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528 commits

Author SHA1 Message Date
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
Ray Speth
56d481785c Deprecate HTML log files 2013-06-05 17:09:39 +00:00
Ray Speth
64bfdcc952 Deprecate support for Sundials 2.2 and 2.3. 2013-06-05 17:09:30 +00:00
Ray Speth
633576afe6 Deprecate class FtnTransport 2013-06-05 17:09:26 +00:00
Ray Speth
b888df70c4 Clean up Doxygen docs for some liquid transport related classes 2013-06-05 17:09:21 +00:00
Ray Speth
d253fc0d63 Eliminate redundant standard library includes 2013-06-05 17:08:13 +00:00
Ray Speth
be1e95576e Resolve some Doxygen warnings 2013-06-05 03:09:13 +00:00
Ray Speth
f75ba112f9 Clean up Doxygen docs for 1D simulation classes 2013-06-05 03:09:03 +00:00
Ray Speth
3305698b6a Add support for Visual Studio 2012 2013-06-03 22:17:23 +00:00
Ray Speth
00da5bead5 Remove some dead code 2013-06-03 22:17:19 +00:00
Ray Speth
8d004658d7 Update Doxygen docs for other Reactor-related classes 2013-06-03 22:17:12 +00:00
Ray Speth
5a94876c91 Update Doxygen docs for class ReactorBase and descendants 2013-06-03 22:17:05 +00:00
Ray Speth
9bb90a395e Clean up Doxygen docs for MMColisionInt 2013-06-03 22:16:56 +00:00
Ray Speth
0fc6861892 Clean up Doxygen docs for LiquidTranInteraction and descendants 2013-06-03 22:16:52 +00:00
Ray Speth
6a1ebcd9d7 Clean up Doxygen docs for TransportParams and descendants 2013-06-03 22:16:46 +00:00
Ray Speth
a8fea51046 Clean up Doxygen docs for TransportFactory 2013-06-03 22:16:41 +00:00
Ray Speth
098a87cdcd Clean up Doxygen documentation for class Transport and descendants 2013-06-03 22:16:29 +00:00
Ray Speth
c1cfdffccc Add "warn_deprecated" function 
This function can be used for issuing runtime deprecation warnings
 2013-05-31 15:56:06 +00:00
Ray Speth
e059b5c60c Eliminate unnecessary use of reinterpret_cast 2013-05-31 15:55:48 +00:00
Ray Speth
e43a4a8b3c Remove unnecessary "APPROACH" macro 2013-05-31 15:55:43 +00:00
Ray Speth
1ed172a4d4 [Kinetics] Lazy evaluation of temperature-dependent terms in rate expression 
This interacts well with the new formulations for the Reactor governing
equations where T is an independent variable, which means that the
temperature-dependent terms do not need to be updated when computing the
Jacobian terms involving derivative with respect to composition.
 2013-05-29 00:11:52 +00:00
Ray Speth
190c4bf8ce Cleaned up Doxygen documentation in other "numerics" classes 2013-05-29 00:11:40 +00:00
Ray Speth
eadf4e3fdd Cleaned up Doxygen documentation for Sundials wrapper classes 2013-05-29 00:11:32 +00:00
Ray Speth
e9daef3313 Cleaned up Doxygen Documentation for matrix classes 
BandMatrix, DenseMatrix, SquareMatrix, and GeneralMatrix
 2013-05-29 00:11:22 +00:00
Ray Speth
7e8276809f Cleaned up Doxygen documentation for class BEulerInt 2013-05-29 00:11:17 +00:00
Ray Speth
0dba3d47a6 [Reactor] Converted ConstPressureReactor to (m,T,Yk) as independent variables 
Parallels the change of independent variables for Reactor introduced in r2295.
 2013-05-29 00:11:12 +00:00
Ray Speth
a59309e81e [Reactor] Independent variables for Reactor are now T,V, and Yk 
This formulation for the reactor's governing equations significantly improves
the performance of integrator, mostly by improving the quality of the
Jacobian. The effect is small for smaller mechanisms (GRI 3.0) but can lead to
order-of-magnitude improvements for mechanisms with hundreds or thousands of
species.

Since this set of variables corresponds to the intrinsic state variables used
for IdealGasPhase objects, we also eliminate the need to iterate when setting
the state of the thermo object.

Additionally, by using temperature as an independent variable, the
temperature-dependent parts of the kinetic rate expressions do not need to be
recomputed while updating the Jacobian (this optimization is not currently
implemented).
 2013-05-23 19:33:16 +00:00
Ray Speth
85b763538c [Python] Fixed creation of PressureController objects 2013-05-08 15:47:37 +00:00
Ray Speth
2e26abd4f9 [Kinetics] Fixed a NaN result in falloff reaction rates 
A NaN result could be caused by an underflow in the high-pressure rate
expression.
 2013-05-06 20:05:57 +00:00