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388 commits

Author SHA1 Message Date
Ray Speth
5fff5ce99f [Thermo] Slightly simplify adding species 
Eliminate the freezeSpecies and init methods of class Phase, instead adjusting
array sizes as new species are added.
 2013-10-04 16:22:35 +00:00
Harry Moffat
5720d7cf90 Fixed an error where the users data was changed before it was used. 
Eliminated some deprecations which were not sanctioned.

Worked on Cantera.mak. There is a problem with scons eliminating $ from strings.
 2013-09-06 22:52:59 +00:00
Harry Moffat
cfa4493b51 Worked on fixing errors in the code that caused problems with downstream code. 
Took out single_species compilation option

took out some deprecated warnings

Fixed an error in copy constructors for thermo.

Still an error with PYTHONPATH and the test suite

 -- more to come.
 2013-09-02 00:58:28 +00:00
Ray Speth
0295f975e0 [Reactor] Refactor handling of sensitivity parameters in evalEqs 2013-07-30 15:57:48 +00:00
Ray Speth
ddb8bf8eb8 [OneD] Make StFlow::componentIndex virtual 2013-09-30 01:54:06 +00:00
Ray Speth
a6ce399374 [Cython] Move extra Cython-related headers to main include directory 2013-09-28 18:18:12 +00:00
Ray Speth
93e672046a [Doc] Update docs for ReactionData and SurfaceArrhenius 2013-09-01 00:33:27 +00:00
Ray Speth
cf0a418027 [Reactor] Fix segfault when requesting sensitivities at t = 0 2013-09-01 00:33:19 +00:00
Ray Speth
c76ddefa5f Fix spelling errors 2013-07-26 21:33:50 +00:00
Ray Speth
2723da7410 Remove deprecation of class Interface 
The note accompanying the deprecation references nonexistent classes,
so there's not actually a working alternative to this class.
 2013-07-23 15:31:05 +00:00
Ray Speth
297029ea7a Deprecate AdsorbateThermo::install 
This method shouldn't be used, as it isn't part of the base class
interface.
 2013-07-23 15:31:02 +00:00
Ray Speth
d129d74289 [Thermo] Move shared methods to SpeciesThermoInterpType base class 
Almost every class derived from SpeciesThermoInterpType used the same
implementation of the minTemp, maxTemp, refPressure, and speciesIndex,
so it makes more sense to just implement these in the base class.
 2013-07-23 15:30:56 +00:00
Ray Speth
86b1f3b956 Mark function defined in header as 'inline' 2013-07-16 22:09:49 +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
ef6479f58d Eliminate special case for default falloff function 2013-07-06 21:43:53 +00:00
Ray Speth
ff1473fab7 Remove unimplemented method PecosTransport::getGasTransportData 2013-07-06 21:43:50 +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
0a2db03364 Deprecate StFlow::setState 2013-06-28 21:24:40 +00:00
Ray Speth
64f1c8ed73 Remove some incorrect "todo" notes 
These functions are used in Cantera (and even covered by the test suite).
 2013-06-28 21:24:37 +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
63b6660632 Deprecate debug methods of PDSS_HKFT 2013-06-24 15:22:33 +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
9b31092e90 Deprecate PrintCtrl and LogPrintCtrl 2013-06-24 15:21:46 +00:00
Ray Speth
7c8d0824f3 Deprecate Cantera.h 2013-06-24 15:21:32 +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
d21a6a7be9 [Doc] Create a group for classes in the "onedim" module 2013-06-19 22:08:50 +00:00
Ray Speth
2c4748aaf5 [1D] Deprecate importSolution 2013-06-17 14:20:16 +00:00
Ray Speth
d545a2e598 Deprecate 'testProb' constructors 
These constructors should be removed and any useful test code they
contain incorporated into new or existing tests.
 2013-06-17 14:20:09 +00:00
Ray Speth
dd10230ce1 Deprecate unused VCS functions 2013-06-17 14:20:05 +00:00
Ray Speth
1c7c4938e9 Deprecate getNamedStringValue 2013-06-17 14:20:01 +00:00
Ray Speth
9c542981f1 Deprecate getUnitsStandardConc 2013-06-17 14:19:54 +00:00
Ray Speth
94800445a1 Allow derived classes of MultiTransport 2013-06-14 23:06:21 +00:00
Ray Speth
496dfe31ce Remove extraneous constructor for XML_Node 2013-06-13 22:50:35 +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