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Author SHA1 Message Date
Ray Speth
a20fd58000 [1D] Fix save/restore when mechanism size differs 
The failures were caused when attempting to restore the tolerance vectors, which
have a value for each species. Since these tolerances are usually the same for
all species, the last value in the array can be used to extend the array to the
required length.

Also add some tests for this feature.
 2013-07-18 00:04:13 +00:00
Ray Speth
8a232abc71 [Reactor] Add optimized IdealGasConstPressureReactor class 
Like IdealGasReactor, this formulation uses the temperature as a state variable
to improve performance for the common use case of reactors containing ideal gas
mixtures.
 2013-07-16 22:09:46 +00:00
Ray Speth
9709dd859e [Reactor] Change ConstPressureReactor to support non-ideal phases 
Similar to the change for Reactor, using the total enthalpy as the state
variable works for non-ideal phases, although it is less efficient.
 2013-07-16 22:09:43 +00:00
Ray Speth
785d4f058e [Reactor] Add optimized IdealGasReactor class 
This formulation of the reactor governing equations, with temperature as a state
variable, works better for ideal gas mixtures. This way, most of the Jacobian
components are derivatives at constant temperature, eliminating the need to
recompute the temperature-dependent part of the rate expressions when computing
these entries.
 2013-07-16 22:09:40 +00:00
Ray Speth
c89b7f1c93 [Reactor] Change formulation of Reactor to support non-ideal phases 
Expanding the time derivative of the total internal energy only works for ideal
phases, so for the more general case it is necessary to keep the internal energy
as the state variable and use an iterative method for setting the state.
 2013-07-16 22:09:37 +00:00
Steven DeCaluwe
878abceb6a Removed 'const' declaration from satPressure function for remaining ThermoPhase class members. 2013-07-15 17:44:01 +00:00
Steven DeCaluwe
23b725d3a8 Removed 'const' declaration for function satPressure in members of the ThermoPhase class 2013-07-15 17:43:54 +00:00
Steven DeCaluwe
6321cf4c8e Removed calculatePsat from matlab toolbox, and overwrote 'satPressure' for MixtureFugacityTP 
class to point to the calculatePsat function.  Removed 'const' declaration from satPressure
within the ThermoPhase class.
 2013-07-15 17:43:45 +00:00
Ray Speth
77ccab92bd [Kinetics] Implement evaluation of "chemically activated" reaction rates 2013-07-06 21:44:02 +00:00
Ray Speth
8b87087e41 [Kinetics] Populate m_rxntype 2013-07-06 21:43:56 +00:00
Ray Speth
ef6479f58d Eliminate special case for default falloff function 2013-07-06 21:43:53 +00:00
Ray Speth
eb82cbc998 Remove undeclared function getNamedFloatArray 
This function has no declaration in any header file, so it is clearly not used
anywhere.
 2013-07-06 21:43:48 +00:00
Steven DeCaluwe
06d239a40a Enabled use of the 'calculatePsat' function for MixtureFugacityTP thermo class 
in the Matlab toolbox.
 2013-07-03 15:44:52 +00:00
Ray Speth
ebd4df76ab Fix some Doxygen warnings 2013-06-28 21:24:49 +00:00
Ray Speth
19662496c3 Deprecate VPSSMgr::standardVolumes 2013-06-28 21:24:46 +00:00
Ray Speth
8ded648bf4 Speed up duplicate reaction check in installReactions 
This version of the "participants" key is more likely to have collisions, but
having the key be a simple scalar speeds things up quite a bit.
 2013-06-28 21:24:44 +00:00
Ray Speth
ee9b153efb Improve performance of reading species info from XML 
Avoid an O(N) lookup for the thermo info for each species. Using an
unordered_map would be even better, but there's no portable way to do that
without Boost.
 2013-06-28 21:24:42 +00:00
Ray Speth
65a97d9b62 [1D] Restore domains based on sequence rather than name 
Instead of searching the XML tree for nodes where the "id" attribute matches,
require that the domains occur in order from left to right (corresponding to how
they are saved).

Fixes Issue 164.
 2013-06-26 00:23:07 +00:00
Ray Speth
e7754fbcf2 [1D] Deprecate vector version of Domain1D::setBounds 
The scalar version is actually easier to use in most cases.
 2013-06-24 15:22:45 +00:00
Ray Speth
3e4c944416 [1D] Simplify interface for setting tolerances 2013-06-24 15:22:38 +00:00
Ray Speth
9d2f7e0220 Deprecate report/modifyParameters methods of SpeciesThermoInterpType 2013-06-24 15:22:25 +00:00
Ray Speth
27f2ccc647 Deprecate Transport::setParameters 2013-06-24 15:22:19 +00:00
Ray Speth
8c95ee035e Deprecate the setParameters and getParameters methods of ThermoPhase 2013-06-24 15:22:08 +00:00
Ray Speth
f7ed3c17f8 Deprecate SpeciesThermo::reportParams 2013-06-24 15:22:00 +00:00
Ray Speth
d060cba434 Fix a memory error in IdealGasPhase::cv_vib and cv_tr 
The array 'c' is only long enough to hold the thermo parameters filled in
by the StatMech class, so it's necessary to make sure the type is correct
first and abort if it's not, rather than calling reportParams first and
corrupting the stack.
 2013-06-24 15:21:55 +00:00
Ray Speth
123544e4f7 [VCS Equil] Eliminate unnecessary calls to reportParams 2013-06-24 15:21:51 +00:00
Ray Speth
9b31092e90 Deprecate PrintCtrl and LogPrintCtrl 2013-06-24 15:21:46 +00:00
Ray Speth
89664920e8 Eliminated use of PrintCtrl in ChemEquil debug mode 2013-06-24 15:21:40 +00:00
Ray Speth
94ac608adb [Kinetics] Consider third-body efficiencies in duplicate reaction checks 2013-06-21 20:58:02 +00:00
Ray Speth
ac0ccec7f5 Use ReactionData struct to store info in class rxninfo 
This eliminates the need the data members of class rxninfo that were
just duplicates of what is in the ReactionData struct.
 2013-06-21 20:57:53 +00:00
Ray Speth
ca3057ce08 [Doc] Add Transport classes to the tranprops group 2013-06-19 22:08:58 +00:00
Ray Speth
0945a6de9b [clib] Enable access to critical properties of non-pure phases 
Previously, only the critical properties of PureFluidPhase objects could be
accessed, but there are other ThermoPhase classes (specifically,
RedlichKwongMFTP) which overload the critTemperature, critPressure, and
critDensity functions.
 2013-06-19 15:26:54 +00:00
Ray Speth
b3708cdab5 [Kinetics] Allow reactions with A = 0.0 2013-06-17 14:20:30 +00:00
Ray Speth
97ff4fa2a5 [SCons] Fix handling of blas_lapack_dir and boost_lib_dir 
These need to be added to LIBPATH as entries in a list, otherwise
LIBPATH ends up concatenating the strings for each as a single entry.
 2013-06-14 23:06:29 +00:00
Ray Speth
7b7e578500 [Transport] Avoid unnecessary L-matrix solves 2013-06-14 23:06:24 +00:00
Ray Speth
e013e8b966 Add __version__ attribute to (legacy) Python module 2013-06-13 22:50:40 +00:00
Ray Speth
496dfe31ce Remove extraneous constructor for XML_Node 2013-06-13 22:50:35 +00:00
Ray Speth
77ed000090 Deprecate WF93 falloff parameterization 2013-06-13 22:50:30 +00:00
Ray Speth
112d9b5093 Remove unusable KINETICS_WITH_INTERMEDIATE_ZEROED_PHASES macro 2013-06-13 22:50:26 +00:00
Ray Speth
75e586da0f Remove unusable CHEMKIN_COMPATIBILITY_MODE macro 2013-06-13 22:50:21 +00:00
Ray Speth
9740980c5d Deprecate class GRI_30_Kinetics 2013-06-13 22:50:14 +00:00
Victor Brunini
e17d099b96 Fix lower_bound not found build error. 2013-06-11 19:41:30 +00:00
Ray Speth
843f2ad337 Deprecate ctml::getFloats 2013-06-06 15:33:11 +00:00
Ray Speth
18a102c91f Deprecate unused spectroscopy-related classes 2013-06-06 15:33:05 +00:00
Ray Speth
305e4eec54 Deprecate Kinetics::activationEnergies 2013-06-06 15:33:00 +00:00
Ray Speth
a972a7f558 Deprecate class Elements 2013-06-06 15:32:56 +00:00
Ray Speth
a6614b87bb [Doxygen] Fix some incorrect/missing "@file" commands 2013-06-06 15:32:30 +00:00
Ray Speth
11170a0e32 Deprecate class AqueousKinetics 2013-06-05 17:09:59 +00:00
Ray Speth
8757836d64 Deprecate stripLTWScstring 2013-06-05 17:09:54 +00:00
Ray Speth
2483e39ae5 Allow tests to suppress deprecation warnings 
This prevents certain tests from failing comparisons with blessed output files.
 2013-06-05 17:09:46 +00:00