flowdev_setParameters(n, sz, x); - Py_DECREF(ca); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_flowdev_setFunction(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:flowdev_setFunction", &n, &m)) { - return NULL; - } - int iok = flowdev_setFunction(n, m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_flowdev_ready(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:flowdev_ready", &n)) { - return NULL; - } - int iok = flowdev_ready(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - - -static PyObject* -py_wall_new(PyObject* self, PyObject* args) -{ - int type; - if (!PyArg_ParseTuple(args, "i:wall_new", &type)) { - return NULL; - } - int n = wall_new(type); - return Py_BuildValue("i",n); -} - -static PyObject* -py_wall_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:wall_del", &n)) { - return NULL; - } - int iok = wall_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_install(PyObject* self, PyObject* args) -{ - int n, r1, r2; - if (!PyArg_ParseTuple(args, "iii:wall_install", &n, &r1, &r2)) { - return NULL; - } - int iok = wall_install(n, r1, r2); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_setkinetics(PyObject* self, PyObject* args) -{ - int n, k1, k2; - if (!PyArg_ParseTuple(args, "iii:wall_setkinetics", &n, &k1, &k2)) { - return NULL; - } - int iok = wall_setkinetics(n, k1, k2); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_vdot(PyObject* self, PyObject* args) -{ - int n; - double t; - if (!PyArg_ParseTuple(args, "id:wall_vdot", &n, &t)) { - return NULL; - } - double vdt = wall_vdot(n,t); - return Py_BuildValue("d",vdt); -} - -static PyObject* -py_wall_Q(PyObject* self, PyObject* args) -{ - int n; - double t; - if (!PyArg_ParseTuple(args, "id:wall_Q", &n, &t)) { - return NULL; - } - return Py_BuildValue("d",wall_Q(n, t)); -} - -static PyObject* -py_wall_area(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:wall_area", &n)) { - return NULL; - } - return Py_BuildValue("d",wall_area(n)); -} - -static PyObject* -py_wall_setArea(PyObject* self, PyObject* args) -{ - int n; - double area; - if (!PyArg_ParseTuple(args, "id:wall_setArea", &n, &area)) { - return NULL; - } - int iok = wall_setArea(n, area); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_setThermalResistance(PyObject* self, PyObject* args) -{ - int n; - double rth; - if (!PyArg_ParseTuple(args, "id:wall_setThermalResistance", &n, &rth)) { - return NULL; - } - int iok = wall_setThermalResistance(n,rth); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_setHeatTransferCoeff(PyObject* self, PyObject* args) -{ - int n; - double u; - if (!PyArg_ParseTuple(args, "id:wall_setHeatTransferCoeff", &n, &u)) { - return NULL; - } - int iok = wall_setHeatTransferCoeff(n,u); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_setEmissivity(PyObject* self, PyObject* args) -{ - int n; - double epsilon; - if (!PyArg_ParseTuple(args, "id:wall_setEmissivity", &n, &epsilon)) { - return NULL; - } - int iok = wall_setEmissivity(n,epsilon); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_setExpansionRateCoeff(PyObject* self, PyObject* args) -{ - int n; - double k; - if (!PyArg_ParseTuple(args, "id:wall_setExpansionRateCoeff", &n, &k)) { - return NULL; - } - int iok = wall_setExpansionRateCoeff(n,k); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_setVelocity(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:wall_setVelocity", &n, &m)) { - return NULL; - } - int iok = wall_setVelocity(n,m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_setHeatFlux(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:wall_setHeatFlux", &n, &m)) { - return NULL; - } - int iok = wall_setHeatFlux(n,m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_ready(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:wall_ready", &n)) { - return NULL; - } - int iok = wall_ready(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_wall_addSensitivityReaction(PyObject* self, PyObject* args) -{ - int _val; - int i; - int lr; - int rxn; - if (!PyArg_ParseTuple(args, "iii:wall_addSensitivityReaction", &i, &lr, &rxn)) { - return NULL; - } - - _val = wall_addSensitivityReaction(i,lr,rxn); - if (int(_val) == -1) { - return reportCanteraError(); - } - return Py_BuildValue("i",_val); -} - -static PyObject* -py_reactornet_new(PyObject* self, PyObject* args) -{ - int n = reactornet_new(); - return Py_BuildValue("i",n); -} - -static PyObject* -py_reactornet_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactornet_del", &n)) { - return NULL; - } - int iok = reactornet_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactornet_setTolerances(PyObject* self, PyObject* args) -{ - int n; - double rtol, atol; - if (!PyArg_ParseTuple(args, "idd:reactornet_setTolerances", &n, &rtol, &atol)) { - return NULL; - } - int iok = reactornet_setTolerances(n, rtol, atol); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactornet_setSensitivityTolerances(PyObject* self, PyObject* args) -{ - int n; - double rtol, atol; - if (!PyArg_ParseTuple(args, "idd:reactornet_setSensitivityTolerances", &n, &rtol, &atol)) { - return NULL; - } - int iok = reactornet_setSensitivityTolerances(n, rtol, atol); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactornet_setInitialTime(PyObject* self, PyObject* args) -{ - int n; - double t; - if (!PyArg_ParseTuple(args, "id:reactornet_setInitialTime", &n, &t)) { - return NULL; - } - int iok = reactornet_setInitialTime(n, t); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactornet_time(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:reactornet_time", &n)) { - return NULL; - } - double t = reactornet_time(n); - return Py_BuildValue("d",t); -} - -static PyObject* -py_reactornet_addreactor(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:reactornet_addreactor", &n, &m)) { - return NULL; - } - int iok = reactornet_addreactor(n, m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactornet_advance(PyObject* self, PyObject* args) -{ - int n; - double t; - if (!PyArg_ParseTuple(args, "id:reactornet_advance", &n, &t)) { - return NULL; - } - int iok = reactornet_advance(n, t); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_reactornet_step(PyObject* self, PyObject* args) -{ - int n; - double t; - if (!PyArg_ParseTuple(args, "id:reactornet_step", &n, &t)) { - return NULL; - } - double ret = reactornet_step(n, t); - if (ret == DERR) { - return reportCanteraError(); - } - return Py_BuildValue("d", ret); -} - - -static PyObject* -py_reactornet_rtol(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:reactornet_rtol", &i)) { - return NULL; - } - - _val = reactornet_rtol(i); - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_reactornet_atol(PyObject* self, PyObject* args) -{ - double _val; - int i; - if (!PyArg_ParseTuple(args, "i:reactornet_atol", &i)) { - return NULL; - } - - _val = reactornet_atol(i); - return Py_BuildValue("d",_val); -} - - -static PyObject* -py_reactornet_sensitivity(PyObject* self, PyObject* args) -{ - double _val; - int i; - char* v; - int p, r; - if (!PyArg_ParseTuple(args, "isii:reactornet_sensitivity", &i, &v, &p, &r)) { - return NULL; - } - - _val = reactornet_sensitivity(i,v,p,r); - return Py_BuildValue("d",_val); -} - diff --git a/src/python/ctrpath_methods.cpp b/src/python/ctrpath_methods.cpp deleted file mode 100644 index f5462dc4b..000000000 --- a/src/python/ctrpath_methods.cpp +++ /dev/null @@ -1,369 +0,0 @@ - -static PyObject* -py_rdiag_new(PyObject* self, PyObject* args) -{ - int iok = rdiag_new(); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_rdiag_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:rdiag_del", &n)) { - return NULL; - } - int iok = rdiag_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_detailed(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:rdiag_detailed", &n)) { - return NULL; - } - int iok = rdiag_detailed(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_brief(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:rdiag_brief", &n)) { - return NULL; - } - int iok = rdiag_brief(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setThreshold(PyObject* self, PyObject* args) -{ - int n; - double v; - if (!PyArg_ParseTuple(args, "id:rdiag_setThreshold", &n, &v)) { - return NULL; - } - int iok = rdiag_setThreshold(n,v); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setFont(PyObject* self, PyObject* args) -{ - int n; - char* font; - if (!PyArg_ParseTuple(args, "is:rdiag_setFont", &n, &font)) { - return NULL; - } - int iok = rdiag_setFont(n, font); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setBoldColor(PyObject* self, PyObject* args) -{ - int n; - char* color; - if (!PyArg_ParseTuple(args, "is:rdiag_setBoldColor", &n, &color)) { - return NULL; - } - int iok = rdiag_setBoldColor(n, color); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setNormalColor(PyObject* self, PyObject* args) -{ - int n; - char* color; - if (!PyArg_ParseTuple(args, "is:rdiag_setNormalColor", &n, &color)) { - return NULL; - } - int iok = rdiag_setNormalColor(n, color); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setDashedColor(PyObject* self, PyObject* args) -{ - int n; - char* color; - if (!PyArg_ParseTuple(args, "is:rdiag_setDashedColor", &n, &color)) { - return NULL; - } - int iok = rdiag_setDashedColor(n,color); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setDotOptions(PyObject* self, PyObject* args) -{ - int n; - char* opt; - if (!PyArg_ParseTuple(args, "is:rdiag_setDotOptions", &n, &opt)) { - return NULL; - } - int iok = rdiag_setDotOptions(n,opt); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setBoldThreshold(PyObject* self, PyObject* args) -{ - int n; - double v; - if (!PyArg_ParseTuple(args, "id:rdiag_setBoldThreshold", &n, &v)) { - return NULL; - } - int iok = rdiag_setBoldThreshold(n,v); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setNormalThreshold(PyObject* self, PyObject* args) -{ - int n; - double v; - if (!PyArg_ParseTuple(args, "id:rdiag_setNormalThreshold", &n, &v)) { - return NULL; - } - int iok = rdiag_setNormalThreshold(n,v); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setLabelThreshold(PyObject* self, PyObject* args) -{ - int n; - double v; - if (!PyArg_ParseTuple(args, "id:rdiag_setLabelThreshold", &n, &v)) { - return NULL; - } - int iok = rdiag_setLabelThreshold(n,v); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setScale(PyObject* self, PyObject* args) -{ - int n; - double v; - if (!PyArg_ParseTuple(args, "id:rdiag_setScale", &n, &v)) { - return NULL; - } - int iok = rdiag_setScale(n,v); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setFlowType(PyObject* self, PyObject* args) -{ - int n; - int iflow; - if (!PyArg_ParseTuple(args, "ii:rdiag_setFlowType", &n, &iflow)) { - return NULL; - } - int iok = rdiag_setFlowType(n, iflow); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setArrowWidth(PyObject* self, PyObject* args) -{ - int n; - double v; - if (!PyArg_ParseTuple(args, "id:rdiag_setArrowWidth", &n, &v)) { - return NULL; - } - int iok = rdiag_setArrowWidth(n,v); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - - -static PyObject* -py_rdiag_displayOnly(PyObject* self, PyObject* args) -{ - int n, k; - if (!PyArg_ParseTuple(args, "ii:rdiag_displayOnly", &n, &k)) { - return NULL; - } - int iok = rdiag_displayOnly(n,k); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_setTitle(PyObject* self, PyObject* args) -{ - int n; - char* t; - if (!PyArg_ParseTuple(args, "is:rdiag_setTitle", &n, &t)) { - return NULL; - } - int iok = rdiag_setTitle(n,t); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_add(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:rdiag_add", &n, &m)) { - return NULL; - } - int iok = rdiag_add(n,m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_findMajor(PyObject* self, PyObject* args) -{ - int n; - double thresh; - PyObject* a; - if (!PyArg_ParseTuple(args, "idO:rdiag_findMajor", &n, &thresh, &a)) { - return NULL; - } - PyArrayObject* aa = (PyArrayObject*)a; - size_t lda = aa->dimensions[0]; - double* x = (double*)aa->data; - int iok = rdiag_findMajor(n, thresh, lda, x); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rdiag_write(PyObject* self, PyObject* args) -{ - int n, fmt; - char* nm; - if (!PyArg_ParseTuple(args, "iis:rdiag_write", &n, &fmt, &nm)) { - return NULL; - } - int iok = rdiag_write(n, fmt, nm); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rbuild_new(PyObject* self, PyObject* args) -{ - int iok = rbuild_new(); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_rbuild_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:rbuild_del", &n)) { - return NULL; - } - int iok = rbuild_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rbuild_init(PyObject* self, PyObject* args) -{ - int n; - char* log; - int k; - if (!PyArg_ParseTuple(args, "isi:rbuild_init", &n, &log, &k)) { - return NULL; - } - int iok = rbuild_init(n,log,k); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_rbuild_build(PyObject* self, PyObject* args) -{ - int n; - int k, idiag, iquiet; - char* el, *dotfile; - if (!PyArg_ParseTuple(args, "iissii:rbuild_build", &n, &k, - &el, &dotfile, &idiag, &iquiet)) { - return NULL; - } - int iok = rbuild_build(n,k,el,dotfile,idiag,iquiet); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - - diff --git a/src/python/ctsurf_methods.cpp b/src/python/ctsurf_methods.cpp deleted file mode 100644 index 68b4c245f..000000000 --- a/src/python/ctsurf_methods.cpp +++ /dev/null @@ -1,112 +0,0 @@ - -static PyObject* -py_surf_setsitedensity(PyObject* self, PyObject* args) -{ - int n; - double s0; - if (!PyArg_ParseTuple(args, "id:surf_setsitedensity", &n, &s0)) { - return NULL; - } - - int iok = surf_setsitedensity(n, s0); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_surf_sitedensity(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:surf_sitedensity", &n)) { - return NULL; - } - - double s0 = surf_sitedensity(n); - return Py_BuildValue("d",s0); -} - - -static PyObject* -py_surf_setcoverages(PyObject* self, PyObject* args) -{ - int n; - PyObject* cov; - if (!PyArg_ParseTuple(args, "iO:surf_setcoverages", &n, &cov)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)cov)->data; - int iok = surf_setcoverages(n, x); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_surf_setconcentrations(PyObject* self, PyObject* args) -{ - int n; - PyObject* c; - if (!PyArg_ParseTuple(args, "iO:surf_setconcentrations", &n, &c)) { - return NULL; - } - double* x = (double*)((PyArrayObject*)c)->data; - int iok = surf_setconcentrations(n, x); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_surf_getcoverages(PyObject* self, PyObject* args) -{ - int n; - PyArrayObject* cov; - if (!PyArg_ParseTuple(args, "i:surf_getcoverages", &n)) { - return NULL; - } - size_t nsp = th_nSpecies(n); -#ifdef HAS_NUMPY - npy_intp nnsp = nsp; - cov = (PyArrayObject*)PyArray_SimpleNew(1, &nnsp, PyArray_DOUBLE); -#else - int nnsp = int(nsp); - cov = (PyArrayObject*)PyArray_FromDims(1, &nnsp, PyArray_DOUBLE); -#endif - double* x = (double*)((PyArrayObject*)cov)->data; - int iok = surf_getcoverages(n, x); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("O",cov); -} - -static PyObject* -py_surf_getconcentrations(PyObject* self, PyObject* args) -{ - int n; - PyArrayObject* c; - if (!PyArg_ParseTuple(args, "i:surf_getconcentrations", &n)) { - return NULL; - } - size_t nsp = th_nSpecies(n); -#ifdef HAS_NUMPY - npy_intp nnsp = nsp; - c = (PyArrayObject*)PyArray_SimpleNew(1, &nnsp, PyArray_DOUBLE); -#else - int nnsp = int(nsp); - c = (PyArrayObject*)PyArray_FromDims(1, &nnsp, PyArray_DOUBLE); -#endif - double* x = (double*)((PyArrayObject*)c)->data; - int iok = surf_getconcentrations(n, x); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("O",c); -} - - - diff --git a/src/python/ctthermo_methods.cpp b/src/python/ctthermo_methods.cpp deleted file mode 100644 index 829f787b1..000000000 --- a/src/python/ctthermo_methods.cpp +++ /dev/null @@ -1,311 +0,0 @@ - -static PyObject* -ct_newThermoFromXML(PyObject* self, PyObject* args) -{ - int mxml; - //char* id; - if (!PyArg_ParseTuple(args, "i:ct_newThermoFromXML", &mxml)) { - return NULL; - } - int n = int(newThermoFromXML(mxml)); - if (n < 0) { - return reportCanteraError(); - } - return Py_BuildValue("i",n); -} - -static PyObject* -thermo_delete(PyObject* self, PyObject* args) -{ - int th; - if (!PyArg_ParseTuple(args, "i:thermo_delete", &th)) { - return NULL; - } - delThermo(th); - return Py_BuildValue("i",0); -} - -static PyObject* -thermo_refpressure(PyObject* self, PyObject* args) -{ - int th; - if (!PyArg_ParseTuple(args, "i:refpressure", &th)) { - return NULL; - } - return Py_BuildValue("d",th_refPressure(th)); -} - -static PyObject* -thermo_mintemp(PyObject* self, PyObject* args) -{ - int th, k; - if (!PyArg_ParseTuple(args, "ii:mintemp", &th, &k)) { - return NULL; - } - return Py_BuildValue("d",th_minTemp(th,k)); -} - -static PyObject* -thermo_maxtemp(PyObject* self, PyObject* args) -{ - int th, k; - if (!PyArg_ParseTuple(args, "ii:maxtemp", &th, &k)) { - return NULL; - } - return Py_BuildValue("d",th_maxTemp(th,k)); -} - -static PyObject* -thermo_import(PyObject* self, PyObject* args) -{ - int n, mxml; - char* id; - if (!PyArg_ParseTuple(args, "iis:import", &n, &mxml, &id)) { - return NULL; - } - int iok = import_phase(n, mxml, id); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - - -static PyObject* -thermo_getfp(PyObject* self, PyObject* args) -{ - double vv = -999.999; - bool ok = true; - int th; - int job; - - if (!PyArg_ParseTuple(args, "ii:thermo_getfp", &th, &job)) { - return NULL; - } - - // try { - - // floating-point attributes - switch (job) { - case 1: - vv = th_enthalpy_mole(th); - break; - case 2: - vv = th_intEnergy_mole(th); - break; - case 3: - vv = th_entropy_mole(th); - break; - case 4: - vv = th_gibbs_mole(th); - break; - case 5: - vv = th_cp_mole(th); - break; - case 6: - vv = th_cv_mole(th); - break; - case 7: - vv = th_pressure(th); - break; - case 8: - vv = th_enthalpy_mass(th); - break; - case 9: - vv = th_intEnergy_mass(th); - break; - case 10: - vv = th_entropy_mass(th); - break; - case 11: - vv = th_gibbs_mass(th); - break; - case 12: - vv = th_cp_mass(th); - break; - case 13: - vv = th_cv_mass(th); - break; - case 25: - vv = th_electricPotential(th); - break; - case 50: - vv = th_critTemperature(th); - break; - case 51: - vv = th_critPressure(th); - break; - case 52: - vv = th_critDensity(th); - break; - case 53: - vv = th_vaporFraction(th); - break; - - default: - ok = false; - } - if (ok) { - if (vv == -999.999) { - return reportCanteraError(); - } - return Py_BuildValue("d",vv); - } else { - PyErr_SetString(ErrorObject,"Unknown floating-point attribute"); - return NULL; - } - //} - //catch (CanteraError) { - // return reportCanteraError(); - //} -} - -static PyObject* -thermo_setfp(PyObject* self, PyObject* args) -{ - double v1 = -1.0, v2 = -1.0; - int iok = -2; - int th; - int job; - - if (!PyArg_ParseTuple(args, "iidd:thermo_setfp", &th, &job, &v1, &v2)) { - return NULL; - } - - //vector_fp v(2); - double v[2]; - v[0] = v1; - v[1] = v2; - // set floating-point attributes - switch (job) { - case 1: - iok = th_setPressure(th, v1); - break; - case 2: - iok = th_set_HP(th, v); - break; - case 3: - iok = th_set_UV(th, v); - break; - case 4: - iok = th_set_SV(th, v); - break; - case 5: - iok = th_set_SP(th, v); - break; - case 6: - iok = th_setElectricPotential(th, v[0]); - break; - case 7: - iok = th_setState_Tsat(th, v1, v2); - break; - case 8: - iok = th_setState_Psat(th, v1, v2); - break; - default: - iok = -10; - } - //delete v; - if (iok >= 0) { - return Py_BuildValue("i",iok); - } - if (iok == -1) { - return reportCanteraError(); - } else { - PyErr_SetString(ErrorObject,"Error in thermo_setfp"); - return NULL; - } -} - - -static PyObject* -thermo_getarray(PyObject* self, PyObject* args) -{ - int th; - int job; - - if (!PyArg_ParseTuple(args, "ii:thermo_getarray", &th, &job)) { - return NULL; - } - - size_t nsp = th_nSpecies(th); - size_t nel = phase_nElements(th); - size_t xlen = (job == 21 ? nel : nsp); - - // array attributes - int iok = -22; - -#ifdef HAS_NUMPY - npy_intp nnn = xlen; - PyArrayObject* x = - (PyArrayObject*)PyArray_SimpleNew(1, &nnn, PyArray_DOUBLE); -#else - int nnn = int(xlen); - PyArrayObject* x = - (PyArrayObject*)PyArray_FromDims(1, &nnn, PyArray_DOUBLE); -#endif - double* xd = (double*)x->data; - switch (job) { - case 20: - iok = th_chemPotentials(th,nsp,xd); - break; - case 21: - iok = th_elementPotentials(th,nel,xd); - break; - case 23: - iok = th_getEnthalpies_RT(th,nsp,xd); - break; - case 24: - iok = th_getEntropies_R(th,nsp,xd); - break; - case 25: - iok = th_getCp_R(th,nsp,xd); - break; - - default: - ; - } - if (iok >= 0) { - return PyArray_Return(x); - } else if (iok == -1) { - return reportCanteraError(); - } else { - PyErr_SetString(ErrorObject,"Unknown array attribute"); - return NULL; - } -} - - -static PyObject* -thermo_equil(PyObject* self, PyObject* args) -{ - int iok = -2; - int th; - char* XY; - int solver; - double rtol; - int maxsteps; - int maxiter; - int loglevel; - - if (!PyArg_ParseTuple(args, "isidiii:thermo_equil", &th, &XY, - &solver, &rtol, &maxsteps, &maxiter, &loglevel)) { - return NULL; - } - - iok = th_equil(th, XY, solver, rtol, maxsteps, maxiter, loglevel); - if (iok >= 0) { - return Py_BuildValue("i",iok); - } - if (iok == -1) { - return reportCanteraError(); - } else { - PyErr_SetString(ErrorObject,"Error in thermo_equil"); - return NULL; - } -} - - - - - diff --git a/src/python/cttransport_methods.cpp b/src/python/cttransport_methods.cpp deleted file mode 100644 index c4bc67df1..000000000 --- a/src/python/cttransport_methods.cpp +++ /dev/null @@ -1,251 +0,0 @@ - -/** - * Create a new Transport object. - */ -static PyObject* -py_transport_new(PyObject* self, PyObject* args) -{ - char* model; - int ph; - int loglevel; - if (!PyArg_ParseTuple(args, "sii:transport_new", &model, - &ph, &loglevel)) { - return NULL; - } - int n = int(newTransport(model, ph, loglevel)); - if (n < 0) { - return reportError(n); - } - return Py_BuildValue("i",n); -} - - -/** - * Delete the Phase object. - */ -static PyObject* -py_transport_delete(PyObject* self, PyObject* args) -{ - int tr; - if (!PyArg_ParseTuple(args, "i:transport_delete", &tr)) { - return NULL; - } - delTransport(tr); - return Py_BuildValue("i",0); -} - - -static PyObject* -py_setParameters(PyObject* self, PyObject* args) -{ - int n, k, typ; - PyObject* parray; - if (!PyArg_ParseTuple(args, "iiiO:py_setParameters", - &n, &typ, &k, &parray)) { - return NULL; - } - - PyArrayObject* a = (PyArrayObject*) - PyArray_ContiguousFromObject(parray, PyArray_DOUBLE, 1, 1); - double* xd = (double*)a->data; - int ok = trans_setParameters(n, typ, k, xd); - Py_DECREF(a); - if (ok < 0) { - return reportError(ok); - } - return Py_BuildValue("i",ok); -} - - -static PyObject* -py_viscosity(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:py_viscosity", &n)) { - return NULL; - } - double mu = trans_viscosity(n); - if (mu < 0.0) { - return reportError(int(mu)); - } - return Py_BuildValue("d",mu); -} - -static PyObject* -py_electricalConductivity(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:py_electricalConductivity", &n)) { - return NULL; - } - double sigma = trans_electricalConductivity(n); - if (sigma < 0.0) { - return reportError(int(sigma)); - } - return Py_BuildValue("d",sigma); -} - -static PyObject* -py_thermalConductivity(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:py_thermalConductivity", &n)) { - return NULL; - } - double lambda = trans_thermalConductivity(n); - if (lambda < 0.0) { - return reportError(int(lambda)); - } - return Py_BuildValue("d",lambda); -} - -static PyObject* -py_thermalDiffCoeffs(PyObject* self, PyObject* args) -{ - int n, idt; - if (!PyArg_ParseTuple(args, "ii:py_thermalDiffCoeffs", &n, &idt)) { - return NULL; - } -#ifdef HAS_NUMPY - npy_intp nidt = idt; - PyArrayObject* dt = - (PyArrayObject*)PyArray_SimpleNew(1, &nidt, PyArray_DOUBLE); -#else - PyArrayObject* dt = - (PyArrayObject*)PyArray_FromDims(1, &idt, PyArray_DOUBLE); -#endif - int iok = trans_getThermalDiffCoeffs(n, idt, (double*)dt->data); - if (iok < 0) { - return reportError(iok); - } - return PyArray_Return(dt); -} - -static PyObject* -py_binaryDiffCoeffs(PyObject* self, PyObject* args) -{ - int n, id; - if (!PyArg_ParseTuple(args, "ii:py_binaryDiffCoeffs", &n, &id)) { - return NULL; - } -#ifdef HAS_NUMPY - npy_intp idim[2]; - idim[0] = id; - idim[1] = id; - PyArrayObject* d = (PyArrayObject*)PyArray_SimpleNew(2, idim, PyArray_DOUBLE); -#else - int idim[2]; - idim[0] = id; - idim[1] = id; - PyArrayObject* d = (PyArrayObject*)PyArray_FromDims(2, idim, PyArray_DOUBLE); -#endif - int iok = trans_getBinDiffCoeffs(n, id, (double*)d->data); - if (iok < 0) { - return reportError(iok); - } - return PyArray_Return(d); -} - -static PyObject* -py_mixDiffCoeffs(PyObject* self, PyObject* args) -{ - int n, id; - if (!PyArg_ParseTuple(args, "ii:py_mixDiffCoeffs", &n, &id)) { - return NULL; - } -#ifdef HAS_NUMPY - npy_intp nid = id; - PyArrayObject* d = (PyArrayObject*)PyArray_SimpleNew(1, &nid, PyArray_DOUBLE); -#else - PyArrayObject* d = (PyArrayObject*)PyArray_FromDims(1, &id, PyArray_DOUBLE); -#endif - int iok = trans_getMixDiffCoeffs(n, id, (double*)d->data); - if (iok < 0) { - return reportError(iok); - } - return PyArray_Return(d); -} - -static PyObject* -py_multiDiffCoeffs(PyObject* self, PyObject* args) -{ - int n, id; - if (!PyArg_ParseTuple(args, "ii:py_multiDiffCoeffs", &n, &id)) { - return NULL; - } - //vector_int idim(2,id); -#ifdef HAS_NUMPY - npy_intp idim[2]; - idim[0] = id; - idim[1] = id; - PyArrayObject* d = (PyArrayObject*)PyArray_SimpleNew(2, idim, PyArray_DOUBLE); -#else - int idim[2]; - idim[0] = id; - idim[1] = id; - PyArrayObject* d = (PyArrayObject*)PyArray_FromDims(2, idim, PyArray_DOUBLE); -#endif - int iok = trans_getMultiDiffCoeffs(n, id, (double*)d->data); - if (iok < 0) { - return reportError(iok); - } - return PyArray_Return(d); -} - -static PyObject* -py_getMolarFluxes(PyObject* self, PyObject* args) -{ - int n, id; - PyObject* state1, *state2; - double delta; - if (!PyArg_ParseTuple(args, "iiOOd:py_getMolarFluxes", &n, &id, - &state1, &state2, &delta)) { - return NULL; - } - PyArrayObject* state1array = (PyArrayObject*)state1; - PyArrayObject* state2array = (PyArrayObject*)state2; - double* d1 = (double*)state1array->data; - double* d2 = (double*)state2array->data; -#ifdef HAS_NUMPY - npy_intp nid = id; - PyArrayObject* f = (PyArrayObject*)PyArray_SimpleNew(1, &nid, PyArray_DOUBLE); -#else - PyArrayObject* f = (PyArrayObject*)PyArray_FromDims(1, &id, PyArray_DOUBLE); -#endif - double* fd = (double*)f->data; - int iok = trans_getMolarFluxes(n, d1, d2, delta, fd); - if (iok < 0) { - return reportError(iok); - } - return PyArray_Return(f); -} - -static PyObject* -py_getMassFluxes(PyObject* self, PyObject* args) -{ - int n, id; - PyObject* state1, *state2; - double delta; - if (!PyArg_ParseTuple(args, "iiOOd:py_getMassFluxes", &n, &id, - &state1, &state2, &delta)) - - { - return NULL; - } - PyArrayObject* state1array = (PyArrayObject*)state1; - PyArrayObject* state2array = (PyArrayObject*)state2; - double* d1 = (double*)state1array->data; - double* d2 = (double*)state2array->data; -#ifdef HAS_NUMPY - npy_intp nid = id; - PyArrayObject* f = (PyArrayObject*)PyArray_SimpleNew(1, &nid, PyArray_DOUBLE); -#else - PyArrayObject* f = (PyArrayObject*)PyArray_FromDims(1, &id, PyArray_DOUBLE); -#endif - double* fd = (double*)f->data; - int iok = trans_getMassFluxes(n, d1, d2, delta, fd); - if (iok < 0) { - return reportError(iok); - } - return PyArray_Return(f); -} diff --git a/src/python/ctxml_methods.cpp b/src/python/ctxml_methods.cpp deleted file mode 100644 index ee132e152..000000000 --- a/src/python/ctxml_methods.cpp +++ /dev/null @@ -1,293 +0,0 @@ - -static PyObject* -py_xml_new(PyObject* self, PyObject* args) -{ - char* nm; - if (!PyArg_ParseTuple(args, "s:xml_new", &nm)) { - return NULL; - } - int n = xml_new(nm); - return Py_BuildValue("i",n); -} - -static PyObject* -py_xml_get_XML_File(PyObject* self, PyObject* args) -{ - char* file; - int debug; - if (!PyArg_ParseTuple(args, "si:xml_get_XML_File", &file, &debug)) { - return NULL; - } - int n = xml_get_XML_File(file, debug); - if (n < 0) { - return reportError(n); - } - return Py_BuildValue("i",n); -} - - -static PyObject* -py_xml_del(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:xml_del", &n)) { - return NULL; - } - int iok = xml_del(n); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_xml_clear(PyObject* self, PyObject* args) -{ - int iok = xml_clear(); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",0); -} - -static PyObject* -py_xml_attrib(PyObject* self, PyObject* args) -{ - int n; - char* key; - if (!PyArg_ParseTuple(args, "is:xml_attrib", &n, &key)) { - return NULL; - } - char* val = new char[81]; - int iok = xml_attrib(n, key, val); - if (iok < 0) { - return reportError(iok); - } - PyObject* r = Py_BuildValue("s",val); - delete[] val; - return r; -} - -static PyObject* -py_xml_tag(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:xml_tag", &n)) { - return NULL; - } - char* val = new char[81]; - int iok = xml_tag(n, val); - if (iok < 0) { - return reportError(iok); - } - PyObject* r = Py_BuildValue("s",val); - delete val; - return r; -} - -static PyObject* -py_xml_value(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:xml_value", &n)) { - return NULL; - } - char* val = new char[81]; - int iok = xml_value(n, val); - if (iok < 0) { - return reportError(iok); - } - PyObject* r = Py_BuildValue("s",val); - delete val; - return r; -} - -static PyObject* -py_xml_child(PyObject* self, PyObject* args) -{ - int n; - char* loc; - if (!PyArg_ParseTuple(args, "is:xml_child", &n, &loc)) { - return NULL; - } - int m = xml_child(n, loc); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - -static PyObject* -py_xml_childbynumber(PyObject* self, PyObject* args) -{ - int n, k; - if (!PyArg_ParseTuple(args, "ii:xml_childbynumber", &n, &k)) { - return NULL; - } - int m = xml_child_bynumber(n, k); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - -static PyObject* -py_xml_findID(PyObject* self, PyObject* args) -{ - int n; - char* id; - if (!PyArg_ParseTuple(args, "is:xml_findID", &n, &id)) { - return NULL; - } - int m = xml_findID(n, id); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - -static PyObject* -py_xml_findByName(PyObject* self, PyObject* args) -{ - int n; - char* nm; - if (!PyArg_ParseTuple(args, "is:xml_findID", &n, &nm)) { - return NULL; - } - int m = xml_findByName(n, nm); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - -static PyObject* -py_xml_nChildren(PyObject* self, PyObject* args) -{ - int n; - if (!PyArg_ParseTuple(args, "i:xml_nChildren", &n)) { - return NULL; - } - int m = xml_nChildren(n); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - -static PyObject* -py_xml_addChild(PyObject* self, PyObject* args) -{ - int n; - char* name, *value; - if (!PyArg_ParseTuple(args, "iss:xml_addChild", &n, &name, &value)) { - return NULL; - } - int m = xml_addChild(n, name, value); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - - -static PyObject* -py_xml_addChildNode(PyObject* self, PyObject* args) -{ - int n, j; - if (!PyArg_ParseTuple(args, "ii:xml_addChildNode", &n, &j)) { - return NULL; - } - int m = xml_addChildNode(n, j); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - - -static PyObject* -py_xml_addAttrib(PyObject* self, PyObject* args) -{ - int n; - char* name, *value; - if (!PyArg_ParseTuple(args, "iss:xml_addAttrib", &n, &name, &value)) { - return NULL; - } - int m = xml_addAttrib(n, name, value); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - -static PyObject* -py_xml_addComment(PyObject* self, PyObject* args) -{ - int n; - char* comment; - if (!PyArg_ParseTuple(args, "is:xml_addComment", &n, &comment)) { - return NULL; - } - int m = xml_addComment(n, comment); - if (m < 0) { - return reportError(m); - } - return Py_BuildValue("i",m); -} - -static PyObject* -py_xml_removeChild(PyObject* self, PyObject* args) -{ - int n, m; - if (!PyArg_ParseTuple(args, "ii:xml_removeChild", &n, &m)) { - return NULL; - } - int iok = xml_removeChild(n, m); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - - -static PyObject* -py_xml_write(PyObject* self, PyObject* args) -{ - int n; - char* file; - if (!PyArg_ParseTuple(args, "is:xml_write", &n, &file)) { - return NULL; - } - int iok = xml_write(n, file); - if (iok < 0) { - return reportError(iok); - } - return Py_BuildValue("i",iok); -} - -static PyObject* -py_ctml_getFloatArray(PyObject* self, PyObject* args) -{ - int n; - int iconv, ia; - if (!PyArg_ParseTuple(args, "iii", &n, &iconv, &ia)) { - return NULL; - } - -#ifdef HAS_NUMPY - npy_intp nia = ia; - PyArrayObject* a = - (PyArrayObject*)PyArray_SimpleNew(1, &nia, PyArray_DOUBLE); -#else - PyArrayObject* a = - (PyArrayObject*)PyArray_FromDims(1, &ia, PyArray_DOUBLE); -#endif - double* x = (double*)a->data; - int iok = ctml_getFloatArray(n, ia, x, iconv); - if (iok < 0) { - return reportError(iok); - } - return PyArray_Return(a); -} - diff --git a/src/python/methods.h b/src/python/methods.h deleted file mode 100644 index 7a96cd9db..000000000 --- a/src/python/methods.h +++ /dev/null @@ -1,292 +0,0 @@ -/* List of functions defined in the module */ - -static PyMethodDef ct_methods[] = { - - {"phase_temperature", py_temperature, METH_VARARGS}, - {"phase_density", py_density, METH_VARARGS}, - {"phase_molardensity", py_molardensity, METH_VARARGS}, - {"phase_meanmolwt", py_meanmolwt, METH_VARARGS}, - {"phase_molefraction", py_molefraction, METH_VARARGS}, - {"phase_massfraction", py_massfraction, METH_VARARGS}, - {"phase_nelements", py_nelements, METH_VARARGS}, - {"phase_nspecies", py_nspecies, METH_VARARGS}, - {"phase_natoms", py_natoms, METH_VARARGS}, - //{"phase_addelement", py_addelement, METH_VARARGS}, - {"phase_elementindex", py_elementindex, METH_VARARGS}, - {"phase_speciesindex", py_speciesindex, METH_VARARGS}, - {"phase_getarray", phase_getarray, METH_VARARGS}, - {"phase_getstring", phase_getstring, METH_VARARGS}, - {"phase_setfp", phase_setfp, METH_VARARGS}, - {"phase_setarray", phase_setarray, METH_VARARGS}, - {"phase_setstring", phase_setstring, METH_VARARGS}, - {"phase_report", py_report, METH_VARARGS}, - - {"ThermoFromXML", ct_newThermoFromXML, METH_VARARGS}, - {"thermo_delete", thermo_delete, METH_VARARGS}, - {"thermo_mintemp", thermo_mintemp, METH_VARARGS}, - {"thermo_maxtemp", thermo_maxtemp, METH_VARARGS}, - {"thermo_refpressure", thermo_refpressure, METH_VARARGS}, - {"thermo_getfp", thermo_getfp, METH_VARARGS}, - {"thermo_setfp", thermo_setfp, METH_VARARGS}, - {"thermo_getarray", thermo_getarray, METH_VARARGS}, - {"thermo_equil", thermo_equil, METH_VARARGS}, - {"thermo_import_xml", thermo_import, METH_VARARGS}, - - {"xml_attrib", py_xml_attrib, METH_VARARGS}, - {"xml_addAttrib", py_xml_addAttrib, METH_VARARGS}, - {"xml_addComment", py_xml_addComment, METH_VARARGS}, - {"xml_tag", py_xml_tag, METH_VARARGS}, - {"xml_value", py_xml_value, METH_VARARGS}, - {"xml_new", py_xml_new, METH_VARARGS}, - {"xml_get_XML_File", py_xml_get_XML_File, METH_VARARGS}, - {"xml_del", py_xml_del, METH_VARARGS}, - {"xml_clear", py_xml_clear, METH_VARARGS}, - {"xml_child", py_xml_child, METH_VARARGS}, - {"xml_childbynumber", py_xml_childbynumber, METH_VARARGS}, - {"xml_findID", py_xml_findID, METH_VARARGS}, - {"xml_findByName", py_xml_findByName, METH_VARARGS}, - {"xml_nChildren", py_xml_nChildren, METH_VARARGS}, - {"xml_addChild", py_xml_addChild, METH_VARARGS}, - {"xml_addChildNode", py_xml_addChildNode, METH_VARARGS}, - {"xml_removeChild", py_xml_removeChild, METH_VARARGS}, - {"xml_write", py_xml_write, METH_VARARGS}, - {"ctml_getFloatArray", py_ctml_getFloatArray, METH_VARARGS}, - - {"KineticsFromXML", kin_newFromXML, METH_VARARGS}, - {"kin_delete", kin_delete, METH_VARARGS}, - {"kin_nspecies", kin_nspecies, METH_VARARGS}, - {"kin_nreactions", kin_nrxns, METH_VARARGS}, - {"kin_nPhases", kin_nPhases, METH_VARARGS}, - {"kin_phaseIndex", kin_phaseIndex, METH_VARARGS}, - {"kin_reactionPhaseIndex", kin_reactionPhaseIndex, METH_VARARGS}, - {"kin_isreversible", kin_isrev, METH_VARARGS}, - {"kin_rstoichcoeff", kin_rstoichcoeff, METH_VARARGS}, - {"kin_pstoichcoeff", kin_pstoichcoeff, METH_VARARGS}, - {"kin_rxntype", kin_rxntype, METH_VARARGS}, - {"kin_type", kin_type, METH_VARARGS}, - {"kin_start", kin_start, METH_VARARGS}, - {"kin_multiplier", kin_multiplier, METH_VARARGS}, - {"kin_setMultiplier", kin_setMultiplier, METH_VARARGS}, - {"kin_speciesIndex", kin_speciesIndex, METH_VARARGS}, - {"kin_getarray", kin_getarray, METH_VARARGS}, - {"kin_getstring", kin_getstring, METH_VARARGS}, - {"kin_phase", kin_phase, METH_VARARGS}, - {"kin_advanceCoverages", kin_advanceCoverages, METH_VARARGS}, - - {"Transport", py_transport_new, METH_VARARGS}, - {"tran_delete", py_transport_delete, METH_VARARGS}, - {"tran_viscosity", py_viscosity, METH_VARARGS}, - {"tran_electricalConductivity", py_electricalConductivity, METH_VARARGS}, - {"tran_thermalConductivity", py_thermalConductivity, METH_VARARGS}, - {"tran_thermalDiffCoeffs", py_thermalDiffCoeffs, METH_VARARGS}, - {"tran_binaryDiffCoeffs", py_binaryDiffCoeffs, METH_VARARGS}, - {"tran_mixDiffCoeffs", py_mixDiffCoeffs, METH_VARARGS}, - {"tran_multiDiffCoeffs", py_multiDiffCoeffs, METH_VARARGS}, - {"tran_setParameters", py_setParameters, METH_VARARGS}, - {"tran_getMolarFluxes", py_getMolarFluxes, METH_VARARGS}, - {"tran_getMassFluxes", py_getMassFluxes, METH_VARARGS}, - - {"get_Cantera_Error", ct_get_cantera_error, METH_VARARGS}, - //{"ct_print", ct_print, METH_VARARGS}, - {"ct_addDirectory", ct_addDirectory, METH_VARARGS}, - {"ct_refcnt", ct_refcnt, METH_VARARGS}, - {"ct_ck2cti", ct_ck2cti, METH_VARARGS}, - {"ct_writelogfile", ct_writelogfile, METH_VARARGS}, - {"ct_get_version", ct_get_version, METH_VARARGS}, - //{"readlog", ct_readlog, METH_VARARGS}, - //{"buildSolutionFromXML", ct_buildSolutionFromXML, METH_VARARGS}, - - {"domain_clear", py_domain_clear, METH_VARARGS}, - {"domain_del", py_domain_del, METH_VARARGS}, - {"domain_type", py_domain_type, METH_VARARGS}, - {"domain_index", py_domain_index, METH_VARARGS}, - {"domain_nComponents", py_domain_nComponents, METH_VARARGS}, - {"domain_nPoints", py_domain_nPoints, METH_VARARGS}, - {"domain_componentName", py_domain_componentName, METH_VARARGS}, - {"domain_componentIndex", py_domain_componentIndex, METH_VARARGS}, - {"domain_setBounds", py_domain_setBounds, METH_VARARGS}, - {"domain_lowerBound", py_domain_lowerBound, METH_VARARGS}, - {"domain_upperBound", py_domain_upperBound, METH_VARARGS}, - {"domain_setTolerances", py_domain_setTolerances, METH_VARARGS}, - {"domain_rtol", py_domain_rtol, METH_VARARGS}, - {"domain_atol", py_domain_atol, METH_VARARGS}, - {"domain_setupGrid", py_domain_setupGrid, METH_VARARGS}, - {"domain_setID", py_domain_setID, METH_VARARGS}, - {"domain_setDesc", py_domain_setDesc, METH_VARARGS}, - {"domain_grid", py_domain_grid, METH_VARARGS}, - {"bdry_setMdot", py_bdry_setMdot, METH_VARARGS}, - {"bdry_setTemperature", py_bdry_setTemperature, METH_VARARGS}, - {"bdry_setMoleFractions", py_bdry_setMoleFractions, METH_VARARGS}, - {"bdry_temperature", py_bdry_temperature, METH_VARARGS}, - {"bdry_massFraction", py_bdry_massFraction, METH_VARARGS}, - {"bdry_mdot", py_bdry_mdot, METH_VARARGS}, - {"inlet_setSpreadRate", py_inlet_setSpreadRate, METH_VARARGS}, - {"reactingsurf_setkineticsmgr", py_reactingsurf_setkineticsmgr, METH_VARARGS}, - {"reactingsurf_enableCoverageEqs", py_reactingsurf_enableCoverageEqs, METH_VARARGS}, - {"inlet_new", py_inlet_new, METH_VARARGS}, - {"outlet_new", py_outlet_new, METH_VARARGS}, - {"outletres_new", py_outletres_new, METH_VARARGS}, - {"symm_new", py_symm_new, METH_VARARGS}, - {"surf_new", py_surf_new, METH_VARARGS}, - {"reactingsurf_new", py_reactingsurf_new, METH_VARARGS}, - {"stflow_new", py_stflow_new, METH_VARARGS}, - {"stflow_setPressure", py_stflow_setPressure, METH_VARARGS}, - {"stflow_pressure", py_stflow_pressure, METH_VARARGS}, - {"stflow_setTransport", py_stflow_setTransport, METH_VARARGS}, - {"stflow_enableSoret", py_stflow_enableSoret, METH_VARARGS}, - {"stflow_setFixedTempProfile", py_stflow_setFixedTempProfile, METH_VARARGS}, - {"stflow_solveSpeciesEqs", py_stflow_solveSpeciesEqs, METH_VARARGS}, - {"stflow_solveEnergyEqn", py_stflow_solveEnergyEqn, METH_VARARGS}, - {"sim1D_clear", py_sim1D_clear, METH_VARARGS}, - {"sim1D_new", py_sim1D_new, METH_VARARGS}, - {"sim1D_del", py_sim1D_del, METH_VARARGS}, - {"sim1D_setValue", py_sim1D_setValue, METH_VARARGS}, - {"sim1D_setProfile", py_sim1D_setProfile, METH_VARARGS}, - {"sim1D_setFlatProfile", py_sim1D_setFlatProfile, METH_VARARGS}, - {"sim1D_showSolution", py_sim1D_showSolution, METH_VARARGS}, - {"sim1D_setTimeStep", py_sim1D_setTimeStep, METH_VARARGS}, - {"sim1D_getInitialSoln", py_sim1D_getInitialSoln, METH_VARARGS}, - {"sim1D_solve", py_sim1D_solve, METH_VARARGS}, - {"sim1D_refine", py_sim1D_refine, METH_VARARGS}, - {"sim1D_setRefineCriteria", py_sim1D_setRefineCriteria, METH_VARARGS}, - {"sim1D_setGridMin", py_sim1D_setGridMin, METH_VARARGS}, - {"sim1D_save", py_sim1D_save, METH_VARARGS}, - {"sim1D_restore", py_sim1D_restore, METH_VARARGS}, - {"sim1D_writeStats", py_sim1D_writeStats, METH_VARARGS}, - {"sim1D_domainIndex", py_sim1D_domainIndex, METH_VARARGS}, - {"sim1D_value", py_sim1D_value, METH_VARARGS}, - {"sim1D_workValue", py_sim1D_workValue, METH_VARARGS}, - {"sim1D_eval", py_sim1D_eval, METH_VARARGS}, - {"sim1D_setMaxJacAge", py_sim1D_setMaxJacAge, METH_VARARGS}, - {"sim1D_timeStepFactor", py_sim1D_timeStepFactor, METH_VARARGS}, - {"sim1D_setTimeStepLimits", py_sim1D_setTimeStepLimits, METH_VARARGS}, - {"sim1D_setFixedTemperature", py_sim1D_setFixedTemperature, METH_VARARGS}, - - {"surf_setsitedensity", py_surf_setsitedensity, METH_VARARGS}, - {"surf_sitedensity", py_surf_sitedensity, METH_VARARGS}, - {"surf_setcoverages", py_surf_setcoverages, METH_VARARGS}, - {"surf_getcoverages", py_surf_getcoverages, METH_VARARGS}, - {"surf_setconcentrations", py_surf_setconcentrations, METH_VARARGS}, - {"surf_getconcentrations", py_surf_getconcentrations, METH_VARARGS}, - - {"rdiag_setDashedColor", py_rdiag_setDashedColor, METH_VARARGS}, - {"rbuild_new", py_rbuild_new, METH_VARARGS}, - {"rdiag_write", py_rdiag_write, METH_VARARGS}, - {"rdiag_setDotOptions", py_rdiag_setDotOptions, METH_VARARGS}, - {"rdiag_setScale", py_rdiag_setScale, METH_VARARGS}, - {"rdiag_setTitle", py_rdiag_setTitle, METH_VARARGS}, - {"rdiag_setArrowWidth", py_rdiag_setArrowWidth, METH_VARARGS}, - {"rdiag_displayOnly", py_rdiag_displayOnly, METH_VARARGS}, - {"rdiag_setThreshold", py_rdiag_setThreshold, METH_VARARGS}, - {"rdiag_setBoldThreshold", py_rdiag_setBoldThreshold, METH_VARARGS}, - {"rdiag_setFont", py_rdiag_setFont, METH_VARARGS}, - {"rdiag_new", py_rdiag_new, METH_VARARGS}, - {"rdiag_del", py_rdiag_del, METH_VARARGS}, - {"rdiag_detailed", py_rdiag_detailed, METH_VARARGS}, - {"rdiag_add", py_rdiag_add, METH_VARARGS}, - {"rdiag_findMajor", py_rdiag_findMajor, METH_VARARGS}, - {"rbuild_build", py_rbuild_build, METH_VARARGS}, - {"rdiag_setNormalThreshold", py_rdiag_setNormalThreshold, METH_VARARGS}, - {"rdiag_brief", py_rdiag_brief, METH_VARARGS}, - {"rbuild_del", py_rbuild_del, METH_VARARGS}, - {"rdiag_setNormalColor", py_rdiag_setNormalColor, METH_VARARGS}, - {"rbuild_init", py_rbuild_init, METH_VARARGS}, - {"rdiag_setBoldColor", py_rdiag_setBoldColor, METH_VARARGS}, - {"rdiag_setFlowType", py_rdiag_setFlowType, METH_VARARGS}, - {"rdiag_setLabelThreshold", py_rdiag_setLabelThreshold, METH_VARARGS}, - - {"flowdev_ready", py_flowdev_ready, METH_VARARGS}, - {"reactornet_setInitialTime", py_reactornet_setInitialTime, METH_VARARGS}, - {"reactornet_setTolerances", py_reactornet_setTolerances, METH_VARARGS}, - {"reactornet_setSensitivityTolerances", py_reactornet_setSensitivityTolerances, METH_VARARGS}, - {"flowdev_new", py_flowdev_new, METH_VARARGS}, - {"flowdev_massFlowRate", py_flowdev_massFlowRate, METH_VARARGS}, - {"flowdev_del", py_flowdev_del, METH_VARARGS}, - // {"flowdev_setpoint", py_flowdev_setpoint, METH_VARARGS}, - {"reactor_temperature", py_reactor_temperature, METH_VARARGS}, - {"flowdev_setMassFlowRate", py_flowdev_setMassFlowRate, METH_VARARGS}, - {"flowdev_install", py_flowdev_install, METH_VARARGS}, - {"flowdev_setMaster", py_flowdev_setMaster, METH_VARARGS}, - {"reactor_setThermoMgr", py_reactor_setThermoMgr, METH_VARARGS}, - {"reactor_setEnergy", py_reactor_setEnergy, METH_VARARGS}, - {"reactor_volume", py_reactor_volume, METH_VARARGS}, - {"reactornet_time", py_reactornet_time, METH_VARARGS}, - {"reactornet_addreactor", py_reactornet_addreactor, METH_VARARGS}, - {"reactornet_advance", py_reactornet_advance, METH_VARARGS}, - {"reactornet_step", py_reactornet_step, METH_VARARGS}, - {"flowdev_setParameters", py_flowdev_setParameters, METH_VARARGS}, - {"flowdev_setFunction", py_flowdev_setFunction, METH_VARARGS}, - {"reactor_mass", py_reactor_mass, METH_VARARGS}, - {"reactor_new", py_reactor_new, METH_VARARGS}, - {"reactornet_new", py_reactornet_new, METH_VARARGS}, - {"reactor_enthalpy_mass", py_reactor_enthalpy_mass, METH_VARARGS}, - {"reactor_pressure", py_reactor_pressure, METH_VARARGS}, - {"reactor_setInitialVolume", py_reactor_setInitialVolume, METH_VARARGS}, - {"reactor_density", py_reactor_density, METH_VARARGS}, - {"reactor_setKineticsMgr", py_reactor_setKineticsMgr, METH_VARARGS}, - {"reactor_del", py_reactor_del, METH_VARARGS}, - {"reactornet_del", py_reactornet_del, METH_VARARGS}, - {"reactor_intEnergy_mass", py_reactor_intEnergy_mass, METH_VARARGS}, - {"reactor_massFraction", py_reactor_massFraction, METH_VARARGS}, - {"reactor_nSensParams", py_reactor_nSensParams, METH_VARARGS}, - {"reactor_addSensitivityReaction", py_reactor_addSensitivityReaction, METH_VARARGS}, - {"flowReactor_setMassFlowRate", py_flowReactor_setMassFlowRate, METH_VARARGS}, - {"reactornet_rtol", py_reactornet_rtol, METH_VARARGS}, - {"reactornet_atol", py_reactornet_atol, METH_VARARGS}, - {"reactornet_sensitivity", py_reactornet_sensitivity, METH_VARARGS}, - {"wall_install", py_wall_install, METH_VARARGS}, - {"wall_setkinetics", py_wall_setkinetics, METH_VARARGS}, - {"wall_area", py_wall_area, METH_VARARGS}, - {"wall_setArea", py_wall_setArea, METH_VARARGS}, - {"wall_setThermalResistance", py_wall_setThermalResistance, METH_VARARGS}, - {"wall_setHeatTransferCoeff", py_wall_setHeatTransferCoeff, METH_VARARGS}, - {"wall_setHeatFlux", py_wall_setHeatFlux, METH_VARARGS}, - {"wall_Q", py_wall_Q, METH_VARARGS}, - {"wall_new", py_wall_new, METH_VARARGS}, - {"wall_vdot", py_wall_vdot, METH_VARARGS}, - {"wall_del", py_wall_del, METH_VARARGS}, - {"wall_setVelocity", py_wall_setVelocity, METH_VARARGS}, - {"wall_setEmissivity", py_wall_setEmissivity, METH_VARARGS}, - {"wall_setExpansionRateCoeff", py_wall_setExpansionRateCoeff, METH_VARARGS}, - {"wall_ready", py_wall_ready, METH_VARARGS}, - {"wall_addSensitivityReaction", py_wall_addSensitivityReaction, METH_VARARGS}, - - {"func_new", py_func_new, METH_VARARGS}, - {"func_newcombo", py_func_newcombo, METH_VARARGS}, - {"func_derivative", py_func_derivative, METH_VARARGS}, - {"func_del", py_func_del, METH_VARARGS}, - {"func_value", py_func_value, METH_VARARGS}, - {"func_write", py_func_write, METH_VARARGS}, - - {"mix_new", py_mix_new, METH_VARARGS}, - {"mix_del", py_mix_del, METH_VARARGS}, - {"mix_addPhase", py_mix_addPhase, METH_VARARGS}, - {"mix_init", py_mix_init, METH_VARARGS}, - {"mix_nElements", py_mix_nElements, METH_VARARGS}, - {"mix_elementIndex", py_mix_elementIndex, METH_VARARGS}, - {"mix_speciesIndex", py_mix_speciesIndex, METH_VARARGS}, - {"mix_nSpecies", py_mix_nSpecies, METH_VARARGS}, - {"mix_nAtoms", py_mix_nAtoms, METH_VARARGS}, - {"mix_setTemperature", py_mix_setTemperature, METH_VARARGS}, - {"mix_temperature", py_mix_temperature, METH_VARARGS}, - {"mix_minTemp", py_mix_minTemp, METH_VARARGS}, - {"mix_maxTemp", py_mix_maxTemp, METH_VARARGS}, - {"mix_charge", py_mix_charge, METH_VARARGS}, - {"mix_phaseCharge", py_mix_phaseCharge, METH_VARARGS}, - {"mix_setPressure", py_mix_setPressure, METH_VARARGS}, - {"mix_pressure", py_mix_pressure, METH_VARARGS}, - {"mix_phaseMoles", py_mix_phaseMoles, METH_VARARGS}, - {"mix_setPhaseMoles", py_mix_setPhaseMoles, METH_VARARGS}, - {"mix_setMoles", py_mix_setMoles, METH_VARARGS}, - {"mix_setMolesByName", py_mix_setMolesByName, METH_VARARGS}, - {"mix_speciesMoles", py_mix_speciesMoles, METH_VARARGS}, - {"mix_elementMoles", py_mix_elementMoles, METH_VARARGS}, - {"mix_equilibrate", py_mix_equilibrate, METH_VARARGS}, - {"mix_vcs_equilibrate", py_mix_vcs_equilibrate, METH_VARARGS}, - {"mix_getChemPotentials", py_mix_getChemPotentials, METH_VARARGS}, - - {"ct_appdelete", pyct_appdelete, METH_VARARGS}, - - {NULL, NULL} /* sentinel */ -}; - diff --git a/src/python/pycantera.cpp b/src/python/pycantera.cpp deleted file mode 100644 index 4b1d2e0f8..000000000 --- a/src/python/pycantera.cpp +++ /dev/null @@ -1,97 +0,0 @@ -/** - * @file pycantera.cpp - * - * This is the main file for the Python interface module. - * - */ - -#include "cantera/base/config.h" - -#include "Python.h" - -#ifdef HAS_NUMERIC -#include "Numeric/arrayobject.h" -#endif - -#ifdef HAS_NUMARRAY -#include "numarray/arrayobject.h" -#endif - -#ifdef HAS_NUMPY -#include "numpy/arrayobject.h" -#endif - -#include "clib/ct.h" -#include "clib/ctxml.h" -#include "clib/ctsurf.h" -#include "clib/ctrpath.h" -#include "clib/ctreactor.h" -#include "clib/ctfunc.h" -#include "clib/ctonedim.h" -#include "clib/ctmultiphase.h" - -#include -using namespace std; - -// constants defined in the module -static PyObject* ErrorObject; - -// local includes -#include "pyutils.h" - -#include "ctphase_methods.cpp" -#include "ctthermo_methods.cpp" -#include "ctkinetics_methods.cpp" -#include "cttransport_methods.cpp" -#include "ctxml_methods.cpp" -#include "ctfuncs.cpp" -#include "ctsurf_methods.cpp" -#include "ctrpath_methods.cpp" -#include "ctreactor_methods.cpp" -#include "ctfunc_methods.cpp" -#include "ctonedim_methods.cpp" -#include "ctmultiphase_methods.cpp" - -static PyObject* -pyct_appdelete(PyObject* self, PyObject* args) -{ - return Py_BuildValue("i",ct_appdelete()); -} - -#include "methods.h" -#include "pylogger.h" - -extern "C" { - - /* Initialization function for the module */ - - DL_EXPORT(void) init_cantera(void) - { - PyObject* m, *d; - - /* Initialize the type of the new type object here; doing it here - * is required for portability to Windows without requiring C++. */ - - /* Create the module and add the functions */ - m = Py_InitModule("_cantera", ct_methods); - import_array(); - Cantera::Logger* pylog = new Cantera::Py_Logger; - setLogWriter(pylog); - - /* Add some symbolic constants to the module */ - d = PyModule_GetDict(m); - ErrorObject = PyErr_NewException((char*)"cantera.error", NULL, NULL); - PyDict_SetItemString(d, "error", ErrorObject); -#ifdef HAS_NUMERIC - PyDict_SetItemString(d, "nummod",PyString_FromString("Numeric")); -#else -#ifdef HAS_NUMARRAY - PyDict_SetItemString(d, "nummod",PyString_FromString("numarray")); -#else - PyDict_SetItemString(d, "nummod",PyString_FromString("numpy")); -#endif -#endif - } - -} - diff --git a/src/python/pylogger.h b/src/python/pylogger.h deleted file mode 100644 index 5f59b1a50..000000000 --- a/src/python/pylogger.h +++ /dev/null @@ -1,36 +0,0 @@ -#ifndef PYLOGGER_H -#define PYLOGGER_H - -#include "Python.h" -#include -#include "cantera/base/logger.h" - -namespace Cantera -{ - -/// Logger for Python. -/// @ingroup textlogs -class Py_Logger : public Logger -{ -public: - Py_Logger() { - PyRun_SimpleString("import sys"); - } - virtual ~Py_Logger() {} - - virtual void write(const std::string& s) { - std::string ss = "sys.stdout.write(\"\"\""; - ss += s; - ss += "\"\"\")"; - PyRun_SimpleString(ss.c_str()); - PyRun_SimpleString("sys.stdout.flush()"); - } - - virtual void error(const std::string& msg) { - std::string err = "raise Exception(\"\"\""+msg+"\"\"\")"; - PyRun_SimpleString(err.c_str()); - } -}; -} - -#endif diff --git a/src/python/pyutils.h b/src/python/pyutils.h deleted file mode 100644 index f0f050edd..000000000 --- a/src/python/pyutils.h +++ /dev/null @@ -1,29 +0,0 @@ -#ifndef CT_PYUTILS_H -#define CT_PYUTILS_H - -#include "Python.h" - -static PyObject* reportCanteraError() -{ - char* buf = 0; - int buflen = getCanteraError(0, buf) + 1; - buf = new char[buflen+1]; - getCanteraError(buflen, buf); - PyErr_SetString(ErrorObject,buf); - delete buf; - //writelogfile("log.html"); - return NULL; -} - -static PyObject* reportError(int n) -{ - if (n == -1) { - return reportCanteraError(); - } else if (n < 0) { - PyErr_SetString(ErrorObject,"Exception occurred."); - } - return NULL; -} - - -#endif diff --git a/test/SConscript b/test/SConscript index 516a4af68..be62cc97b 100644 --- a/test/SConscript +++ b/test/SConscript @@ -160,13 +160,6 @@ addTestProgram('thermo', 'thermo') addTestProgram('kinetics', 'kinetics') if localenv['python_package'] == 'full': - pyTest = addTestScript('python', 'python', 'runTests.py', - interpreter='$python_cmd', - dependencies=(mglob(localenv, 'python', 'py') + - localenv['python_module'])) - localenv.Alias('test-python', pyTest) - env['testNames'].append('python') -elif localenv['python_package'] == 'new': pyTest = addTestScript('cython2', 'python', 'runCythonTests.py', interpreter='$python_cmd', dependencies=(localenv['python2_module'] + @@ -186,7 +179,6 @@ if localenv['python3_package'] == 'y': localenv.Alias('test-cython3', pyTest) env['testNames'].append('cython3') - if localenv['matlab_toolbox'] == 'y': matlabTest = addMatlabTest('runCanteraTests.m', 'matlab', dependencies=mglob(localenv, 'matlab', 'm')) diff --git a/test_problems/python/diamond_blessed.csv b/test/data/diamond_cvd.csv similarity index 100% rename from test_problems/python/diamond_blessed.csv rename to test/data/diamond_cvd.csv diff --git a/test_problems/SConscript b/test_problems/SConscript index 61a52cb81..5269f99ff 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -298,27 +298,6 @@ CompileAndTest('VCS-LiSi', pjoin('VCSnonideal', 'LatticeSolid_LiSi'), artifacts=['vcs_equilibrate_res.csv']) CompileAndTest('VPsilane_test', 'VPsilane_test', 'VPsilane_test', 'output_blessed.txt') -# Python Tests -if localenv['python_package'] == 'full': - testDeps = [localenv['python_module']] - Test('python-diamond', 'python', '$python_cmd', None, - options='../../samples/python/surface_chemistry/diamond_cvd/diamond.py', - comparisons=[('diamond_blessed.csv', 'diamond.csv')], - artifacts=['diamond.xml'], dependencies=testDeps) - Test('python-frac', 'python', '$python_cmd', 'frac_blessed.out', - arguments='frac.py', artifacts=['frac.xml'], dependencies=testDeps, - options='-Wignore') - Test('python-tut1', pjoin('python','tut1'), '$python_cmd', - 'output_blessed.txt', arguments='tut1.py', artifacts=['gri30.xml'], - dependencies=testDeps, options='-Wignore') - Test('python-tut2', pjoin('python','tut2'), '$python_cmd', - 'output_blessed.txt', arguments='tut2.py', options='-Wignore', - dependencies=testDeps, artifacts=['gri30.xml', 'diamond.xml']) - # Skipping Python Tutorial 3 (documentation only) - Test('python-tut4', pjoin('python','tut4'), '$python_cmd', - 'output_blessed.txt', arguments='tut4.py', artifacts=['gri30.xml'], - dependencies=testDeps, options='-Wignore') - finish_tests = localenv.Command('finish_tests', [], testResults.printReport) localenv.Depends(finish_tests, 'test-run') Alias('test', finish_tests) diff --git a/test_problems/python/README b/test_problems/python/README deleted file mode 100644 index 87faa1bbc..000000000 --- a/test_problems/python/README +++ /dev/null @@ -1,3 +0,0 @@ - -Note, the python interface can only be tested after the make install procedure has been implemented. - diff --git a/test_problems/python/flame1/cleanup b/test_problems/python/flame1/cleanup deleted file mode 100755 index a964a60bd..000000000 --- a/test_problems/python/flame1/cleanup +++ /dev/null @@ -1,2 +0,0 @@ -#!/bin/sh -/bin/rm -f csvCode.txt ct2ctml.log diff_test.out output.txt gri30.xml diff --git a/test_problems/python/flame1/flame1.py b/test_problems/python/flame1/flame1.py deleted file mode 100644 index e64eb37d0..000000000 --- a/test_problems/python/flame1/flame1.py +++ /dev/null @@ -1,88 +0,0 @@ -# -# FLAME1 - A burner-stabilized flat flame -# -# This script simulates a burner-stablized lean hydrogen-oxygen flame -# at low pressure. -# -from Cantera import * -from Cantera.OneD import * -from Cantera.OneD.BurnerFlame import BurnerFlame - -################################################################ -# -# parameter values -# -p = 0.05*OneAtm # pressure -tburner = 373.0 # burner temperature -mdot = 0.06 # kg/m^2/s - -rxnmech = 'h2o2.cti' # reaction mechanism file -mix = 'ohmech' # gas mixture model -comp = 'H2:1.8, O2:1, AR:7' # premixed gas composition - -# The solution domain is chosen to be 50 cm, and a point very near the -# downstream boundary is added to help with the zero-gradient boundary -# condition at this boundary. -initial_grid = [0.0, 0.02, 0.04, 0.06, 0.08, 0.1, - 0.15, 0.2, 0.4, 0.49, 0.5] # m - -tol_ss = [1.0e-5, 1.0e-13] # [rtol atol] for steady-state - # problem -tol_ts = [1.0e-5, 1.0e-11] # [rtol atol] for time stepping - -loglevel = 1 # amount of diagnostic output (0 - # to 5) - -refine_grid = 1 # 1 to enable refinement, 0 to - # disable - - -################ create the gas object ######################## -# -# This object will be used to evaluate all thermodynamic, kinetic, -# and transport properties -# -gas = IdealGasMix(rxnmech, mix) - -# set its state to that of the unburned gas at the burner -gas.set(T = tburner, P = p, X = comp) - -f = BurnerFlame(gas = gas, grid = initial_grid) - -# set the properties at the burner -f.burner.set(massflux = mdot, mole_fractions = comp, temperature = tburner) - -f.set(tol = tol_ss, tol_time = tol_ts) -f.setMaxJacAge(5, 10) -f.set(energy = 'off') -f.init() -f.showSolution() - -f.solve(loglevel, refine_grid) - -f.setRefineCriteria(ratio = 200.0, slope = 0.0502, curve = 0.1) -f.set(energy = 'on') -f.solve(loglevel,refine_grid) - -f.save('flame1.xml') -f.showSolution() - - -# write the velocity, temperature, and mole fractions to a CSV file -z = f.flame.grid() -T = f.T() -u = f.u() -V = f.V() -fcsv = open('flame1.csv','w') -writeCSV(fcsv, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)'] - + list(gas.speciesNames())) -for n in range(f.flame.nPoints()): - f.setGasState(n) - writeCSV(fcsv, [z[n], u[n], V[n], T[n], gas.density()] - +list(gas.moleFractions())) -fcsv.close() - -print 'solution saved to flame1.csv' - -# Disabled, because timings cause text differences -# f.showStats() diff --git a/test_problems/python/flame1/flame1_blessed.csv b/test_problems/python/flame1/flame1_blessed.csv deleted file mode 100644 index 251a7e3a2..000000000 --- a/test_problems/python/flame1/flame1_blessed.csv +++ /dev/null @@ -1,105 +0,0 @@ -z (m), u (m/s), V (1/s), T (K), rho (kg/m3), H2, H, O, O2, OH, H2O, HO2, H2O2, AR, -0.0, 1.1276175439760987, 0.0, 373.0, 0.053209421157903988, 0.16785099530313752, 0.0029531918535605959, 2.4742572602169298e-05, 0.10187414742043467, 0.0004547239547382516, 0.0033267426423435882, 1.7264429818152335e-05, 9.5088505098024727e-06, 0.72348868297285518, -1.953125e-05, 1.1324905767914757, 0.0, 374.64293877533112, 0.052980522257128071, 0.1677116426323029, 0.0029691116109535395, 2.5248130931564798e-05, 0.10183234029860955, 0.00046420556759467236, 0.003419357782592634, 1.7831229031485769e-05, 9.8234504195639603e-06, 0.72355043929756402, -3.9062500000000001e-05, 1.1373494645237652, 0.0, 376.28145325408804, 0.052754239050067264, 0.16757165656199471, 0.0029857131623360332, 2.5735414020299706e-05, 0.10179087003153306, 0.00047303367468051283, 0.0035126118572881143, 1.8167458886329991e-05, 1.0125500365892163e-05, 0.72361208633889496, -7.8125000000000002e-05, 1.1470230908622305, 0.0, 379.5445273722429, 0.052309431893166183, 0.16729041098638353, 0.0030208657356091823, 2.6651511323509564e-05, 0.10170899776941569, 0.00048866681861778664, 0.0037005233178965865, 1.8370166144248125e-05, 1.0689733221004398e-05, 0.72373482396138855, -0.0001171875, 1.1566355278528182, 0.0, 382.78843576617766, 0.051874802719663465, 0.16700671658004015, 0.003058633407954774, 2.7493152141734323e-05, 0.10162807150514036, 0.00050177713215649616, 0.0038905772467555545, 1.8280669589787677e-05, 1.120143294532827e-05, 0.72385724887327585, -0.00015625, 1.1661870976727975, 0.0, 386.01329107030017, 0.051450017594815371, 0.16672062379429473, 0.0030989224991063271, 2.8263466185211562e-05, 0.10154792132558144, 0.00051256437142158356, 0.0040825822136126523, 1.80577740638625e-05, 1.1659849987670537e-05, 0.72397940470574662, -0.00019531250000000001, 1.1756792640079672, 0.0, 389.21957405025967, 0.051034707431520408, 0.16643218220779266, 0.0031416360950268269, 2.8967035417042192e-05, 0.10146841498111811, 0.00052125813475409832, 0.0042763730389031281, 1.7778954591966459e-05, 1.2065097586920118e-05, 0.72410132445480924, -0.00023437499999999999, 1.1851139899853114, 0.0, 392.40792698407279, 0.050628498570253838, 0.16614143883569146, 0.0031866800560048335, 2.9609081876521988e-05, 0.101389445052829, 0.00052808671802274064, 0.0044718052844647804, 1.7481660036536247e-05, 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0.0023095046415107429, 0.015627901057275961, 0.0072160489187616606, 0.18140143840556955, 2.8942886901055127e-07, 1.3778713174861612e-08, 0.77676545394961083, diff --git a/test_problems/python/flame1/output_blessed.txt b/test_problems/python/flame1/output_blessed.txt deleted file mode 100644 index 57e085ca2..000000000 --- a/test_problems/python/flame1/output_blessed.txt +++ /dev/null @@ -1,613 +0,0 @@ - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 373 K - Mass Fractions: - H2 0.01151 - O2 0.1015 - AR 0.887 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 5066 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 1.142 0 373 0 0.01151 - 0.02 2.118 0 728.9 0 0.009281 - 0.04 3.094 0 1085 0 0.007052 - 0.06 4.07 0 1441 0 0.004823 - 0.08 5.046 0 1797 0 0.002594 - 0.1 6.022 0 2153 0 0.000365 - 0.15 6.022 0 2153 0 0.000365 - 0.2 6.022 0 2153 0 0.000365 - 0.4 6.022 0 2153 0 0.000365 - 0.49 6.022 0 2153 0 0.000365 - 0.5 6.022 0 2153 0 0.000365 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0.1015 0 0 - 0.02 8.766e-06 9.121e-05 0.08352 0.0005736 0.01954 - 0.04 1.753e-05 0.0001824 0.06553 0.001147 0.03907 - 0.06 2.63e-05 0.0002736 0.04755 0.001721 0.05861 - 0.08 3.506e-05 0.0003648 0.02957 0.002294 0.07815 - 0.1 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.15 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.2 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.4 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.49 4.383e-05 0.000456 0.01159 0.002868 0.09769 - 0.5 4.383e-05 0.000456 0.01159 0.002868 0.09769 - -------------------------------------------------------------------------------- - z HO2 H2O2 AR -------------------------------------------------------------------------------- - 0 0 0 0.887 - 0.02 7.552e-08 2.788e-09 0.887 - 0.04 1.51e-07 5.576e-09 0.887 - 0.06 2.266e-07 8.364e-09 0.887 - 0.08 3.021e-07 1.115e-08 0.887 - 0.1 3.776e-07 1.394e-08 0.887 - 0.15 3.776e-07 1.394e-08 0.887 - 0.2 3.776e-07 1.394e-08 0.887 - 0.4 3.776e-07 1.394e-08 0.887 - 0.49 3.776e-07 1.394e-08 0.887 - 0.5 3.776e-07 1.394e-08 0.887 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 7.5e-06 2.167 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 8.438e-06 1.881 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 1.602e-05 1.879 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.773e-05 1.661 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.000104 1.454 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [11] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 - to resolve H HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [13] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve H2O2 HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [14] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve H2O2 HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [15] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [16] point grid(s). - -no new points needed in flame -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 7.5e-06 5.055 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 8.438e-06 5.05 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 3.204e-05 5.045 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0002309 4.993 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0008323 4.76 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0007499 4.434 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.002703 4.143 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.002435 3.937 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [16] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [29] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 21 24 25 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [50] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 - to resolve H H2 H2O H2O2 HO2 O O2 OH T u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [71] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 5 6 7 8 9 10 11 12 13 14 16 17 24 25 26 27 28 29 30 31 32 33 34 - to resolve H H2 H2O H2O2 HO2 O O2 OH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [98] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 56 57 - to resolve H2O2 HO2 O -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [103] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 - to resolve HO2 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [104] point grid(s). - -no new points needed in flame -Solution saved to file flame1.xml as solution solution. - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> burner <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.06 kg/m^2/s - Temperature: 373 K - Mass Fractions: - H2 0.01151 - O2 0.1015 - AR 0.887 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 5066 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 1.128 0 373 0 0.01039 - 1.953e-05 1.132 0 374.6 0 0.01038 - 3.906e-05 1.137 0 376.3 0 0.01037 - 7.813e-05 1.147 0 379.5 0 0.01035 - 0.0001172 1.157 0 382.8 0 0.01033 - 0.0001563 1.166 0 386 0 0.01031 - 0.0001953 1.176 0 389.2 0 0.01029 - 0.0002344 1.185 0 392.4 0 0.01027 - 0.0003125 1.204 0 398.7 0 0.01023 - 0.0003906 1.222 0 405 0 0.01019 - 0.0004687 1.241 0 411.2 0 0.01015 - 0.0005469 1.259 0 417.4 0 0.01011 - 0.000625 1.277 0 423.5 0 0.01007 - 0.0007813 1.312 0 435.6 0 0.009985 - 0.0008594 1.33 0 441.5 0 0.009942 - 0.0009375 1.347 0 447.5 0 0.009899 - 0.001016 1.365 0 453.4 0 0.009855 - 0.001094 1.382 0 459.3 0 0.009811 - 0.001172 1.399 0 465.2 0 0.009766 - 0.00125 1.416 0 471 0 0.009721 - 0.001328 1.433 0 476.8 0 0.009675 - 0.001406 1.45 0 482.6 0 0.009629 - 0.001484 1.467 0 488.4 0 0.009583 - 0.001563 1.484 0 494.2 0 0.009536 - 0.001641 1.501 0 499.9 0 0.009488 - 0.001719 1.517 0 505.7 0 0.00944 - 0.001797 1.534 0 511.4 0 0.009392 - 0.001875 1.551 0 517.1 0 0.009343 - 0.001953 1.567 0 522.8 0 0.009294 - 0.002031 1.584 0 528.4 0 0.009244 - 0.002109 1.6 0 534.1 0 0.009194 - 0.002188 1.616 0 539.7 0 0.009143 - 0.002266 1.633 0 545.4 0 0.009091 - 0.002344 1.649 0 551 0 0.009039 - 0.0025 1.681 0 562.2 0 0.008935 - 0.002656 1.714 0 573.5 0 0.008828 - 0.002812 1.746 0 584.6 0 0.008719 - 0.002969 1.778 0 595.8 0 0.008607 - 0.003125 1.81 0 607 0 0.008494 - 0.003438 1.874 0 629.2 0 0.008262 - 0.00375 1.937 0 651.4 0 0.008021 - 0.004063 2 0 673.7 0 0.00777 - 0.004375 2.063 0 695.9 0 0.007511 - 0.004688 2.126 0 718 0 0.007242 - 0.005 2.189 0 740.2 0 0.006964 - 0.005312 2.252 0 762.3 0 0.006679 - 0.005625 2.314 0 784.3 0 0.006386 - 0.005938 2.376 0 806.2 0 0.006088 - 0.00625 2.438 0 828 0 0.005785 - 0.006563 2.499 0 849.4 0 0.00548 - 0.006875 2.559 0 870.6 0 0.005175 - 0.007187 2.618 0 891.4 0 0.004872 - 0.0075 2.676 0 911.7 0 0.004573 - 0.007812 2.733 0 931.5 0 0.004281 - 0.008125 2.787 0 950.7 0 0.003999 - 0.008438 2.84 0 969.3 0 0.003727 - 0.00875 2.892 0 987.1 0 0.003469 - 0.009063 2.941 0 1004 0 0.003225 - 0.009375 2.988 0 1021 0 0.002997 - 0.009688 3.032 0 1036 0 0.002785 - 0.01 3.075 0 1051 0 0.002591 - 0.01031 3.115 0 1065 0 0.002413 - 0.01062 3.153 0 1079 0 0.002252 - 0.01094 3.19 0 1091 0 0.002107 - 0.01125 3.224 0 1103 0 0.001978 - 0.01188 3.286 0 1125 0 0.001764 - 0.0125 3.342 0 1145 0 0.001598 - 0.01313 3.393 0 1163 0 0.001472 - 0.01375 3.439 0 1179 0 0.001379 - 0.015 3.518 0 1207 0 0.001268 - 0.01625 3.587 0 1231 0 0.001214 - 0.0175 3.647 0 1253 0 0.001191 - 0.01875 3.701 0 1273 0 0.001184 - 0.02 3.751 0 1291 0 0.001184 - 0.0225 3.837 0 1322 0 0.001194 - 0.025 3.913 0 1350 0 0.001203 - 0.0275 3.98 0 1374 0 0.00121 - 0.03 4.04 0 1396 0 0.001214 - 0.0325 4.095 0 1417 0 0.001217 - 0.035 4.145 0 1435 0 0.001218 - 0.0375 4.192 0 1452 0 0.001218 - 0.04 4.234 0 1468 0 0.001217 - 0.045 4.309 0 1496 0 0.001213 - 0.05 4.375 0 1521 0 0.001206 - 0.055 4.434 0 1543 0 0.001198 - 0.06 4.488 0 1563 0 0.00119 - 0.065 4.536 0 1581 0 0.00118 - 0.07 4.58 0 1598 0 0.001171 - 0.08 4.657 0 1627 0 0.001151 - 0.09 4.723 0 1652 0 0.001131 - 0.1 4.782 0 1675 0 0.001111 - 0.1125 4.846 0 1699 0 0.001086 - 0.125 4.902 0 1721 0 0.001062 - 0.1375 4.953 0 1740 0 0.00104 - 0.15 4.998 0 1758 0 0.001018 - 0.175 5.073 0 1787 0 0.0009774 - 0.2 5.137 0 1812 0 0.0009401 - 0.225 5.192 0 1833 0 0.0009055 - 0.25 5.24 0 1852 0 0.0008735 - 0.3 5.317 0 1882 0 0.0008181 - 0.35 5.381 0 1907 0 0.0007691 - 0.4 5.434 0 1928 0 0.0007262 - 0.49 5.507 0 1957 0 0.0006707 - 0.5 5.507 0 1957 0 0.0006707 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 9.139e-05 1.215e-05 0.1001 0.0002374 0.00184 - 1.953e-05 9.187e-05 1.24e-05 0.1 0.0002424 0.001891 - 3.906e-05 9.238e-05 1.264e-05 0.09998 0.000247 0.001942 - 7.813e-05 9.345e-05 1.309e-05 0.09989 0.0002551 0.002046 - 0.0001172 9.46e-05 1.35e-05 0.09979 0.0002619 0.002151 - 0.0001563 9.583e-05 1.387e-05 0.09969 0.0002675 0.002257 - 0.0001953 9.714e-05 1.422e-05 0.0996 0.0002719 0.002363 - 0.0002344 9.851e-05 1.453e-05 0.09951 0.0002755 0.002471 - 0.0003125 0.0001015 1.507e-05 0.09932 0.0002799 0.002688 - 0.0003906 0.0001047 1.552e-05 0.09913 0.0002817 0.002907 - 0.0004687 0.0001081 1.591e-05 0.09895 0.0002815 0.003128 - 0.0005469 0.0001118 1.624e-05 0.09877 0.0002797 0.003352 - 0.000625 0.0001156 1.654e-05 0.09858 0.0002768 0.003577 - 0.0007813 0.0001239 1.705e-05 0.09822 0.0002683 0.004028 - 0.0008594 0.0001283 1.731e-05 0.09804 0.0002633 0.004257 - 0.0009375 0.0001329 1.757e-05 0.09786 0.000258 0.004487 - 0.001016 0.0001377 1.784e-05 0.09767 0.0002525 0.004719 - 0.001094 0.0001427 1.814e-05 0.09749 0.0002468 0.004951 - 0.001172 0.0001478 1.846e-05 0.09731 0.0002411 0.005184 - 0.00125 0.0001531 1.882e-05 0.09712 0.0002354 0.005419 - 0.001328 0.0001585 1.922e-05 0.09694 0.0002297 0.005654 - 0.001406 0.0001641 1.968e-05 0.09675 0.000224 0.005891 - 0.001484 0.0001698 2.019e-05 0.09657 0.0002185 0.006129 - 0.001563 0.0001757 2.077e-05 0.09638 0.0002131 0.006368 - 0.001641 0.0001817 2.143e-05 0.0962 0.0002079 0.006609 - 0.001719 0.0001879 2.217e-05 0.09601 0.0002028 0.006851 - 0.001797 0.0001942 2.301e-05 0.09582 0.0001979 0.007095 - 0.001875 0.0002007 2.395e-05 0.09563 0.0001931 0.00734 - 0.001953 0.0002073 2.501e-05 0.09544 0.0001886 0.007588 - 0.002031 0.000214 2.621e-05 0.09525 0.0001842 0.007837 - 0.002109 0.0002209 2.754e-05 0.09505 0.0001799 0.008089 - 0.002188 0.0002279 2.904e-05 0.09486 0.0001759 0.008343 - 0.002266 0.0002351 3.071e-05 0.09466 0.000172 0.008599 - 0.002344 0.0002424 3.257e-05 0.09446 0.0001683 0.008859 - 0.0025 0.0002573 3.69e-05 0.09406 0.0001615 0.009383 - 0.002656 0.0002728 4.217e-05 0.09364 0.0001553 0.009921 - 0.002812 0.0002889 4.854e-05 0.09322 0.0001498 0.01047 - 0.002969 0.0003055 5.618e-05 0.09278 0.0001449 0.01104 - 0.003125 0.0003226 6.526e-05 0.09233 0.0001407 0.01163 - 0.003438 0.0003582 8.808e-05 0.09139 0.0001344 0.01285 - 0.00375 0.0003958 0.0001184 0.09036 0.0001309 0.01416 - 0.004063 0.0004355 0.0001575 0.08925 0.0001304 0.01557 - 0.004375 0.0004772 0.0002065 0.08802 0.0001332 0.0171 - 0.004688 0.0005207 0.0002664 0.08666 0.0001398 0.01876 - 0.005 0.000566 0.0003379 0.08516 0.0001503 0.02056 - 0.005312 0.0006128 0.0004213 0.0835 0.0001653 0.02251 - 0.005625 0.0006609 0.0005167 0.08168 0.000185 0.02461 - 0.005938 0.00071 0.0006237 0.07969 0.0002096 0.02685 - 0.00625 0.0007597 0.0007416 0.07754 0.0002394 0.02924 - 0.006563 0.0008096 0.0008694 0.07523 0.0002743 0.03176 - 0.006875 0.0008594 0.001006 0.07278 0.0003142 0.03438 - 0.007187 0.0009084 0.001149 0.07022 0.0003586 0.03708 - 0.0075 0.0009562 0.001297 0.06757 0.0004072 0.03983 - 0.007812 0.001002 0.001448 0.06485 0.0004591 0.04261 - 0.008125 0.001046 0.0016 0.06212 0.0005138 0.04538 - 0.008438 0.001088 0.001751 0.05938 0.0005703 0.04811 - 0.00875 0.001127 0.001899 0.05669 0.0006278 0.05077 - 0.009063 0.001162 0.002043 0.05407 0.0006855 0.05334 - 0.009375 0.001195 0.002181 0.05155 0.0007429 0.05579 - 0.009688 0.001224 0.002312 0.04914 0.0007992 0.0581 - 0.01 0.00125 0.002435 0.04688 0.0008542 0.06026 - 0.01031 0.001272 0.002549 0.04476 0.0009074 0.06227 - 0.01062 0.001291 0.002655 0.0428 0.0009586 0.06412 - 0.01094 0.001306 0.002751 0.04099 0.001008 0.06581 - 0.01125 0.001319 0.002839 0.03935 0.001055 0.06734 - 0.01188 0.001337 0.00299 0.03656 0.001144 0.06993 - 0.0125 0.001345 0.003111 0.03429 0.001226 0.07201 - 0.01313 0.001346 0.003207 0.03249 0.001302 0.07365 - 0.01375 0.001341 0.003283 0.03107 0.001373 0.07492 - 0.015 0.00132 0.003385 0.02917 0.001502 0.07661 - 0.01625 0.00129 0.003445 0.02797 0.001619 0.07765 - 0.0175 0.001257 0.003479 0.02718 0.001725 0.07832 - 0.01875 0.001224 0.003497 0.02663 0.001822 0.07877 - 0.02 0.001191 0.003503 0.02622 0.001912 0.07911 - 0.0225 0.001132 0.003496 0.02562 0.002069 0.0796 - 0.025 0.001079 0.003475 0.02513 0.002208 0.08001 - 0.0275 0.001032 0.003447 0.0247 0.002332 0.08038 - 0.03 0.0009902 0.003413 0.02432 0.002443 0.08072 - 0.0325 0.0009524 0.003376 0.02397 0.002544 0.08104 - 0.035 0.0009181 0.003338 0.02365 0.002634 0.08133 - 0.0375 0.0008868 0.003298 0.02336 0.002717 0.08161 - 0.04 0.000858 0.003258 0.02309 0.002792 0.08188 - 0.045 0.0008076 0.00318 0.02261 0.002921 0.08236 - 0.05 0.0007636 0.003103 0.02218 0.003031 0.08281 - 0.055 0.0007248 0.003028 0.02179 0.003126 0.08322 - 0.06 0.0006903 0.002956 0.02145 0.003208 0.0836 - 0.065 0.0006593 0.002887 0.02113 0.003279 0.08395 - 0.07 0.0006314 0.002822 0.02083 0.003342 0.08429 - 0.08 0.0005835 0.002702 0.02033 0.003442 0.08488 - 0.09 0.0005428 0.002591 0.01988 0.00352 0.08542 - 0.1 0.0005076 0.00249 0.01948 0.003582 0.08591 - 0.1125 0.00047 0.002375 0.01905 0.003641 0.08646 - 0.125 0.0004376 0.002271 0.01866 0.003686 0.08696 - 0.1375 0.0004094 0.002176 0.01832 0.003718 0.08742 - 0.15 0.0003846 0.002089 0.018 0.003742 0.08785 - 0.175 0.000344 0.00194 0.01748 0.003767 0.08858 - 0.2 0.0003108 0.001811 0.01702 0.003774 0.08922 - 0.225 0.0002829 0.001698 0.01663 0.003769 0.0898 - 0.25 0.0002594 0.001598 0.01628 0.003755 0.09032 - 0.3 0.000223 0.001437 0.01571 0.003712 0.09118 - 0.35 0.0001946 0.001305 0.01525 0.003657 0.09191 - 0.4 0.000172 0.001195 0.01485 0.003597 0.09254 - 0.49 0.0001452 0.001056 0.01429 0.003508 0.09341 - 0.5 0.0001452 0.001056 0.01429 0.003508 0.09341 - -------------------------------------------------------------------------------- - z HO2 H2O2 AR -------------------------------------------------------------------------------- - 0 1.749e-05 9.93e-06 0.8873 - 1.953e-05 1.807e-05 1.026e-05 0.8873 - 3.906e-05 1.841e-05 1.057e-05 0.8873 - 7.813e-05 1.861e-05 1.116e-05 0.8873 - 0.0001172 1.852e-05 1.169e-05 0.8873 - 0.0001563 1.829e-05 1.217e-05 0.8873 - 0.0001953 1.8e-05 1.259e-05 0.8873 - 0.0002344 1.77e-05 1.295e-05 0.8873 - 0.0003125 1.709e-05 1.353e-05 0.8873 - 0.0003906 1.652e-05 1.391e-05 0.8873 - 0.0004687 1.599e-05 1.411e-05 0.8873 - 0.0005469 1.551e-05 1.417e-05 0.8873 - 0.000625 1.505e-05 1.41e-05 0.8873 - 0.0007813 1.422e-05 1.364e-05 0.8873 - 0.0008594 1.383e-05 1.329e-05 0.8873 - 0.0009375 1.347e-05 1.289e-05 0.8873 - 0.001016 1.312e-05 1.244e-05 0.8873 - 0.001094 1.279e-05 1.195e-05 0.8873 - 0.001172 1.247e-05 1.143e-05 0.8873 - 0.00125 1.217e-05 1.089e-05 0.8873 - 0.001328 1.188e-05 1.034e-05 0.8873 - 0.001406 1.16e-05 9.785e-06 0.8873 - 0.001484 1.133e-05 9.23e-06 0.8873 - 0.001563 1.107e-05 8.68e-06 0.8873 - 0.001641 1.083e-05 8.14e-06 0.8873 - 0.001719 1.059e-05 7.611e-06 0.8873 - 0.001797 1.036e-05 7.097e-06 0.8873 - 0.001875 1.014e-05 6.6e-06 0.8873 - 0.001953 9.929e-06 6.122e-06 0.8872 - 0.002031 9.724e-06 5.665e-06 0.8872 - 0.002109 9.528e-06 5.229e-06 0.8872 - 0.002188 9.338e-06 4.814e-06 0.8872 - 0.002266 9.155e-06 4.423e-06 0.8872 - 0.002344 8.979e-06 4.054e-06 0.8872 - 0.0025 8.644e-06 3.387e-06 0.8872 - 0.002656 8.332e-06 2.805e-06 0.8871 - 0.002812 8.04e-06 2.304e-06 0.8871 - 0.002969 7.767e-06 1.877e-06 0.8871 - 0.003125 7.512e-06 1.518e-06 0.887 - 0.003438 7.048e-06 9.85e-07 0.8869 - 0.00375 6.637e-06 6.261e-07 0.8868 - 0.004063 6.273e-06 3.935e-07 0.8867 - 0.004375 5.949e-06 2.487e-07 0.8866 - 0.004688 5.657e-06 1.619e-07 0.8864 - 0.005 5.393e-06 1.12e-07 0.8863 - 0.005312 5.152e-06 8.483e-08 0.8861 - 0.005625 4.929e-06 7.137e-08 0.886 - 0.005938 4.721e-06 6.606e-08 0.8858 - 0.00625 4.524e-06 6.564e-08 0.8857 - 0.006563 4.335e-06 6.824e-08 0.8856 - 0.006875 4.152e-06 7.276e-08 0.8855 - 0.007187 3.973e-06 7.854e-08 0.8854 - 0.0075 3.797e-06 8.513e-08 0.8854 - 0.007812 3.624e-06 9.22e-08 0.8853 - 0.008125 3.454e-06 9.949e-08 0.8853 - 0.008438 3.288e-06 1.068e-07 0.8854 - 0.00875 3.126e-06 1.139e-07 0.8854 - 0.009063 2.969e-06 1.206e-07 0.8855 - 0.009375 2.818e-06 1.269e-07 0.8855 - 0.009688 2.674e-06 1.328e-07 0.8856 - 0.01 2.537e-06 1.381e-07 0.8857 - 0.01031 2.41e-06 1.429e-07 0.8858 - 0.01062 2.291e-06 1.472e-07 0.8859 - 0.01094 2.181e-06 1.511e-07 0.886 - 0.01125 2.079e-06 1.547e-07 0.8861 - 0.01188 1.904e-06 1.608e-07 0.8863 - 0.0125 1.759e-06 1.66e-07 0.8864 - 0.01313 1.639e-06 1.706e-07 0.8865 - 0.01375 1.542e-06 1.747e-07 0.8866 - 0.015 1.4e-06 1.815e-07 0.8867 - 0.01625 1.299e-06 1.867e-07 0.8868 - 0.0175 1.224e-06 1.902e-07 0.8868 - 0.01875 1.165e-06 1.921e-07 0.8869 - 0.02 1.117e-06 1.927e-07 0.8869 - 0.0225 1.042e-06 1.903e-07 0.8869 - 0.025 9.817e-07 1.848e-07 0.8869 - 0.0275 9.32e-07 1.775e-07 0.8869 - 0.03 8.896e-07 1.692e-07 0.8869 - 0.0325 8.53e-07 1.605e-07 0.8869 - 0.035 8.21e-07 1.52e-07 0.8869 - 0.0375 7.926e-07 1.437e-07 0.8869 - 0.04 7.673e-07 1.359e-07 0.8869 - 0.045 7.246e-07 1.221e-07 0.8869 - 0.05 6.887e-07 1.101e-07 0.8869 - 0.055 6.58e-07 9.986e-08 0.8869 - 0.06 6.312e-07 9.109e-08 0.8869 - 0.065 6.077e-07 8.357e-08 0.8869 - 0.07 5.869e-07 7.711e-08 0.8869 - 0.08 5.521e-07 6.687e-08 0.8869 - 0.09 5.231e-07 5.891e-08 0.8869 - 0.1 4.984e-07 5.26e-08 0.8869 - 0.1125 4.723e-07 4.644e-08 0.8869 - 0.125 4.502e-07 4.159e-08 0.8869 - 0.1375 4.311e-07 3.768e-08 0.8869 - 0.15 4.144e-07 3.449e-08 0.8869 - 0.175 3.876e-07 2.975e-08 0.8869 - 0.2 3.661e-07 2.626e-08 0.8869 - 0.225 3.484e-07 2.359e-08 0.8869 - 0.25 3.338e-07 2.15e-08 0.8869 - 0.3 3.122e-07 1.858e-08 0.8869 - 0.35 2.965e-07 1.653e-08 0.8869 - 0.4 2.851e-07 1.505e-08 0.8869 - 0.49 2.731e-07 1.34e-08 0.8869 - 0.5 2.731e-07 1.34e-08 0.8869 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> outlet <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -solution saved to flame1.csv diff --git a/test_problems/python/frac.cti b/test_problems/python/frac.cti deleted file mode 100644 index 15d3edf0f..000000000 --- a/test_problems/python/frac.cti +++ /dev/null @@ -1,106 +0,0 @@ -# -# Input file to test use of non-integral stoichiometric -# coefficients. Used with script frac.py. -# - -units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - -ideal_gas(name = "gas", - elements = " O H ", - species = """ H2 H O O2 OH H2O """, - reactions = "all", - initial_state = state(temperature = 300.0, - pressure = OneAtm) ) - - - -#------------------------------------------------------------------------------- -# Species data -#------------------------------------------------------------------------------- - -species(name = "H2", - atoms = " H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, - -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, - -9.179351730E+02, 6.830102380E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, - 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, - -9.501589220E+02, -3.205023310E+00] ) - ) -) - -species(name = "H", - atoms = " H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, - -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, - 2.547365990E+04, -4.466828530E-01] ), - NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, - 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, - 2.547365990E+04, -4.466829140E-01] ) - ) - ) - -species(name = "O", - atoms = " O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, - 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, - 2.912225920E+04, 2.051933460E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, - 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, - 2.921757910E+04, 4.784338640E+00] ) - ) - ) - -species(name = "O2", - atoms = " O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, - 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, - -1.063943560E+03, 3.657675730E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, - -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, - -1.088457720E+03, 5.453231290E+00] ) - ) - ) - -species(name = "OH", - atoms = " O:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, - 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, - 3.615080560E+03, -1.039254580E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, - 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, - 3.858657000E+03, 4.476696100E+00] ) - ) - ) - -species(name = "H2O", - atoms = " H:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, - 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, - -3.029372670E+04, -8.490322080E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, - -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, - -3.000429710E+04, 4.966770100E+00] ) - ) - ) - - -# An irreversible reaction with fractional product coefficients. -reaction( "H2O => 1.4 H + 0.6 OH + 0.2 O2", [1.0e13, 0.0, 0.0]) - -# A reversible reaction with fractional product coefficients. This is -# not allowed, and uncommenting this reaction will result in an error. -#reaction( "H2O <=> 1.3 H + 0.7 OH + 0.15 O2", [1.0e13, 0.0, 0.0]) - -# A reaction with fractional reactant stoichiometric -# coefficients. -reaction( "0.7 H2 + 0.6 OH + 0.2 O2 => H2O", [1.0e13, 0.0, 0.0], - order = "H2:0.8 OH:2 O2:1") - diff --git a/test_problems/python/frac.py b/test_problems/python/frac.py deleted file mode 100644 index 709ad8b66..000000000 --- a/test_problems/python/frac.py +++ /dev/null @@ -1,73 +0,0 @@ -# This script is used to test handling of non-integral product -# stoichiometric coefficients. See file frac.cti for more information. - -print 'testing handling of non-integral stoichiometric coefficients...' - -from Cantera import * -gas = importPhase('frac.cti') -gas.set(T = 2000, P = OneAtm, X = 'H2O:1.0, OH:0.1, H:0.2, O2:0.3, H2:0.4') - -ih2, ih, io, io2, ioh, ih2o = gas.speciesIndex(['H2','H','O','O2','OH','H2O']) - -# forward rates of progress -fwd_rop = gas.fwdRatesOfProgress() - -# species creation and destruction rates -cdot = gas.creationRates() -ddot = gas.destructionRates() - -nsp = gas.nSpecies() -nr = gas.nReactions() - -# print the reaction equations -print 'Reaction Equations:' -for i in range(nr): - print gas.reactionEqn(i) -print - -# print the creation rates, and check that the creation rates have the -# correct relationship to the reaction rates of progress -print 'Creation Rates: ' -for k in range(nsp-1): - print '%12s %10.4e %10.4e ' % (gas.speciesName(k), - cdot[k], cdot[k]/fwd_rop[0]) -print '%12s %10.4e %10.4e ' % (gas.speciesName(ih2o), - cdot[ih2o], cdot[ih2o]/fwd_rop[1]) - -# print the destruction rates, and check that the destruction rates have the -# correct relationship to the reaction rates of progress -print '\nDestruction Rates:' -for k in range(nsp-1): - print '%12s %10.4e %10.4e ' % (gas.speciesName(k), - ddot[k], ddot[k]/fwd_rop[1]) -print '%12s %10.4e %10.4e ' % (gas.speciesName(ih2o), - ddot[ih2o], ddot[ih2o]/fwd_rop[0]) -print - -# print the arrays of reactant and product stoichiometric coefficients - -x = gas.moleFractions() -c = gas.molarDensity() * x - -# rxn 2 orders from frac.cti -order_H2 = 0.8 -order_OH = 2.0 -order_O2 = 1.0 - -kf = gas.fwdRateConstants() -print '\nForward rate constants:' -print kf - -cproduct = pow(c[ih2],order_H2) * pow(c[ioh], order_OH) * pow(c[io2], order_O2) -print '\nFwd rate of progress, kf*concentration product, difference:' -r1 = fwd_rop[1] -r2 = cproduct*kf[1] -diff12 = (r1 - r2)/(r1 + r2) -if (abs(diff12) < 1.0E-10) : - diff12 = 0.0 -print r1, r2, diff12 -print -print 'Reactant stoichiometric coefficients:' -print gas.reactantStoichCoeffs() -print 'Product stoichiometric coefficients:' -print gas.productStoichCoeffs() diff --git a/test_problems/python/frac_blessed.out b/test_problems/python/frac_blessed.out deleted file mode 100644 index 062385e57..000000000 --- a/test_problems/python/frac_blessed.out +++ /dev/null @@ -1,42 +0,0 @@ -testing handling of non-integral stoichiometric coefficients... -Reaction Equations: -H2O => 1.4 H + 0.2 O2 + 0.6 OH -0.7 H2 + 0.2 O2 + 0.6 OH => H2O - -Creation Rates: - H2 0.0000e+00 0.0000e+00 - H 4.2653e+10 1.4000e+00 - O 0.0000e+00 0.0000e+00 - O2 6.0933e+09 2.0000e-01 - OH 1.8280e+10 6.0000e-01 - H2O 1.5750e-08 1.0000e+00 - -Destruction Rates: - H2 1.1025e-08 7.0000e-01 - H 0.0000e+00 0.0000e+00 - O 0.0000e+00 0.0000e+00 - O2 3.1501e-09 2.0000e-01 - OH 9.4503e-09 6.0000e-01 - H2O 3.0466e+10 1.0000e+00 - - -Forward rate constants: -[ 1.00000000e+13 3.98107200e+04] - -Fwd rate of progress, kf*concentration product, difference: -1.57505106844e-08 1.57505106844e-08 0.0 - -Reactant stoichiometric coefficients: -[[ 0. 0.7] - [ 0. 0. ] - [ 0. 0. ] - [ 0. 0.2] - [ 0. 0.6] - [ 1. 0. ]] -Product stoichiometric coefficients: -[[ 0. 0. ] - [ 1.4 0. ] - [ 0. 0. ] - [ 0.2 0. ] - [ 0.6 0. ] - [ 0. 1. ]] diff --git a/test_problems/python/tut1/cleanup b/test_problems/python/tut1/cleanup deleted file mode 100755 index a964a60bd..000000000 --- a/test_problems/python/tut1/cleanup +++ /dev/null @@ -1,2 +0,0 @@ -#!/bin/sh -/bin/rm -f csvCode.txt ct2ctml.log diff_test.out output.txt gri30.xml diff --git a/test_problems/python/tut1/output_blessed.txt b/test_problems/python/tut1/output_blessed.txt deleted file mode 100644 index 4bcacd20c..000000000 --- a/test_problems/python/tut1/output_blessed.txt +++ /dev/null @@ -1,370 +0,0 @@ - - - Tutorial 1: Getting started - - - - gri30: - - temperature 300 K - pressure 101325 Pa - density 0.081889 kg/m^3 - mean mol. weight 2.01588 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy 26470.1 5.336e+04 J - internal energy -1.21088e+06 -2.441e+06 J - entropy 64914 1.309e+05 J/K - Gibbs function -1.94477e+07 -3.92e+07 J - heat capacity c_p 14311.8 2.885e+04 J/K - heat capacity c_v 10187.3 2.054e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 1 1 -15.7173 - H 0 0 - O 0 0 - O2 0 0 - OH 0 0 - H2O 0 0 - HO2 0 0 - H2O2 0 0 - C 0 0 - CH 0 0 - CH2 0 0 - CH2(S) 0 0 - CH3 0 0 - CH4 0 0 - CO 0 0 - CO2 0 0 - HCO 0 0 - CH2O 0 0 - CH2OH 0 0 - CH3O 0 0 - CH3OH 0 0 - C2H 0 0 - C2H2 0 0 - C2H3 0 0 - C2H4 0 0 - C2H5 0 0 - C2H6 0 0 - HCCO 0 0 - CH2CO 0 0 - HCCOH 0 0 - N 0 0 - NH 0 0 - NH2 0 0 - NH3 0 0 - NNH 0 0 - NO 0 0 - NO2 0 0 - N2O 0 0 - HNO 0 0 - CN 0 0 - HCN 0 0 - H2CN 0 0 - HCNN 0 0 - HCNO 0 0 - HOCN 0 0 - HNCO 0 0 - NCO 0 0 - N2 0 0 - AR 0 0 - C3H7 0 0 - C3H8 0 0 - CH2CHO 0 0 - CH3CHO 0 0 - - - gri30: - - temperature 1200 K - pressure 405300 Pa - density 0.081889 kg/m^3 - mean mol. weight 2.01588 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy 1.32956e+07 2.68e+07 J - internal energy 8.3462e+06 1.682e+07 J - entropy 79509.9 1.603e+05 J/K - Gibbs function -8.21163e+07 -1.655e+08 J - heat capacity c_p 15377.9 3.1e+04 J/K - heat capacity c_v 11253.5 2.269e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 1 1 -16.5912 - H 0 0 - O 0 0 - O2 0 0 - OH 0 0 - H2O 0 0 - HO2 0 0 - H2O2 0 0 - C 0 0 - CH 0 0 - CH2 0 0 - CH2(S) 0 0 - CH3 0 0 - CH4 0 0 - CO 0 0 - CO2 0 0 - HCO 0 0 - CH2O 0 0 - CH2OH 0 0 - CH3O 0 0 - CH3OH 0 0 - C2H 0 0 - C2H2 0 0 - C2H3 0 0 - C2H4 0 0 - C2H5 0 0 - C2H6 0 0 - HCCO 0 0 - CH2CO 0 0 - HCCOH 0 0 - N 0 0 - NH 0 0 - NH2 0 0 - NH3 0 0 - NNH 0 0 - NO 0 0 - NO2 0 0 - N2O 0 0 - HNO 0 0 - CN 0 0 - HCN 0 0 - H2CN 0 0 - HCNN 0 0 - HCNO 0 0 - HOCN 0 0 - HNCO 0 0 - NCO 0 0 - N2 0 0 - AR 0 0 - C3H7 0 0 - C3H8 0 0 - CH2CHO 0 0 - CH3CHO 0 0 - - - gri30: - - temperature 900 K - pressure 100000 Pa - density 0.369279 kg/m^3 - mean mol. weight 27.6332 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy 455660 1.259e+07 J - internal energy 184862 5.108e+06 J - entropy 8529.31 2.357e+05 J/K - Gibbs function -7.22072e+06 -1.995e+08 J - heat capacity c_p 1304.4 3.604e+04 J/K - heat capacity c_v 1003.52 2.773e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0 0 - H 0 0 - O 0 0 - O2 0.190114 0.220149 -27.9596 - OH 0 0 - H2O 0 0 - HO2 0 0 - H2O2 0 0 - C 0 0 - CH 0 0 - CH2 0 0 - CH2(S) 0 0 - CH3 0 0 - CH4 0.095057 0.0551863 -37.0813 - CO 0 0 - CO2 0 0 - HCO 0 0 - CH2O 0 0 - CH2OH 0 0 - CH3O 0 0 - CH3OH 0 0 - C2H 0 0 - C2H2 0 0 - C2H3 0 0 - C2H4 0 0 - C2H5 0 0 - C2H6 0 0 - HCCO 0 0 - CH2CO 0 0 - HCCOH 0 0 - N 0 0 - NH 0 0 - NH2 0 0 - NH3 0 0 - NNH 0 0 - NO 0 0 - NO2 0 0 - N2O 0 0 - HNO 0 0 - CN 0 0 - HCN 0 0 - H2CN 0 0 - HCNN 0 0 - HCNO 0 0 - HOCN 0 0 - HNCO 0 0 - NCO 0 0 - N2 0.714829 0.724665 -24.935 - AR 0 0 - C3H7 0 0 - C3H8 0 0 - CH2CHO 0 0 - CH3CHO 0 0 - - - gri30: - - temperature 1235.23 K - pressure 193934 Pa - density 0.545252 kg/m^3 - mean mol. weight 28.8752 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy 5.56724e+06 1.608e+08 J - internal energy 5.21156e+06 1.505e+08 J - entropy 10866.6 3.138e+05 J/K - Gibbs function -7.85549e+06 -2.268e+08 J - heat capacity c_p 2258.12 6.52e+04 J/K - heat capacity c_v 1970.18 5.689e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0.0188679 0.00131724 -21.3768 - H 0.0188679 0.000658618 2.45072 - O 0.0188679 0.0104545 -0.130264 - O2 0.0188679 0.020909 -30.495 - OH 0.0188679 0.0111131 -23.9578 - H2O 0.0188679 0.0117717 -52.4329 - HO2 0.0188679 0.0215676 -32.8359 - H2O2 0.0188679 0.0222262 -48.7862 - C 0.0188679 0.00784834 45.7869 - CH 0.0188679 0.00850696 30.4521 - CH2 0.0188679 0.00916558 8.43598 - CH2(S) 0.0188679 0.00916558 12.8299 - CH3 0.0188679 0.0098242 -16.0065 - CH4 0.0188679 0.0104828 -36.8745 - CO 0.0188679 0.0183028 -40.2646 - CO2 0.0188679 0.0287573 -70.9103 - HCO 0.0188679 0.0189614 -29.3505 - CH2O 0.0188679 0.0196201 -43.7869 - CH2OH 0.0188679 0.0202787 -38.854 - CH3O 0.0188679 0.0202787 -33.4663 - CH3OH 0.0188679 0.0209373 -56.6067 - C2H 0.0188679 0.0163553 22.4849 - C2H2 0.0188679 0.0170139 -9.62065 - C2H3 0.0188679 0.0176725 -6.88586 - C2H4 0.0188679 0.0183312 -29.6415 - C2H5 0.0188679 0.0189898 -27.3078 - C2H6 0.0188679 0.0196484 -45.4153 - HCCO 0.0188679 0.0268098 -20.3438 - CH2CO 0.0188679 0.0274684 -42.3074 - HCCOH 0.0188679 0.0274684 -29.6958 - N 0.0188679 0.00915242 22.608 - NH 0.0188679 0.00981104 7.2794 - NH2 0.0188679 0.0104697 -11.0016 - NH3 0.0188679 0.0111283 -34.4022 - NNH 0.0188679 0.0189635 -9.19194 - NO 0.0188679 0.0196069 -22.2473 - NO2 0.0188679 0.0300614 -32.3728 - N2O 0.0188679 0.0287593 -25.4986 - HNO 0.0188679 0.0202655 -22.6121 - CN 0.0188679 0.0170008 12.6004 - HCN 0.0188679 0.0176594 -18.1967 - H2CN 0.0188679 0.018318 -10.0875 - HCNN 0.0188679 0.0268118 6.88522 - HCNO 0.0188679 0.0281139 -20.4444 - HOCN 0.0188679 0.0281139 -37.9279 - HNCO 0.0188679 0.0281139 -48.2213 - NCO 0.0188679 0.0274552 -22.1878 - N2 0.0188679 0.0183048 -28.7463 - AR 0.0188679 0.0261032 -23.5881 - C3H7 0.0188679 0.0281554 -36.9365 - C3H8 0.0188679 0.028814 -55.0607 - CH2CHO 0.0188679 0.028127 -38.8293 - CH3CHO 0.0188679 0.0287856 -57.467 - - - gri30: - - temperature 1235.23 K - pressure 368222 Pa - density 0.545252 kg/m^3 - mean mol. weight 15.2079 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy 1.26294e+07 1.921e+08 J - internal energy 1.19541e+07 1.818e+08 J - entropy 15645.4 2.379e+05 J/K - Gibbs function -6.69611e+06 -1.018e+08 J - heat capacity c_p 2918.61 4.439e+04 J/K - heat capacity c_v 2371.89 3.607e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0.14234 0.0188679 -18.7148 - H 0.284681 0.0188679 5.8058 - O 0.0179345 0.0188679 0.460166 - O2 0.00896725 0.0188679 -30.5977 - OH 0.0168716 0.0188679 -23.4285 - H2O 0.0159277 0.0188679 -51.9612 - HO2 0.00869341 0.0188679 -32.9696 - H2O2 0.0084358 0.0188679 -48.95 - C 0.0238899 0.0188679 46.664 - CH 0.0220403 0.0188679 31.2487 - CH2 0.0204565 0.0188679 9.15798 - CH2(S) 0.0204565 0.0188679 13.5519 - CH3 0.0190851 0.0188679 -15.3539 - CH4 0.017886 0.0188679 -36.2868 - CO 0.0102441 0.0188679 -40.2341 - CO2 0.00651994 0.0188679 -71.3318 - HCO 0.00988827 0.0188679 -29.3554 - CH2O 0.00955633 0.0188679 -43.8259 - CH2OH 0.00924596 0.0188679 -38.9261 - CH3O 0.00924596 0.0188679 -33.5384 - CH3OH 0.00895511 0.0188679 -56.7108 - C2H 0.0114639 0.0188679 22.6278 - C2H2 0.0110201 0.0188679 -9.51722 - C2H3 0.0106094 0.0188679 -6.8204 - C2H4 0.0102283 0.0188679 -29.6127 - C2H5 0.00987352 0.0188679 -27.3142 - C2H6 0.00954255 0.0188679 -45.4558 - HCCO 0.00699356 0.0188679 -20.6951 - CH2CO 0.00682587 0.0188679 -42.6829 - HCCOH 0.00682587 0.0188679 -30.0714 - N 0.0204859 0.0188679 23.3314 - NH 0.0191107 0.0188679 7.93336 - NH2 0.0179085 0.0188679 -10.4126 - NH3 0.0168486 0.0188679 -33.8742 - NNH 0.00988722 0.0188679 -9.19699 - NO 0.00956275 0.0188679 -22.2857 - NO2 0.0062371 0.0188679 -32.8386 - N2O 0.00651948 0.0188679 -25.9201 - HNO 0.00925196 0.0188679 -22.6835 - CN 0.0110287 0.0188679 12.7046 - HCN 0.0106174 0.0188679 -18.1305 - H2CN 0.0102356 0.0188679 -10.0579 - HCNN 0.00699304 0.0188679 6.53384 - HCNO 0.00666916 0.0188679 -20.8432 - HOCN 0.00666916 0.0188679 -38.3267 - HNCO 0.00666916 0.0188679 -48.6201 - NCO 0.00682915 0.0188679 -22.5629 - N2 0.010243 0.0188679 -28.716 - AR 0.00718287 0.0188679 -23.9127 - C3H7 0.00665933 0.0188679 -37.3368 - C3H8 0.00650712 0.0188679 -55.4841 - CH2CHO 0.00666604 0.0188679 -39.2286 - CH3CHO 0.00651352 0.0188679 -57.8894 - diff --git a/test_problems/python/tut1/tut1.py b/test_problems/python/tut1/tut1.py deleted file mode 100644 index 887689aa9..000000000 --- a/test_problems/python/tut1/tut1.py +++ /dev/null @@ -1,288 +0,0 @@ -################################# -print """ - - Tutorial 1: Getting started - -""" -################################## - - -# Put this statement at the top of each Python script to import the -# most commonly-used parts of Cantera: - -from Cantera import * - -# The first thing you need is an object representing some phase of -# matter. We'll create here a gas mixture: -gas1 = GRI30() - -# To view the state of the mixture, just print it: -print gas1 - -# You should see something like this: -# -# temperature 300 K -# pressure 101325 Pa -# density 0.081889 kg/m^3 -# mean mol. weight 2.01588 amu - -# 1 kg 1 kmol -# ----------- ------------ -# enthalpy 26470.1 5.336e+04 J -# internal energy -1.21088e+06 -2.441e+06 J -# entropy 64914 1.309e+05 J/K -# Gibbs function -1.94477e+07 -3.92e+07 J -# heat capacity c_p 14311.8 2.885e+04 J/K -# heat capacity c_v 10187.3 2.054e+04 J/K - -# X Y -# ------------- ------------ -# H2 1.000000e+00 1.000000e+00 -# H 0.000000e+00 0.000000e+00 -# O 0.000000e+00 0.000000e+00 -# O2 0.000000e+00 0.000000e+00 -# OH 0.000000e+00 0.000000e+00 -# H2O 0.000000e+00 0.000000e+00 -# HO2 0.000000e+00 0.000000e+00 -# H2O2 0.000000e+00 0.000000e+00 -# C 0.000000e+00 0.000000e+00 -# CH 0.000000e+00 0.000000e+00 -# CH2 0.000000e+00 0.000000e+00 -# CH2(S) 0.000000e+00 0.000000e+00 -# CH3 0.000000e+00 0.000000e+00 -# CH4 0.000000e+00 0.000000e+00 -# CO 0.000000e+00 0.000000e+00 -# CO2 0.000000e+00 0.000000e+00 -# HCO 0.000000e+00 0.000000e+00 -# CH2O 0.000000e+00 0.000000e+00 -# CH2OH 0.000000e+00 0.000000e+00 -# CH3O 0.000000e+00 0.000000e+00 -# CH3OH 0.000000e+00 0.000000e+00 -# C2H 0.000000e+00 0.000000e+00 -# C2H2 0.000000e+00 0.000000e+00 -# C2H3 0.000000e+00 0.000000e+00 -# C2H4 0.000000e+00 0.000000e+00 -# C2H5 0.000000e+00 0.000000e+00 -# C2H6 0.000000e+00 0.000000e+00 -# HCCO 0.000000e+00 0.000000e+00 -# CH2CO 0.000000e+00 0.000000e+00 -# HCCOH 0.000000e+00 0.000000e+00 -# N 0.000000e+00 0.000000e+00 -# NH 0.000000e+00 0.000000e+00 -# NH2 0.000000e+00 0.000000e+00 -# NH3 0.000000e+00 0.000000e+00 -# NNH 0.000000e+00 0.000000e+00 -# NO 0.000000e+00 0.000000e+00 -# NO2 0.000000e+00 0.000000e+00 -# N2O 0.000000e+00 0.000000e+00 -# HNO 0.000000e+00 0.000000e+00 -# CN 0.000000e+00 0.000000e+00 -# HCN 0.000000e+00 0.000000e+00 -# H2CN 0.000000e+00 0.000000e+00 -# HCNN 0.000000e+00 0.000000e+00 -# HCNO 0.000000e+00 0.000000e+00 -# HOCN 0.000000e+00 0.000000e+00 -# HNCO 0.000000e+00 0.000000e+00 -# NCO 0.000000e+00 0.000000e+00 -# N2 0.000000e+00 0.000000e+00 -# AR 0.000000e+00 0.000000e+00 -# C3H7 0.000000e+00 0.000000e+00 -# C3H8 0.000000e+00 0.000000e+00 -# CH2CHO 0.000000e+00 0.000000e+00 -# CH3CHO 0.000000e+00 0.000000e+00 -# -# What you have just done is to create an object ("gas1") that -# implements GRI-Mech 3.0, the 53-species, 325-reaction natural gas -# combustion mechanism developed by Gregory P. Smith, David M. Golden, -# Michael Frenklach, Nigel W. Moriarty, Boris Eiteneer, Mikhail -# Goldenberg, C. Thomas Bowman, Ronald K. Hanson, Soonho Song, William -# C. Gardiner, Jr., Vitali V. Lissianski, and Zhiwei Qin. See -# http://www.me.berkeley.edu/gri_mech/ for more information. -# -# The object created by GI30() has properties you would expect for a gas -# mixture - it has a temperature, a pressure, species mole and mass -# fractions, etc. As we'll soon see, it has many more properties. -# -# The summary of the state of 'gas1' printed above shows that new -# objects created by function GRI30() start out with a temperature of -# 300 K, a pressure of 1 atm, and have a composition that consists of -# only one species, in this case hydrogen. There is nothing special -# about H2 - it just happens to be the first species listed in the -# input file defining GRI-Mech 3.0 that the 'GRI30' function reads. In -# general, whichever species is listed first will initially have a -# mole fraction of 1.0, and all of the others will be zero. - - -# Setting the state -# ----------------- - -# The state of the object can easily be changed. For example, - -gas1.setTemperature(1200) - -# sets the temperature to 1200 K. (Cantera always uses SI units.) -# After this statement, - -print gas1 - -# results in: -# -# temperature 1200 K -# pressure 405300 Pa -# density 0.081896 kg/m^3 -# mean mol. weight 2.01594 amu -# -# X Y -# ------------- ------------ -# H2 1.000000e+000 1.000000e+000 -# (other species not shown) -# -# Notice that the temperature has been changed as requested, but the -# pressure has changed too. The density and composition have -# not. -# -# When setting properties individually, some convention needs to be -# adopted to specify which other properties are held constant. This is -# because thermodynamics requires that *two* properties (not one) in -# addition to composition information be specified to fix the -# intensive state of a substance (or mixture). -# -# Cantera adopts the following convention: only one of the set -# (temperature, density, mass fractions) is altered by setting any -# single property. This means that: -# -# a) Setting the temperature is done holding density and -# composition fixed. (The pressure changes.) - -# b) Setting the pressure is done holding temperature and -# composition fixed. (The density changes.) -# -# c) Setting the composition is done holding temperature -# and density fixed. (The pressure changes). -# - -# Instead of using a method like 'setTemperature' to set one property, -# you can use a single method 'set' to set any property or combination -# of properties: - -gas1.set(Temperature = 900.0, Pressure = 1.e5) - -# This statement sets both temperature and pressure at the same -# time. Any number of property/value pairs can be specified in a -# call to 'set'. For example, the following sets the mole fractions -# too: - -gas1.set(Temperature = 900.0, Pressure = 1.e5, - MoleFractions = 'CH4:1,O2:2,N2:7.52') - -# The 'set' function also accepts abbreviated property names: - -gas1.set(T = 900.0, P = 1.0e5, X = 'CH4:1,O2:2,N2:7.52') - -# Either version results in: -print gas1 - -# temperature 900 K -# pressure 100000 Pa -# density 0.369279 kg/m^3 -# mean mol. weight 27.6332 amu - -# 1 kg 1 kmol -# ----------- ------------ -# enthalpy 455660 1.259e+07 J -# internal energy 184862 5.108e+06 J -# entropy 8529.31 2.357e+05 J/K -# Gibbs function -7.22072e+06 -1.995e+08 J -# heat capacity c_p 1304.4 3.604e+04 J/K -# heat capacity c_v 1003.52 2.773e+04 J/K - -# X Y -# ------------- ------------ -# H2 0.000000e+00 0.000000e+00 -# H 0.000000e+00 0.000000e+00 -# O 0.000000e+00 0.000000e+00 -# O2 1.901141e-01 2.201487e-01 -# OH 0.000000e+00 0.000000e+00 -# H2O 0.000000e+00 0.000000e+00 -# HO2 0.000000e+00 0.000000e+00 -# H2O2 0.000000e+00 0.000000e+00 -# C 0.000000e+00 0.000000e+00 -# CH 0.000000e+00 0.000000e+00 -# CH2 0.000000e+00 0.000000e+00 -# CH2(S) 0.000000e+00 0.000000e+00 -# CH3 0.000000e+00 0.000000e+00 -# CH4 9.505703e-02 5.518632e-02 -# CO 0.000000e+00 0.000000e+00 -# CO2 0.000000e+00 0.000000e+00 -# HCO 0.000000e+00 0.000000e+00 -# CH2O 0.000000e+00 0.000000e+00 -# CH2OH 0.000000e+00 0.000000e+00 -# CH3O 0.000000e+00 0.000000e+00 -# CH3OH 0.000000e+00 0.000000e+00 -# C2H 0.000000e+00 0.000000e+00 -# C2H2 0.000000e+00 0.000000e+00 -# C2H3 0.000000e+00 0.000000e+00 -# C2H4 0.000000e+00 0.000000e+00 -# C2H5 0.000000e+00 0.000000e+00 -# C2H6 0.000000e+00 0.000000e+00 -# HCCO 0.000000e+00 0.000000e+00 -# CH2CO 0.000000e+00 0.000000e+00 -# HCCOH 0.000000e+00 0.000000e+00 -# N 0.000000e+00 0.000000e+00 -# NH 0.000000e+00 0.000000e+00 -# NH2 0.000000e+00 0.000000e+00 -# NH3 0.000000e+00 0.000000e+00 -# NNH 0.000000e+00 0.000000e+00 -# NO 0.000000e+00 0.000000e+00 -# NO2 0.000000e+00 0.000000e+00 -# N2O 0.000000e+00 0.000000e+00 -# HNO 0.000000e+00 0.000000e+00 -# CN 0.000000e+00 0.000000e+00 -# HCN 0.000000e+00 0.000000e+00 -# H2CN 0.000000e+00 0.000000e+00 -# HCNN 0.000000e+00 0.000000e+00 -# HCNO 0.000000e+00 0.000000e+00 -# HOCN 0.000000e+00 0.000000e+00 -# HNCO 0.000000e+00 0.000000e+00 -# NCO 0.000000e+00 0.000000e+00 -# N2 7.148289e-01 7.246650e-01 -# AR 0.000000e+00 0.000000e+00 -# C3H7 0.000000e+00 0.000000e+00 -# C3H8 0.000000e+00 0.000000e+00 -# CH2CHO 0.000000e+00 0.000000e+00 -# CH3CHO 0.000000e+00 0.000000e+00 - - -# Other properties may also be set using 'set', including some that -# can only be set in combination with others. The following property -# pairs may be set: (Enthalpy, Pressure), (IntEnergy, Volume), -# (Entropy, Volume), (Entropy, Pressure). In each case, the values of -# the extensive properties must be entered *per unit mass*. - -# Setting the enthalpy and pressure: -gas1.set(Enthalpy = 2*gas1.enthalpy_mass(), Pressure = 2*OneAtm) - -# This sets gas1 to a state with P = 2 atm, and a specific enthalpy -# twice its previous value. - -# Note that the abbreviations T, P, H, U, S, V can also be used with -# the 'set' method. - -# The composition above was specified using a string. The format is a -# comma-separated list of : -# pairs. The mole numbers will be normalized to produce the mole -# fractions, and therefore they are 'relative' mole numbers. Mass -# fractions can be set in this way too by changing 'X' to 'Y' in the -# above statement. - -# The composition can also be set using an array, which must have the -# same size as the number of species. For example, to set all 53 mole -# fractions to the same value, do this: - -x = ones(53,'d'); # NumPy array of 53 ones -gas1.set(X = x) -print gas1 - -# To set the mass fractions to equal values: -gas1.set(Y = x) -print gas1 diff --git a/test_problems/python/tut2/cleanup b/test_problems/python/tut2/cleanup deleted file mode 100755 index a964a60bd..000000000 --- a/test_problems/python/tut2/cleanup +++ /dev/null @@ -1,2 +0,0 @@ -#!/bin/sh -/bin/rm -f csvCode.txt ct2ctml.log diff_test.out output.txt gri30.xml diff --git a/test_problems/python/tut2/output_blessed.txt b/test_problems/python/tut2/output_blessed.txt deleted file mode 100644 index 01e8c731f..000000000 --- a/test_problems/python/tut2/output_blessed.txt +++ /dev/null @@ -1,7 +0,0 @@ - - - Tutorial 2: Using your own reaction mechanism files - - -[ 0.9 0.1 0. 0. 0. 0. 0. 0. ] --58790419.2171 95433492.2147 diff --git a/test_problems/python/tut2/tut2.py b/test_problems/python/tut2/tut2.py deleted file mode 100644 index 6c42cfa60..000000000 --- a/test_problems/python/tut2/tut2.py +++ /dev/null @@ -1,129 +0,0 @@ -#################################################################### -print """ - - Tutorial 2: Using your own reaction mechanism files - -""" -#################################################################### -from Cantera import * -from time import clock -t0 = clock() - -# In the last tutorial, we used function GRI30 to create an object -# that models an ideal gas mixture with the species and reactions of -# GRI-Mech 3.0. Another way to do this is shown here, with statements -# added to measure how long this takes: - -gas1 = importPhase('gri30.cti', 'gri30') -# print 'time to create gas1 = ',clock() - t0 - -# Function 'importPhase' constructs an object representing a phase of -# matter by reading in attributes of the phase from a file, which in -# this case is 'gri30.cti'. This file contains several phase -# spcifications; the one we want here is 'gri30', which is specified -# by the second argument. This file contains a complete specification -# of the GRI-Mech 3.0 reaction mechanism, including element data -# (name, atomic weight), species data (name, elemental composition, -# coefficients to compute thermodynamic and transport properties), and -# reaction data (stoichiometry, rate coefficient parameters). The file -# is written in a format understood by Cantera, which is described in -# the document "Defining Phases and Interfaces." - -# On some systems, processing long CTI files like gri30.cti can be a -# little slow. For example, using a typical laptop computer running -# Windows 2000, the statement above takes more than 4 s, while on a -# Mac Powerbook G4 of similar CPU speed it takes only 0.3 s. In any -# case, running it again takes much less time, because Cantera -# 'remembers' files it has already processed and doesn't need to read -# them in again: - -t0 = clock() -gas1b = importPhase('gri30.cti', 'gri30') -# print 'time to create gas1 again = ',clock() - t0 - - -# CTI files distributed with Cantera -#----------------------------------- - -# Several reaction mechanism files in this format are included in the -# Cantera distribution, including ones that model high-temperature -# air, a hydrogen/oxygen reaction mechanism, and a few surface -# reaction mechanisms. Under Windows, these files may be located in -# 'C:\Program Files\Common Files\Cantera', or in 'C:\cantera\data', -# depending on how you installed Cantera and the options you -# specified. On a unix/linux/Mac OSX machine, they are usually kept -# in the 'data' subdirectory within the Cantera installation -# directory. - -# If for some reason Cantera has difficulty finding where these files -# are on your system, set environment variable CANTERA_DATA to the -# directory where they are located. Alternatively, you can call function -# addDirectory to add a directory to the Cantera search path: -addDirectory('/usr/local/cantera/my_data_files') - -# Cantera input files are plain text files, and can be created with -# any text editor. See the document 'Defining Phases and Interfaces' -# for more information. - -# A Cantera input file may contain more than one phase specification, -# or may contain specifications of interfaces (surfaces). Here we -# import definitions of two bulk phases and the interface between them -# from file diamond.cti: - -gas2 = importPhase('diamond.cti', 'gas') # a gas - -diamond = importPhase('diamond.cti','diamond') # bulk diamond - -diamonnd_surf = importInterface('diamond.cti','diamond_100', - phases = [gas2, diamond]) - -# Note that the bulk (i.e., 3D) phases that participate in the surface -# reactions must also be passed as arguments to importInterface. - -# Multiple phases defined in the same input file can be imported with -# one statement: -[gas3, diamond2] = importPhases('diamond.cti', ['gas','diamond']) - -# Note that when Cantera reads a .cti input file, wherever it is -# located, it always writes a file of the same name but with extension -# .xml *in the local directory*. If you happen to have some other file -# by that name, it will be overwritten. Once the XML file is created, -# you can use it instead of the .cti file, which will result in -# somewhat faster startup. - -gas4 = importPhase('gri30.xml','gri30') - -# Interfaces can be imported from XML files too. -diamonnd_surf2 = importInterface('diamond.xml','diamond_100', - phases = [gas2, diamond]) - - - -# Converting CK-format files -# -------------------------- - -# Many existing reaction mechanism files are in "CK format," by which -# we mean the input file format developed for use with the Chemkin-II -# software package. [See R. J. Kee, F. M. Rupley, and J. A. Miller, -# Sandia National Laboratories Report SAND89-8009 (1989).] - -# Cantera comes with a converter utility program 'ck2cti' (or -# 'ck2cti.exe') that converts CK format into Cantera format. This -# program should be run from the command line first to convert any CK -# files you plan to use into Cantera format. This utility program can -# also be downloaded from the Cantera User's Group web site. -# -# Here's an example of how to use it: -# -# ck2cti -i mech.inp -t therm.dat -tr tran.dat -id mymech > mech.cti -# - -# -# Print out a few things to make sure the tutorial is working - -cc = diamonnd_surf2.coverages() -print cc - -# will get infs because coverages are zero. -gg = diamonnd_surf2.chemPotentials() -print gg[0], gg[1] diff --git a/test_problems/python/tut3/cleanup b/test_problems/python/tut3/cleanup deleted file mode 100755 index a964a60bd..000000000 --- a/test_problems/python/tut3/cleanup +++ /dev/null @@ -1,2 +0,0 @@ -#!/bin/sh -/bin/rm -f csvCode.txt ct2ctml.log diff_test.out output.txt gri30.xml diff --git a/test_problems/python/tut3/output_blessed.txt b/test_problems/python/tut3/output_blessed.txt deleted file mode 100644 index 312bcb348..000000000 --- a/test_problems/python/tut3/output_blessed.txt +++ /dev/null @@ -1,579 +0,0 @@ - - - Tutorial 3: Getting Help - - -Cantera.solution.Solution -Help on class Solution in module Cantera.solution: - -class Solution(Cantera.ThermoPhase.ThermoPhase, Cantera.Kinetics.Kinetics, Cantera.Transport.Transport) - | A class for chemically-reacting solutions. - | - | Instances can be created to represent any type of solution -- a - | mixture of gases, a liquid solution, or a solid solution, for - | example. - | - | Class Solution derives from classes ThermoPhase, Kinetics, and - | Transport. It defines very few methods of its own, and is - | provided largely for convenience, so that a single object can be - | used to compute thermodynamic, kinetic, and transport properties - | of a solution. Functions like IdealGasMix and others defined in - | module gases return objects of class Solution. - | - | Method resolution order: - | Solution - | Cantera.ThermoPhase.ThermoPhase - | Cantera.Phase.Phase - | Cantera.Kinetics.Kinetics - | Cantera.Transport.Transport - | - | Methods defined here: - | - | __del__(self) - | - | __init__(self, src='', id='', loglevel=0, debug=0) - | - | __repr__(self) - | - | name(self) - | - | set(self, **options) - | Set various properties. - | T --- temperature [K] - | P --- pressure [Pa] - | Rho --- density [kg/m3] - | V --- specific volume [m3/kg] - | H --- specific enthalpy [J/kg] - | U --- specific internal energy [J/kg] - | S --- specific entropy [J/kg/K] - | X --- mole fractions (string or array) - | Y --- mass fractions (string or array) - | Vapor --- saturated vapor fraction - | Liquid --- saturated liquid fraction - | - | ---------------------------------------------------------------------- - | Methods inherited from Cantera.ThermoPhase.ThermoPhase: - | - | chemPotentials(self, species=[]) - | Species chemical potentials. - | - | This method returns an array containing the species - | chemical potentials [J/kmol]. The expressions used to - | compute these depend on the model implemented by the - | underlying kernel thermo manager. - | - | cp_R(self, species=[]) - | Pure species non-dimensional heat capacities - | at constant pressure. - | - | This method returns an array containing the pure-species - | standard-state heat capacities divided by R. For gaseous - | species, these values are ideal gas heat capacities. - | - | cp_mass(self) - | Specific heat at constant pressure [J/kg/K]. - | - | cp_mole(self) - | The molar heat capacity at constant pressure [J/kmol/K]. - | - | cv_mass(self) - | Specific heat at constant volume [J/kg/K]. - | - | cv_mole(self) - | The molar heat capacity at constant volume [J/kmol/K]. - | - | electricPotential(self) - | Electric potential [V]. - | - | elementPotentials(self, elements=[]) - | Element potentials of the elements. - | - | This method returns an array containing the element potentials - | [J/kmol]. The element potentials are only defined for - | equilibrium states. This method first sets the composition to - | a state of equilibrium holding T and P constant, then computes - | the element potentials for this equilibrium state. - | - | enthalpies_RT(self, species=[]) - | Pure species non-dimensional reference state enthalpies. - | - | This method returns an array containing the pure-species - | standard-state enthalpies divided by RT. For gaseous species, - | these values are ideal gas enthalpies. - | - | enthalpy_mass(self) - | Specific enthalpy [J/kg]. - | - | enthalpy_mole(self) - | The molar enthalpy [J/kmol]. - | - | entropies_R(self, species=[]) - | Pure species non-dimensional entropies. - | - | This method returns an array containing the pure-species - | standard-state entropies divided by R. For gaseous species, - | these values are ideal gas entropies. - | - | entropy_mass(self) - | Specific entropy [J/kg/K]. - | - | entropy_mole(self) - | The molar entropy [J/kmol/K]. - | - | equilibrate(self, XY, solver=-1, rtol=1.0000000000000001e-09, maxsteps=1000, maxiter=100, loglevel=0) - | Set to a state of chemical equilibrium holding property pair - | 'XY' constant. - | - | XY --- A two-letter string, which must be one of the set - | ['TP','TV','HP','SP','SV','UV','PT','VT','PH','PS','VS','VU']. - | If H, U, S, or V is specified, the value must be the specific - | value (per unit mass) - | - | solver --- Specifies the equilibrium solver to use. If solver = - | 0, a fast solver using the element potential method will be - | used. If solver > 0, a slower but more robust Gibbs - | minimization solver will be used. If solver < 0 or - | unspecified, the fast solver will be tried first, then if it - | fails the other will be tried. - | - | rtol -- the relative error tolerance. - | - | maxsteps -- maximum number of steps in composition to take to - | find a converged solution. - | - | maxiter -- for the Gibbs minimization solver only, this - | specifies the number of 'outer' iterations on T or P when some - | property pair other than TP is specified. - | - | loglevel -- set to a value > 0 to write diagnostic output to a - | file in HTML format. Larger values generate more detailed - | information. The file will be named 'equilibrate_log.html.' - | Subsequent files will be named 'equillibrate_log1.html', etc., - | so that log files are not overwritten. - | - | gibbs_RT(self, species=[]) - | Pure species non-dimensional Gibbs free energies. - | - | This method returns an array containing the pure-species - | standard-state Gibbs free energies divided by R. - | For gaseous species, these are ideal gas values. - | - | gibbs_mass(self) - | Specific Gibbs free energy [J/kg]. - | - | gibbs_mole(self) - | The molar Gibbs function [J/kmol]. - | - | intEnergy_mass(self) - | Specific internal energy [J/kg]. - | - | intEnergy_mole(self) - | The molar internal energy [J/kmol]. - | - | maxTemp(self, sp=None) - | Maximum temperature for which thermodynamic property fits - | are valid. If a species is specified (by name or number), - | then the maximum temperature is for only this - | species. Otherwise it is the highest temperature for which the - | properties are valid for all species. - | - | minTemp(self, sp=None) - | Minimum temperature for which thermodynamic property fits - | are valid. If a species is specified (by name or number), - | then the minimum temperature is for only this - | species. Otherwise it is the lowest temperature for which the - | properties are valid for all species. - | - | pressure(self) - | The pressure [Pa]. - | - | refPressure(self) - | Reference pressure [Pa]. - | All standard-state thermodynamic properties are for this pressure. - | - | restoreState(self, s) - | Restore the state to that stored in array s. - | - | saveState(self) - | Return an array with state information that can later be - | used to restore the state. - | - | setElectricPotential(self, v) - | Set the electric potential. - | - | setName(self, name) - | Set the name attribute. This can be any string - | - | setPressure(self, p) - | Set the pressure [Pa]. - | - | setState_HP(self, h, p) - | Set the state by specifying the specific enthalpy and - | the pressure. - | - | setState_PX(self, p, x) - | Set the pressure [Pa], and mole fractions. - | - | setState_PY(self, p, y) - | Set the pressure [Pa], and mass fractions. - | - | setState_SP(self, s, p) - | Set the state by specifying the specific entropy - | energy and the pressure. - | - | setState_SV(self, s, v) - | Set the state by specifying the specific entropy - | and the specific volume. - | - | setState_TP(self, t, p) - | Set the temperature [K] and pressure [Pa]. - | - | setState_TPX(self, t, p, x) - | Set the temperature [K], pressure [Pa], and - | mole fractions. - | - | setState_TPY(self, t, p, y) - | Set the temperature [K], pressure [Pa], and - | mass fractions. - | - | setState_UV(self, u, v) - | Set the state by specifying the specific internal - | energy and the specific volume. - | - | thermo_hndl(self) - | Return the integer index that is used to - | reference the kernel object. For internal use. - | - | thermophase(self) - | Return the integer index that is used to - | reference the kernel object. For internal use. - | - | ---------------------------------------------------------------------- - | Methods inherited from Cantera.Phase.Phase: - | - | atomicWeights(self, elements=[]) - | Array of element molar masses [kg/kmol]. - | - | If a sequence of element symbols is supplied, only the values - | for those elements are returned, ordered as in the - | list. Otherwise, the values are for all elements in the phase, - | ordered as in the input file. - | - | density(self) - | Mass density [kg/m^3]. - | - | elementIndex(self, element) - | The index of element 'element', which may be specified as - | a string or an integer index. In the latter case, the index is - | checked for validity and returned. If no such element is - | present, an exception is thrown. - | - | elementName(self, m) - | Name of the element with index number m. - | - | elementNames(self) - | Return a tuple of all element names. - | - | massFraction(self, species) - | Mass fraction of one species, referenced by name or - | index number. - | >>> ph.massFraction(4) - | >>> ph.massFraction('CH4') - | - | massFractions(self, species=None) - | Species mass fraction array. - | If optional argument 'species' - | is supplied, then only the values for the selected species are - | returned. - | >>> y1 = ph.massFractions() # all species - | >>> y2 = ph.massFractions(['OH', 'CH3'. 'O2']) - | - | meanMolarMass(self) - | Mean molar mass [kg/kmol]. - | - | meanMolecularWeight(self) - | Mean molar mass [kg/kmol]. - | - | molarDensity(self) - | Molar density [kmol/m^3]. - | - | molarMasses(self, species=None) - | Array of species molar masses [kg/kmol]. - | - | moleFraction(self, species) - | Mole fraction of a species, referenced by name or - | index number. - | >>> ph.moleFraction(4) - | >>> ph.moleFraction('CH4') - | - | moleFractions(self, species=None) - | Species mole fraction array. - | If optional argument 'species' - | is supplied, then only the values for the selected species are - | returned. - | >>> x1 = ph.moleFractions() # all species - | >>> x2 = ph.moleFractions(['OH', 'CH3'. 'O2']) - | - | molecularWeights(self, species=None) - | Array of species molar masses [kg/kmol]. - | - | nAtoms(self, species=None, element=None) - | Number of atoms of element 'element' in species 'species'. - | The element and species may be specified by name or by number. - | >>> ph.nAtoms('CH4','H') - | ___ 4 - | - | nElements(self) - | Number of elements. - | - | nSpecies(self) - | Number of species. - | - | phase_id(self) - | The integer index used to access the kernel-level object. - | Internal. - | - | selectElements(self, f, elements) - | Given an array 'f' of floating-point element properties, - | return a nummodule array of those values corresponding to elements - | listed in 'elements'. - | >>> f = ph.elementPotentials() - | >>> lam_o, lam_h = ph.selectElements(f, ['O', 'H']) - | - | selectSpecies(self, f, species) - | Given an array 'f' of floating-point species properties, - | return an array of those values corresponding to species - | listed in 'species'. This method is used internally to implement - | species selection in methods like moleFractions, massFractions, etc. - | >>> f = ph.chemPotentials() - | >>> muo2, muh2 = ph.selectSpecies(f, ['O2', 'H2']) - | - | setDensity(self, rho) - | Set the density [kg/m3]. - | - | setMassFractions(self, x, norm=1) - | Set the mass fractions. - | See: setMoleFractions - | - | setMolarDensity(self, n) - | Set the density [kmol/m3]. - | - | setMoleFractions(self, x, norm=1) - | Set the mole fractions. - | - | x - string or array of mole fraction values - | - | norm - If non-zero (default), array values will be - | scaled to sum to 1.0. - | - | >>> ph.setMoleFractions('CO:1, H2:7, H2O:7.8') - | >>> x = [1.0]*ph.nSpecies() - | >>> ph.setMoleFractions(x) - | >>> ph.setMoleFractions(x, norm = 0) # don't normalize values - | - | setState_TNX(self, t, n, x) - | Set the temperature, molardensity, and mole fractions. The mole - | fractions may be entered as a string or array, - | >>> ph.setState_TNX(600.0, 2.0e-3, 'CH4:0.4, O2:0.6') - | - | setState_TR(self, t, rho) - | Set the temperature and density, leaving the composition - | unchanged. - | - | setState_TRX(self, t, rho, x) - | Set the temperature, density, and mole fractions. The mole - | fractions may be entered as a string or array, - | >>> ph.setState_TRX(600.0, 2.0e-3, 'CH4:0.4, O2:0.6') - | - | setState_TRY(self, t, rho, y) - | Set the temperature, density, and mass fractions. - | - | setTemperature(self, t) - | Set the temperature [K]. - | - | speciesIndex(self, species) - | The index of species 'species', which may be specified as - | a string or an integer index. In the latter case, the index is - | checked for validity and returned. If no such species is - | present, an exception is thrown. - | - | speciesName(self, k) - | Name of the species with index k. - | - | speciesNames(self) - | Return a tuple of all species names. - | - | temperature(self) - | Temperature [K]. - | - | volume_mass(self) - | Specific volume [m^3/kg]. - | - | ---------------------------------------------------------------------- - | Methods inherited from Cantera.Kinetics.Kinetics: - | - | activationEnergies(self) - | Activation energies in Kelvin for all reactions. - | - | advanceCoverages(self, dt) - | - | clear(self) - | Delete the kinetics manager. - | - | creationRates(self, phase=None) - | - | delta_G(self) - | - | delta_G0(self) - | - | delta_H(self) - | - | delta_H0(self) - | - | delta_S(self) - | - | delta_S0(self) - | - | destructionRates(self, phase=None) - | - | equilibriumConstants(self) - | Equilibrium constants in concentration units for all reactions. - | - | fwdRateConstants(self) - | Forward rate constants for all reactions. - | - | fwdRatesOfProgress(self) - | Forward rates of progress of the reactions. - | - | isReversible(self, i) - | True (1) if reaction number 'i' is reversible, - | and false (0) otherwise. - | - | kin_index(self) - | - | kineticsSpeciesIndex(self, name, phase) - | The index of a species. - | name -- species name - | phase -- phase name - | - | Kinetics managers for heterogeneous reaction mechanisms - | maintain a list of all species in all phases. The order of the - | species in this list determines the ordering of the arrays of - | production rates. This method returns the index for the - | specified species of the specified phase, and is used to - | locate the entry for a particular species in the production - | rate arrays. - | - | kineticsStart(self, n) - | The starting location of phase n in production rate arrays. - | - | kineticsType(self) - | Kinetics manager type. - | - | kinetics_hndl(self) - | - | multiplier(self, i) - | - | nPhases(self) - | Number of phases. - | - | nReactions(self) - | Number of reactions. - | - | netProductionRates(self, phase=None) - | - | netRatesOfProgress(self) - | Net rates of progress of the reactions. - | - | phase(self, n) - | Return an object representing the nth phase. - | - | productStoichCoeff(self, k, i) - | The stoichiometric coefficient of species k as a product in reaction i. - | - | productStoichCoeffs(self) - | The array of product stoichiometric coefficients. Element - | [k,i] of this array is the product stoichiometric - | coefficient of species k in reaction i. - | - | reactantStoichCoeff(self, k, i) - | The stoichiometric coefficient of species k as a reactant in reaction i. - | - | reactantStoichCoeffs(self) - | The array of reactant stoichiometric coefficients. Element - | [k,i] of this array is the reactant stoichiometric - | coefficient of species k in reaction i. - | - | reactionEqn(self, i) - | The equation for the specified reaction. If a list of equation numbers - | is given, then a list of equation strings is returned. - | - | reactionPhaseIndex(self) - | The phase in which the reactions take place. - | - | reactionString(self, i) - | Reaction string for reaction number 'i' - | - | reactionType(self, i) - | Type of reaction 'i' - | - | revRateConstants(self, doIrreversible=0) - | Reverse rate constants for all reactions. - | - | revRatesOfProgress(self) - | Reverse rates of progress of the reactions. - | - | setMultiplier(self, value=0.0, reaction=-1) - | - | sourceTerms(self) - | - | ---------------------------------------------------------------------- - | Methods inherited from Cantera.Transport.Transport: - | - | addTransportModel(self, model, loglevel=1) - | Add a new transport model. Note that if 'model' is the - | name of an already-installed transport model, the new - | transport manager will take the place of the old one, which - | will no longer be accessible. This method does not change the - | active model. - | - | binaryDiffCoeffs(self) - | Two-dimensional array of species binary diffusion coefficients. - | - | desc(self) - | A short description of the active model. - | - | diffusionCoeffs(self) - | Species diffusion coefficients. (m^2/s). - | - | mixDiffCoeffs(self) - | Mixture-averaged diffusion coefficients. - | - | molarFluxes(self, state1, state2, delta) - | - | multiDiffCoeffs(self) - | Two-dimensional array of species multicomponent diffusion - | coefficients. Not implemented in all transport managers. - | - | setParameters(self, type, k, params) - | Set model-specific parameters. - | - | switchTransportModel(self, model) - | Switch to a different transport model. - | - | thermalConductivity(self) - | Thermal conductivity. [W/m/K]. - | - | thermalDiffCoeffs(self) - | Return a one-dimensional array of the species thermal diffusion - | coefficients. Not implemented in all transport models. - | - | transport_hndl(self) - | For internal use. - | - | transport_id(self) - | For internal use. - | - | viscosity(self) - | Viscosity [Pa-s]. - diff --git a/test_problems/python/tut3/tut3.py b/test_problems/python/tut3/tut3.py deleted file mode 100644 index 473ee0037..000000000 --- a/test_problems/python/tut3/tut3.py +++ /dev/null @@ -1,48 +0,0 @@ -###################################################### -print """ - - Tutorial 3: Getting Help - -""" -###################################################### - -# Suppose you have created a Cantera object and want to know what -# methods are available for it, and get help on using the methods. -from Cantera import * -g = GRI30() - -# The first thing you need to know is the Python class that object g -# belongs to. In Python, the class an object belongs to is stored in -# data member __class__: - -print g.__class__ - -# To get help on this class, type -help(g.__class__) - - -# You can also use the Python module browser to view this same -# information in a web browser. Under Windows, on the Start menu -# select -# Start -# |---Programs -# |---Python2.x -# |---Module Docs -# -# On unix, linux, or Mac OSX, at a shell prompt type -# -# pydoc -g -# -# A small pop-up window will appear. Enter 'Cantera' in the search -# box, or else simply click on 'open browser', then navigate to the -# Cantera module, and then select what you want documentation about. - - -# Note: if you run into problems running the module browser this way, -# do this instead: Run 'pythonw' interactively (not 'python'), import -# module 'pydoc', and call function 'gui': -# -# pythonw -# >>> import pydoc -# >>> pydoc.gui() -# diff --git a/test_problems/python/tut4/cleanup b/test_problems/python/tut4/cleanup deleted file mode 100755 index a964a60bd..000000000 --- a/test_problems/python/tut4/cleanup +++ /dev/null @@ -1,2 +0,0 @@ -#!/bin/sh -/bin/rm -f csvCode.txt ct2ctml.log diff_test.out output.txt gri30.xml diff --git a/test_problems/python/tut4/output_blessed.txt b/test_problems/python/tut4/output_blessed.txt deleted file mode 100644 index a3dba59ba..000000000 --- a/test_problems/python/tut4/output_blessed.txt +++ /dev/null @@ -1,531 +0,0 @@ - - - Tutorial 4: Chemical Equilibrium - - - - gri30: - - temperature 2553.99 K - pressure 871585 Pa - density 1.12476 kg/m^3 - mean mol. weight 27.4035 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy 442380 1.212e+07 J - internal energy -332524 -9.112e+06 J - entropy 9442.41 2.588e+05 J/K - Gibbs function -2.36735e+07 -6.487e+08 J - heat capacity c_p 1525.44 4.18e+04 J/K - heat capacity c_v 1222.03 3.349e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0.00402506 0.000296094 -23.6485 - H 0.000686819 2.52622e-05 -11.8243 - O 0.000717033 0.000418636 -15.946 - O2 0.0125283 0.0146292 -31.8921 - OH 0.00645067 0.00400346 -27.7703 - H2O 0.172006 0.113078 -39.5946 - HO2 4.45917e-06 5.37094e-06 -43.7164 - H2O2 4.48786e-07 5.57057e-07 -55.5406 - C 1.99153e-15 8.72891e-16 -20.1289 - CH 3.95063e-16 1.87688e-16 -31.9532 - CH2 8.18284e-16 4.1885e-16 -43.7774 - CH2(S) 6.40708e-17 3.27956e-17 -43.7774 - CH3 2.91227e-15 1.5978e-15 -55.6017 - CH4 9.67268e-16 5.66265e-16 -67.426 - CO 0.0116016 0.0118585 -36.075 - CO2 0.0781996 0.125588 -52.021 - HCO 9.11292e-09 9.64993e-09 -47.8992 - CH2O 1.63044e-10 1.78649e-10 -59.7235 - CH2OH 3.04813e-15 3.45198e-15 -71.5477 - CH3O 6.06821e-17 6.8722e-17 -71.5477 - CH3OH 2.12474e-16 2.4844e-16 -83.372 - C2H 1.8502e-21 1.68995e-21 -52.0821 - C2H2 1.3533e-19 1.28586e-19 -63.9064 - C2H3 4.93909e-24 4.87462e-24 -75.7306 - C2H4 2.85012e-24 2.91775e-24 -87.5549 - C2H5 1.49568e-28 1.58618e-28 -99.3791 - C2H6 8.26066e-30 9.06435e-30 -111.203 - HCCO 8.47241e-18 1.26851e-17 -68.0282 - CH2CO 7.31707e-18 1.12245e-17 -79.8524 - HCCOH 1.81733e-20 2.7878e-20 -79.8524 - N 1.37429e-07 7.02442e-08 -12.9886 - NH 2.98445e-08 1.63521e-08 -24.8129 - NH2 1.13822e-08 6.65507e-09 -36.6371 - NH3 1.8813e-08 1.16918e-08 -48.4614 - NNH 1.31918e-08 1.39706e-08 -37.8015 - NO 0.0058614 0.00641808 -28.9347 - NO2 3.54907e-06 5.95825e-06 -44.8807 - N2O 9.11472e-07 1.46392e-06 -41.9233 - HNO 3.64973e-07 4.1306e-07 -40.7589 - CN 2.47152e-12 2.34654e-12 -33.1176 - HCN 2.62815e-10 2.59191e-10 -44.9418 - H2CN 5.07125e-16 5.18786e-16 -56.7661 - HCNN 5.50768e-19 8.24689e-19 -57.9305 - HCNO 9.17241e-15 1.44012e-14 -60.8879 - HOCN 2.67831e-11 4.2051e-11 -60.8879 - HNCO 4.55228e-09 7.14734e-09 -60.8879 - NCO 3.40139e-10 5.21526e-10 -49.0636 - N2 0.707914 0.723671 -25.9773 - AR 0 0 - C3H7 3.06134e-42 4.81357e-42 -143.157 - C3H8 1.58019e-43 2.54277e-43 -154.981 - CH2CHO 1.51542e-22 2.38041e-22 -91.6767 - CH3CHO 2.467e-23 3.96589e-23 -103.501 - - - gri30: - - temperature 302.065 K - pressure 102023 Pa - density 1.12476 kg/m^3 - mean mol. weight 27.6886 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -2.87007e+06 -7.947e+07 J - internal energy -2.96078e+06 -8.198e+07 J - entropy 7232.24 2.003e+05 J/K - Gibbs function -5.05468e+06 -1.4e+08 J - heat capacity c_p 1107.01 3.065e+04 J/K - heat capacity c_v 806.725 2.234e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 5.90483e-40 4.29903e-41 -106.038 - H 1.84877e-55 6.73003e-57 -53.0191 - O 9.0363e-42 5.22148e-42 -14.6591 - O2 0.0095511 0.0110379 -29.3182 - OH 2.50192e-27 1.53677e-27 -67.6782 - H2O 0.181471 0.118072 -120.697 - HO2 1.08385e-26 1.29203e-26 -82.3374 - H2O2 9.10306e-24 1.11829e-23 -135.356 - C 6.41426e-184 2.78243e-184 -155.469 - CH 5.25322e-185 2.47002e-185 -208.488 - CH2 5.47296e-172 2.77257e-172 -261.508 - CH2(S) 9.38167e-179 4.7527e-179 -261.508 - CH3 1.35417e-152 7.35309e-153 -314.527 - CH4 1.02022e-137 5.91116e-138 -367.546 - CO 3.53618e-45 3.57728e-45 -170.128 - CO2 0.0907354 0.14422 -184.788 - HCO 3.47186e-93 3.63859e-93 -223.148 - CH2O 1.8281e-90 1.98244e-90 -276.167 - CH2OH 2.01279e-128 2.256e-128 -329.186 - CH3O 1.4089e-134 1.57913e-134 -329.186 - CH3OH 1.90738e-119 2.20728e-119 -382.205 - C2H 1.46931e-245 1.32823e-245 -363.958 - C2H2 8.7204e-211 8.20052e-211 -416.977 - C2H3 1.84636e-244 1.8035e-244 -469.996 - C2H4 1.707e-225 1.72951e-225 -523.015 - C2H5 1.65232e-258 1.73426e-258 -576.034 - C2H6 1.88561e-247 2.04776e-247 -629.053 - HCCO 5.94429e-183 8.80832e-183 -378.617 - CH2CO 2.64899e-167 4.02174e-167 -431.636 - HCCOH 2.00585e-189 3.04531e-189 -431.636 - N 1.57223e-79 7.95338e-80 -11.6787 - NH 4.43286e-81 2.4038e-81 -64.6979 - NH2 7.06614e-75 4.08898e-75 -117.717 - NH3 7.13572e-57 4.389e-57 -170.736 - NNH 2.55443e-65 2.67739e-65 -76.3766 - NO 6.09712e-17 6.60745e-17 -26.3378 - NO2 6.67842e-12 1.10964e-11 -40.9969 - N2O 7.38477e-20 1.17386e-19 -38.0165 - HNO 4.98645e-42 5.58533e-42 -79.357 - CN 1.35859e-138 1.27661e-138 -167.148 - HCN 1.99985e-108 1.95197e-108 -220.167 - H2CN 1.98671e-150 2.01146e-150 -273.186 - HCNN 2.89515e-168 4.2904e-168 -231.846 - HCNO 1.30238e-119 2.02376e-119 -234.826 - HOCN 5.01923e-88 7.79933e-88 -234.826 - HNCO 1.0136e-69 1.57503e-69 -234.826 - NCO 2.43922e-90 3.70149e-90 -181.807 - N2 0.718243 0.72667 -23.3574 - AR 0 0 - C3H7 0 0 - C3H8 0 0 - CH2CHO 1.45246e-201 2.25803e-201 -484.655 - CH3CHO 1.03051e-191 1.63957e-191 -537.674 - - - gri30: - - temperature 301.504 K - pressure 101325 Pa - density 1.11915 kg/m^3 - mean mol. weight 27.6886 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -2.8707e+06 -7.949e+07 J - internal energy -2.96123e+06 -8.199e+07 J - entropy 7232.24 2.003e+05 J/K - Gibbs function -5.05124e+06 -1.399e+08 J - heat capacity c_p 1106.87 3.065e+04 J/K - heat capacity c_v 806.589 2.233e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 4.95198e-40 3.60531e-41 -106.221 - H 1.44518e-55 5.26084e-57 -53.1105 - O 7.53699e-42 4.35513e-42 -14.6625 - O2 0.0095511 0.0110379 -29.325 - OH 2.22527e-27 1.36684e-27 -67.773 - H2O 0.181471 0.118072 -120.884 - HO2 9.80017e-27 1.16825e-26 -82.4355 - H2O2 8.38635e-24 1.03024e-23 -135.546 - C 2.83435e-184 1.22951e-184 -155.761 - CH 2.31463e-185 1.08832e-185 -208.872 - CH2 2.56229e-172 1.29804e-172 -261.982 - CH2(S) 4.27158e-179 2.16396e-179 -261.982 - CH3 6.94155e-153 3.76924e-153 -315.093 - CH4 5.6254e-138 3.25935e-138 -368.203 - CO 2.87641e-45 2.90985e-45 -170.424 - CO2 0.0907354 0.14422 -185.086 - HCO 2.30169e-93 2.41223e-93 -223.534 - CH2O 1.23682e-90 1.34124e-90 -276.645 - CH2OH 1.15914e-128 1.2992e-128 -329.755 - CH3O 7.92983e-135 8.88799e-135 -329.755 - CH3OH 1.1511e-119 1.3321e-119 -382.866 - C2H 4.94791e-246 4.47281e-246 -364.633 - C2H2 3.44386e-211 3.23855e-211 -417.743 - C2H3 6.31093e-245 6.16442e-245 -470.854 - C2H4 6.39694e-226 6.4813e-226 -523.964 - C2H5 5.38052e-259 5.64735e-259 -577.075 - C2H6 6.51226e-248 7.07227e-248 -630.186 - HCCO 2.66183e-183 3.94433e-183 -379.295 - CH2CO 1.27936e-167 1.94234e-167 -432.406 - HCCOH 8.82312e-190 1.33954e-189 -432.406 - N 1.11102e-79 5.62026e-80 -11.6821 - NH 3.11519e-81 1.68927e-81 -64.7926 - NH2 5.12159e-75 2.96372e-75 -117.903 - NH3 5.63155e-57 3.46383e-57 -171.014 - NNH 1.93738e-65 2.03064e-65 -76.4748 - NO 5.69799e-17 6.17492e-17 -26.3446 - NO2 6.48898e-12 1.07817e-11 -41.0071 - N2O 6.92732e-20 1.10114e-19 -38.0267 - HNO 4.20597e-42 4.71112e-42 -79.4551 - CN 7.35311e-139 6.90939e-139 -167.443 - HCN 1.24128e-108 1.21156e-108 -220.554 - H2CN 1.03223e-150 1.04509e-150 -273.664 - HCNN 1.40062e-168 2.07561e-168 -232.236 - HCNO 7.81927e-120 1.21503e-119 -235.216 - HOCN 3.45118e-88 5.36277e-88 -235.216 - HNCO 7.54112e-70 1.17181e-69 -235.216 - NCO 1.65202e-90 2.50692e-90 -182.106 - N2 0.718243 0.72667 -23.3642 - AR 0 0 - C3H7 0 0 - C3H8 0 0 - CH2CHO 6.06557e-202 9.42964e-202 -485.516 - CH3CHO 4.52646e-192 7.2017e-192 -538.627 - - 0 2.4e-06 2.4e-06 - 1 4.58e-06 4.58e-06 - 2 0.141 0.141 - 3 0.00013 0.00013 - 4 8.95e-06 8.95e-06 - 5 1.97e-16 1.97e-16 - 6 6.97e-16 6.97e-16 - 7 7.66e-18 7.66e-18 - 8 7.66e-18 7.66e-18 - 9 2.49e-15 2.49e-15 - 10 3.01e-16 3.01e-16 - 11 0.0001 0.0001 - 12 6.15e-08 6.15e-08 - 13 6.15e-08 6.15e-08 - 14 4.82e-10 4.82e-10 - 15 5.69e-16 5.69e-16 - 16 8.84e-18 8.84e-18 - 17 1.75e-16 1.75e-16 - 18 3.78e-17 3.78e-17 - 19 5.93e-23 5.93e-23 - 20 1.2e-20 1.2e-20 - 21 3.31e-22 3.31e-22 - 22 6.15e-21 6.15e-21 - 23 4.38e-26 4.38e-26 - 24 2.09e-26 2.09e-26 - 25 2.22e-31 2.22e-31 - 26 3.88e-32 3.88e-32 - 27 3.75e-18 3.75e-18 - 28 6.89e-20 6.89e-20 - 29 5.56e-20 5.56e-20 - 30 6.44e-05 6.44e-05 - 31 1.16e-11 1.16e-11 - 32 0.000218 0.000218 - 33 6.59e-06 6.59e-06 - 34 0.00239 0.00239 - 35 0.000555 0.000555 - 37 0.226 0.226 - 38 2.98e-06 2.98e-06 - 39 1.45e-08 1.45e-08 - 40 6.29e-06 6.29e-06 - 41 8.72e-08 8.72e-08 - 42 0.000792 0.000792 - 43 1.93e-05 1.93e-05 - 44 0.000199 0.000199 - 45 0.000413 0.000413 - 46 7.46e-06 7.46e-06 - 47 1.86e-06 1.86e-06 - 48 4.98e-16 4.98e-16 - 49 2.99e-18 2.99e-18 - 50 1.34e-17 1.34e-17 - 51 6.52e-17 6.52e-17 - 52 2.56e-16 2.56e-16 - 53 9.26e-11 9.26e-11 - 54 1.32e-07 1.32e-07 - 55 3.92e-13 3.92e-13 - 56 1.26e-14 1.26e-14 - 57 1.65e-09 1.65e-09 - 58 1.99e-18 1.99e-18 - 59 9.94e-16 9.94e-16 - 60 1.3e-15 1.3e-15 - 61 7.09e-16 7.09e-16 - 62 2.09e-20 2.09e-20 - 63 5.73e-18 5.73e-18 - 64 1.54e-17 1.54e-17 - 65 5.56e-17 5.56e-17 - 66 2.7e-17 2.7e-17 - 67 2.05e-16 2.05e-16 - 68 5.07e-17 5.07e-17 - 69 7.99e-25 7.99e-25 - 70 5.93e-24 5.93e-24 - 71 7.98e-28 7.98e-28 - 72 3.82e-26 3.82e-26 - 73 3.23e-29 3.23e-29 - 74 2.67e-26 2.67e-26 - 75 6.47e-33 6.47e-33 - 76 1.74e-32 1.74e-32 - 77 2.44e-32 2.44e-32 - 78 3.27e-18 3.27e-18 - 79 3.01e-19 3.01e-19 - 80 1.95e-19 1.95e-19 - 81 3.29e-22 3.29e-22 - 82 9.89e-11 9.89e-11 - 83 1.85 1.85 - 84 0.00642 0.00642 - 85 1.68 1.68 - 86 0.00123 0.00123 - 87 1.02e-05 1.02e-05 - 88 0.0111 0.0111 - 89 1.65e-14 1.65e-14 - 90 1.2e-15 1.2e-15 - 91 2.02e-15 2.02e-15 - 92 2.74e-15 2.74e-15 - 93 1.77e-16 1.77e-16 - 94 1.33e-16 1.33e-16 - 95 2.03e-15 2.03e-15 - 96 8.84e-15 8.84e-15 - 97 2.6e-15 2.6e-15 - 98 0.256 0.256 - 99 1.19e-06 1.19e-06 - 100 1.07e-08 1.07e-08 - 101 3.29e-15 3.29e-15 - 102 5.12e-17 5.12e-17 - 103 3.97e-16 3.97e-16 - 104 1.01e-15 1.01e-15 - 105 2.75e-22 2.75e-22 - 106 9.78e-22 9.78e-22 - 107 3.61e-21 3.61e-21 - 108 2.14e-20 2.14e-20 - 109 5.83e-23 5.83e-23 - 110 8.45e-26 8.45e-26 - 111 1.53e-25 1.53e-25 - 112 2.5e-31 2.5e-31 - 113 2.38e-18 2.38e-18 - 114 3.84e-09 3.84e-09 - 115 5.4e-07 5.4e-07 - 116 5.44e-19 5.44e-19 - 117 1.53e-19 1.53e-19 - 118 5.8e-18 5.8e-18 - 119 7.69e-05 7.69e-05 - 120 1.48e-13 1.48e-13 - 121 5.93e-14 5.93e-14 - 122 5.97e-30 5.97e-30 - 123 3.37e-29 3.37e-29 - 124 9.47e-15 9.47e-15 - 125 1.29e-15 1.29e-15 - 126 1.6e-14 1.6e-14 - 127 5.77e-31 5.77e-31 - 128 2.44e-30 2.44e-30 - 129 2.07e-30 2.07e-30 - 130 2.48e-18 2.48e-18 - 131 5.75e-15 5.75e-15 - 132 4.92e-24 4.92e-24 - 133 3.1e-33 3.1e-33 - 135 2.8e-17 2.8e-17 - 136 3.74e-30 3.74e-30 - 137 8.22e-30 8.22e-30 - 138 1.53e-31 1.53e-31 - 139 3.87e-18 3.87e-18 - 140 4.7e-33 4.7e-33 - 141 1.84e-14 1.84e-14 - 143 5.85e-16 5.85e-16 - 144 2.51e-16 2.51e-16 - 145 2.53e-16 2.53e-16 - 146 8.92e-17 8.92e-17 - 147 1.05e-14 1.05e-14 - 148 1.65e-31 1.65e-31 - 149 9.31e-32 9.31e-32 - 150 8.23e-17 8.23e-17 - 151 1.18e-15 1.18e-15 - 152 2.36e-15 2.36e-15 - 153 6.87e-48 6.87e-48 - 154 6.48e-17 6.48e-17 - 155 4.35e-17 4.35e-17 - 156 1.52e-20 1.52e-20 - 157 4.24e-31 4.24e-31 - 158 1.5e-30 1.5e-30 - 159 1.28e-21 1.28e-21 - 160 1.38e-24 1.38e-24 - 161 3.02e-32 3.02e-32 - 162 1.01e-32 1.01e-32 - 163 4.21e-42 4.21e-42 - 164 5.25e-48 5.25e-48 - 165 1.93e-05 1.93e-05 - 166 1.24e-05 1.24e-05 - 167 1.03e-06 1.03e-06 - 168 3.4e-14 3.4e-14 - 169 8.46e-16 8.46e-16 - 170 5.77e-22 5.77e-22 - 171 3.06e-22 3.06e-22 - 172 4.92e-26 4.92e-26 - 173 2.85e-26 2.85e-26 - 174 1.4e-31 1.4e-31 - 175 4.03e-18 4.03e-18 - 176 6.74e-36 6.74e-36 - 177 1.89e-05 1.89e-05 - 178 1.35e-05 1.35e-05 - 179 2.65e-05 2.65e-05 - 180 1.32e-07 1.32e-07 - 181 1.6e-07 1.6e-07 - 182 4.99e-06 4.99e-06 - 183 2.07e-07 2.07e-07 - 184 1.13e-05 1.13e-05 - 185 0.000156 0.000156 - 186 0.000483 0.000483 - 187 2.55e-05 2.55e-05 - 188 0.000658 0.000658 - 189 3.93e-07 3.93e-07 - 190 2.55e-07 2.55e-07 - 191 2.28e-06 2.28e-06 - 192 2.32e-06 2.32e-06 - 193 1.99e-07 1.99e-07 - 194 5.15e-08 5.15e-08 - 195 5.27e-12 5.27e-12 - 196 5.57e-06 5.57e-06 - 197 3.69e-07 3.69e-07 - 198 1.15e-06 1.15e-06 - 199 9.77e-09 9.77e-09 - 200 1.27e-07 1.27e-07 - 201 4.92e-08 4.92e-08 - 202 3.86e-07 3.86e-07 - 203 0.000797 0.000797 - 204 0.000471 0.000471 - 205 7.12e-07 7.12e-07 - 206 8.71e-08 8.71e-08 - 207 2.44e-07 2.44e-07 - 208 1.52e-07 1.52e-07 - 209 8.07e-07 8.07e-07 - 210 2.05e-21 2.05e-21 - 211 0.000301 0.000301 - 212 6.65e-06 6.65e-06 - 213 4.57e-05 4.57e-05 - 214 0.000111 0.000111 - 215 5.48e-06 5.48e-06 - 216 8.71e-12 8.71e-12 - 217 5.24e-11 5.24e-11 - 218 1.11e-10 1.11e-10 - 219 3.14e-11 3.14e-11 - 220 2.15e-11 2.15e-11 - 221 1.2e-09 1.2e-09 - 222 2.42e-09 2.42e-09 - 223 1.48e-09 1.48e-09 - 224 3.66e-14 3.66e-14 - 225 4.22e-11 4.22e-11 - 226 4.86e-10 4.86e-10 - 227 7e-10 7e-10 - 228 3.44e-10 3.44e-10 - 229 5.22e-14 5.22e-14 - 230 1.29e-10 1.29e-10 - 231 3.22e-11 3.22e-11 - 232 4.96e-11 4.96e-11 - 233 1.08e-10 1.08e-10 - 234 1.25e-11 1.25e-11 - 235 2.52e-12 2.52e-12 - 236 1.16e-13 1.16e-13 - 237 1.08e-20 1.08e-20 - 238 1.26e-16 1.26e-16 - 239 2.52e-16 2.52e-16 - 240 2.6e-17 2.6e-17 - 241 9.81e-21 9.81e-21 - 242 4.55e-23 4.55e-23 - 243 5.53e-15 5.53e-15 - 244 8.44e-15 8.44e-15 - 245 1.44e-15 1.44e-15 - 246 5.7e-16 5.7e-16 - 247 8.66e-16 8.66e-16 - 248 5.05e-16 5.05e-16 - 249 1.07e-16 1.07e-16 - 250 1.85e-16 1.85e-16 - 251 2.96e-17 2.96e-17 - 252 6.28e-18 6.28e-18 - 253 1.09e-17 1.09e-17 - 254 6.41e-17 6.41e-17 - 255 3.37e-18 3.37e-18 - 256 3.36e-20 3.36e-20 - 257 3.06e-21 3.06e-21 - 258 7.5e-19 7.5e-19 - 259 2.12e-19 2.12e-19 - 260 1.34e-19 1.34e-19 - 261 8.17e-10 8.17e-10 - 262 1.22e-12 1.22e-12 - 263 2.05e-09 2.05e-09 - 264 4.49e-09 4.49e-09 - 265 1.11e-09 1.11e-09 - 266 1.96e-08 1.96e-08 - 267 1.96e-09 1.96e-09 - 268 3.59e-10 3.59e-10 - 269 1.1e-15 1.1e-15 - 270 1.35e-16 1.35e-16 - 271 5.56e-17 5.56e-17 - 272 1.62e-10 1.62e-10 - 273 3.44e-18 3.44e-18 - 274 9.23e-20 9.23e-20 - 275 2.1e-20 2.1e-20 - 276 4.14e-08 4.14e-08 - 277 8.47e-07 8.47e-07 - 278 5.3e-08 5.3e-08 - 279 1.2e-06 1.2e-06 - 280 5.9e-15 5.9e-15 - 281 5.82e-13 5.82e-13 - 282 5.5e-06 5.5e-06 - 284 1.12e-26 1.12e-26 - 285 1.09e-30 1.09e-30 - 286 0.00701 0.00701 - 288 3.07e-18 3.07e-18 - 290 6.05e-16 6.05e-16 - 293 1.68e-25 1.68e-25 - 294 2.08e-26 2.08e-26 - 295 7.82e-26 7.82e-26 - 298 1.57e-25 1.57e-25 - 303 2.86e-21 2.86e-21 - 307 2.32e-24 2.32e-24 - 308 1.16e-24 1.16e-24 - 309 1.68e-23 1.68e-23 - 310 4.21e-23 4.21e-23 - 311 2.56e-47 2.56e-47 - 312 3.07e-48 3.07e-48 - 313 3.1e-48 3.1e-48 - 314 1.27e-47 1.27e-47 - 315 5.4e-53 5.4e-53 - 316 2.67e-64 2.67e-64 - 317 1.59e-45 1.59e-45 - 318 6.84e-47 6.84e-47 - 319 8.02e-51 8.02e-51 - 320 4.24e-47 4.24e-47 - 321 1.98e-46 1.98e-46 - 322 4.98e-52 4.98e-52 - 324 2.75e-62 2.75e-62 diff --git a/test_problems/python/tut4/tut4.py b/test_problems/python/tut4/tut4.py deleted file mode 100644 index 9d2639144..000000000 --- a/test_problems/python/tut4/tut4.py +++ /dev/null @@ -1,78 +0,0 @@ -################################################################# -print """ - - Tutorial 4: Chemical Equilibrium - -""" -################################################################# - -# To set a gas mixture to a state of chemical equilibrium, use the -# equilibrate method. -# -from Cantera import * -g = GRI30() -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('TP') - -# The above statement sets the state of object 'g' to the state of -# chemical equilibrium holding temperature and pressure -# fixed. Alternatively, the specific enthalpy and pressure can be held -# fixed: - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('HP') - -# Other options are -# 'UV' fixed specific internal energy and specific volume -# 'SV' fixed specific entropy and specific volume -# 'SP' fixed specific entropy and pressure - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('UV') -print g - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('SV') -print g - -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('SP') -print g - -# How can you tell if 'equilibrate' has correctly found the -# chemical equilibrium state? One way is verify that the net rates of -# progress of all reversible reactions are zero. - -# Here is the code to do this: -g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52') -g.equilibrate('HP') - -rf = g.fwdRatesOfProgress() -rr = g.revRatesOfProgress() -for i in range(g.nReactions()): - if g.isReversible(i) and rf[i] <> 0.0: - print ' %4i %10.3g %10.3g ' % (i, rf[i] , rr[i]) -# print ' %4i %10.4g ' % (i, (rf[i] - rr[i])/rf[i]) -# (modification for test suite -> shouldn't print nearly zero numbers) -# If the magnitudes of the numbers in this list are all very small, -# then each reversible reaction is very nearly equilibrated, which -# only occurs if the gas is in chemical equilibrium. - -# You might be wondering how 'equilibrate' works. (Then again, you might -# not, in which case you can go on to the next tutorial now.) Method -# 'equilibrate' invokes Cantera's chemical equilibrium solver, which -# uses an element potential method. The element potential method is -# one of a class of equivalent 'nonstoichiometric' methods that all -# have the characteristic that the problem reduces to solving a set of -# M nonlinear algebraic equations, where M is the number of elements -# (not species). The so-called 'stoichiometric' methods, on the other -# hand, (including Gibbs minimization), require solving K nonlinear -# equations, where K is the number of species (usually K >> M). See -# Smith and Missen, "Chemical Reaction Equilibrium Analysis" for more -# information on the various algorithms and their characteristics. -# -# Cantera uses a damped Newton method to solve these equations, and -# does a few other things to generate a good starting guess and to -# produce a reasonably robust algorithm. If you want to know more -# about the details, look at the on-line documented source code of -# Cantera C++ class 'ChemEquil.h' at http://www.cantera.org.