research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions
5556 commits 2 branches 16 tags 37 MiB
Commit graph

376 commits

Author SHA1 Message Date
Ray Speth
063c2a261a Eliminate redundancy between get_XML_File and get_CTML_Tree 
get_CTML_Tree and getCtmlTree are now deprecated in favor of get_XML_File
 2014-07-30 16:58:55 +00:00
Ray Speth
4f3dd0624f [SCons] Fix build errors when path to Python contains spaces 2014-07-25 18:32:54 +00:00
Ray Speth
6867381781 [CTI] Document options for controlling mechanism validation 
Add documentation for the validate() function, and remove documentation
for the non-existent 'no_validation' flag.
 2014-07-25 18:32:39 +00:00
Ray Speth
8f4ab714ac [Samples] Modify surf_pfr to keep pressure constant 
The structure of this calculation previously led to an apparent increase in
pressure along the length of the reactor.  This is a good example of when to use
a PressureController.
 2014-07-25 18:32:34 +00:00
Bryan W. Weber
a03b7d6123 [ck2cti/test] Add test for empty reaction section in CK input file 2014-07-17 15:36:53 +00:00
Bryan W. Weber
61f10970d2 [ck2cti] Fix bug when validating converted mechanisms if the output file name is not specified to ck2cti 2014-07-16 16:15:14 +00:00
Bryan W. Weber
947a262d90 [ck2cti] Allow the case where a reaction section is specified but empty 2014-07-16 16:14:48 +00:00
Ray Speth
7af153c75f [Cython/Kinetics] stoich_coeff methods accept species by name 
reactant_stoich_coeff and product_stoich_coeff now accept either the species
name or the "kinetics species index".
 2014-07-10 22:36:28 +00:00
Ray Speth
868573080d [Python/1D] Add premixed counterflow flame configuration 2014-07-10 22:34:24 +00:00
Ray Speth
829c9b38cf [Python] Move some classes from Cython to pure Python 
The classes implementing specific flame geometries don't directly interact with
any of the underlying C++ implementation, so they can be moved out of the
compiled Cython extension. This reduces the size of the compiled extension, and
makes it easier to implement additional flame types in Python.
 2014-07-10 22:34:12 +00:00
Ray Speth
a2e3e97a1f [1D] Check that specified grid is monotonically increasing 2014-07-10 22:34:05 +00:00
Ray Speth
27e2aa16b8 [Python/1D] Allow setting Inlet mole fractions using a dict 2014-07-10 22:33:30 +00:00
Ray Speth
19e3a09980 Allow '~/' as alias for user's home directory when importing cti/xml 2014-07-10 22:33:20 +00:00
Ray Speth
d5870c4e4b [Python] Allow Func1 to accept nearly-scalar types 
This includes lists, tuples, and numpy arrays with a single element
 2014-06-20 18:45:22 +00:00
Ray Speth
8bee138553 [Kinetics] Add access to reactant and product strings 
In C++, these are the reactantString() and productString() methods.  In Python,
these are the 'reactants' and 'products' properties.

Resolves Issue 110.
 2014-06-20 18:45:17 +00:00
Ray Speth
7064fd1964 [Cython/Examples] Add reactor example with ODEs implemented in Python 2014-06-20 18:43:47 +00:00
Ray Speth
fc9ba22772 [Cython] Add methods for setting unnormalized mass/mole fractions 2014-06-20 18:43:42 +00:00
Ray Speth
a33eca6684 [Python/Samples] Add Peridic CSTR example to Python module 
Translated from the Matlab sample
 2014-06-16 22:01:54 +00:00
Ray Speth
8b5ca80303 [Reactor] Implement reactor network reinitialization 
Adds ReactorNet::reinitialize, which skips all one-time initialization and
re-uses the same CVODES integrator. The Reactor::syncState() method is
introduced for applying new initial conditions for individual Reactor objects.

This approach increases efficiency when solving many similar problems with short
integration times, for example when being used as the chemistry term integrator
in an operator-split CFD code.
 2014-06-10 16:23:03 +00:00
Ray Speth
2558ec222d [Test] Use 'assertIn' and 'assertNotIn' where possible 2014-06-10 16:21:01 +00:00
Ray Speth
7f83a49e07 [Test] Fix some incorrect assertions 2014-06-10 16:20:53 +00:00
Ray Speth
baa787f7ac [Test] Use context handler form for 'assertRaises' 2014-06-10 16:20:31 +00:00
Ray Speth
be9882a765 [ck2cti] Import the resulting mechanism to complete validation 
This relaxes the need to perform redundant validation in ck2cti.
 2014-06-06 00:18:18 +00:00
Ray Speth
c29ae666c0 [CTI] Allow non-integer atomicity 
This allows specification of lumped species with average compositions,
such as C10.6H21.8.
 2014-06-06 00:18:13 +00:00
Ray Speth
a583949457 [Reactor] ReactorNet::addReactor takes a reference instead of a pointer 
This reflects how the function is usually used. The old signature is now
deprecated, as is the extra argument for transfering "ownership" to the
ReactorNet object.
 2014-06-06 00:17:41 +00:00
Ray Speth
ea3f74eb27 [Thermo] 'report' only prints species with non-trivial mole fractions 
The threshold for printing species is a new, optional parameter to the
'report' function. If any species are excluded, the total number of
minor species and their aggregate mass and mole fraction are printed.
 2014-06-03 16:54:15 +00:00
Ray Speth
0e9ca0fc4b [Reactor] Eliminate tracking of Reservoirs by ReactorNet 
Since Reservoirs don't have any equations to solve, there is no reason to add
them to a ReactorNet.
 2014-06-03 16:52:00 +00:00
Ray Speth
3e3557e756 [Test] Add more tests of the VCS equilibrium solver 
These tests are based on the 'plasma_equilibrium.py' example, and include
a fairly large number of phases, some of which are only present for certain
temperature ranges.
 2014-05-27 02:54:02 +00:00
Ray Speth
217b396ec5 [Python] Fix to conversion of samples from Python 3 to Python 2 
Some calls to the print function weren't being converted to print statements
correctly by 3to2, so now we use the alternative fix, which is to use the
backported print function.

Fixes Issue 216.
 2014-05-23 22:46:59 +00:00
Ray Speth
2df0396879 [ck2cti] Relax formatting requirement for Chebyshev coefficients. 
Allow coefficient data to begin on the same line as the declaration of the
order of the polynomial in each dimension.

Fixes Issue 219.
 2014-05-07 21:57:34 +00:00
Ray Speth
d6a3ea4aa7 [ck2cti] Allow stoichiometric coefficients ending in decimal points 
Fixes Issue 220.
 2014-05-07 21:57:22 +00:00
Ray Speth
c621d5f9db [SCons] Fix dependency resolution for some Python files 2014-05-07 21:56:57 +00:00
Ray Speth
9cddf5aaed Add test to check that error messages from ctml_writer are propagated 2014-05-06 14:39:54 +00:00
Ray Speth
5cb1c787ad [CTI] Allow omitting third body in Chebyshev reaction equations 2014-05-06 14:39:01 +00:00
Ray Speth
87bea8ae30 [CTI] Relax formatting requirements for third bodies in reaction strings 
Allow 'A + B (+M)' in addition to 'A + B (+ M)'
 2014-05-06 14:38:50 +00:00
Steven DeCaluwe
710393308d Editing Pitzer's acentric factor initialization 2014-04-25 11:49:34 +00:00
Steven DeCaluwe
06a88b70eb Added gas-phse kinetics to RedlichKwongMFTP class 2014-04-25 11:49:32 +00:00
Ray Speth
f8ff70ed38 [ck2cti] Make 'PCHEB' and 'TCHEB' keywords case insensitive 
Fixes Issue 213.
 2014-04-08 19:39:16 +00:00
Ray Speth
53820ed4a3 [Test] Remove remnants of the old Python test suite 2014-04-08 16:27:19 +00:00
Ray Speth
051381d862 [Python] Allow setting composition of sliced Solution objects 
The following syntax:

    >>> phase['H2','O2'].X = [1.0, 0.5]

Is equivalent to:

    >>> phase.X = 'H2:1.0, O2:0.5'
 2014-04-08 16:26:47 +00:00
Ray Speth
d19f975940 [Python] Allow setting composition using a dict 
The following syntax makes it easier to set the composition programmatically,
e.g. inside a for loop:

    phase.Y = {'H2':0.1, 'O2':0.4, 'AR':0.5}
 2014-04-08 16:26:34 +00:00
Ray Speth
43546f870f fpValueCheck detects (invalid) decimal ponts in exponents 2014-04-02 15:26:31 +00:00
Ray Speth
4a6dd84f81 [Thermo] Check composition strings for invalid float literals 2014-04-02 15:26:20 +00:00
Ray Speth
50344cb34f [ck2cti] Improve error messages associated with missing input files 2014-03-27 01:29:50 +00:00
Ray Speth
9e8ae80d2d [ctml_writer] Direct error/debug messages to stderr 
Since stdout may be used for writing the actual output file, direct all error
and debug messages to stderr, so that they can be shown to the user when
ctml_writer is invoked via ct2ctml_string.
 2014-03-27 01:29:39 +00:00
Ray Speth
5b77bbb719 [1D] Add bounds checks to setRefineCriteria 2014-03-24 21:38:22 +00:00
Ray Speth
18c756b499 [1D/Cython] Add flame speed sensitivity analysis example 2014-03-24 04:03:49 +00:00
Ray Speth
df908229b1 [ctml_writer] Fix handling of units in some fields 
When using Python 3, using -1 as the dummy value for density and site_density
causes probems, because the (ordered) comparison between a density specified
with units (as a tuple) and 0 is not allowed. Instead, use None as the
placeholder value.
 2014-03-13 02:19:28 +00:00
Ray Speth
755164397d [ctml_writer] Improve error reporting 
Print a more useful traceback for cases where exceptions are raised in ctml_writer.
 2014-03-13 02:19:23 +00:00
Ray Speth
ec6b65513b [Python] Add multiprocessing example 2014-03-08 21:47:14 +00:00