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Author SHA1 Message Date
Ray Speth
3ea2a6caf3 [Thermo] Remove special case for aqueous phases in VPStandardStateTP 
The flag 'm_useTmpRefStateStorage' used when one of the species was PDSS_Water
reduced functionality and provided no performance benefit.
 2017-02-22 22:18:40 -05:00
Ray Speth
461b63e462 [SCons] Add option to pass flags to GTest 2017-02-22 22:18:40 -05:00
Ray Speth
3c771ded2b [Thermo] Add PDSS objects to VPStandardStateTP without XML 
Added PDSSFactory class to generalize PDSS object creation
 2017-02-22 22:18:40 -05:00
Ray Speth
c28ca48cf8 Add option to specify synonyms for Factory model names 2017-02-22 22:18:40 -05:00
Ray Speth
04cac2b277 [Thermo] Refactor construction of PDSS objects 
Introduce a default constructor for PDSS objects, and avoid
passing in unnecesary arguments to initialization functions.
 2017-02-22 22:18:40 -05:00
Ray Speth
ff46dc93b5 [Thermo] Fix inconsistencies in PDSS_IonsFromNeutral 
The definitions of p0, Tmin, and Tmax were circular -- they queried the
STITbyPDSS object which just referenced the same PDSS_IonsFromNeutral
object. Instead, pull these properties from the associated "neutral molecule"
phase.

The overrides of setTemperature and temperature were unnecessary and likely to
cause problems.
 2017-02-22 22:18:40 -05:00
Ray Speth
fca22d94e5 [SCons] Print error message if GTest exits abnormally 2017-02-22 22:18:40 -05:00
Ray Speth
574462fd3c [Thermo] Move common PDSS functions up to PDSS_Nondimensional 2017-02-22 22:18:40 -05:00
Ray Speth
3a119381e8 [Thermo] Fix creation of IonsFromNeutralVPSSTP objects 
Added a mock input file derived from the initialization code in
IonsFromNeutralVPSSTP and PDSS_IonsFromNeutral.
 2017-02-22 22:18:40 -05:00
Ray Speth
dfb32f0c7e [Thermo] Fix errors in entropy calculation in PDSS_IdealGas 2017-02-22 22:18:40 -05:00
Ray Speth
35679c2e9e [Thermo] Make m_species a non-pointer member of ThermoPhase 2017-02-22 22:18:40 -05:00
Steven DeCaluwe
dd521de254 Cleaning up pressure implementation in MixtureFugacityTP and derived classes. 
Cleaning up `RedlichKwongMFTP:pressure()` and removing `m_Pcurrent` as a cached
value in `RedlichKwongMFTP` and `MixtureFugacityTP`.  The stored value was only
ever called in one location `RedlichKwongMFTP:getPartialMolarVolumes()`, and
the function call it replaced (`RedlichKwongMFTP:pressure()`) is not all that
involved.
 2017-02-22 17:58:54 -05:00
Steven DeCaluwe
ecbd819e91 Commenting out sanity check in `RedlichKwongMFTP::pressure' and removing m_Pcurrent 2017-02-22 17:58:54 -05:00
Ray Speth
11a0727d5c [Test] Fix reproducibility of values used in add_species_sequential test 
Exact floating point equality can be assured only in the case where the species
are added in the same order, since this affects summations involved in
calculating the mixture molecular weight. This resulted in test failures with
certain versions of the Intel compiler.

Resolves #433.
 2017-02-21 20:53:29 -05:00
Ray Speth
a02753ae79 [Test/ck2cti] Test pdep reactions with custom units 2017-02-20 19:14:12 -05:00
Richard West
7b7aea2038 Preserve units in PLOG entries in ck2cti 
When converting chemkin into cti using ck2cti, the units were not preserved
in PLOG (pdep_arrhenius) reactions. Now they are.
 2017-02-20 19:02:36 -05:00
Ray Speth
db1f1af0a0 [Thermo] Fix RedlichKwongMFTP in temperature-independent case 
If the "a" coefficients for all species were temperature independent, the array
containing "a" at the current temperature was never being populated. Fixes a
regression introduced in 19c17d1.
 2017-02-17 16:38:47 -05:00
Ray Speth
70e10632d4 [SCons] Fix implicit dependencies on 'build' step 
The 'install' and 'test' targets had some undeclared dependencies on the 'build'
target, such that running 'scons install' or 'scons test' without having first
run 'scons build' would result in incomplete installation or test failures,
respectively.

Fixes #432.
 2017-02-17 11:51:12 -05:00
Ray Speth
0a1257daed Stream input to ctml_writer to avoid command line length limits 
Resolves #416.
 2017-02-13 19:37:24 -05:00
Ray Speth
b39537bfcb [Thermo] Merge functionality of VPSSMgr into VPStandardStateTP 
Remove the now-unused VPSSMgr class and descendants.
 2017-02-13 13:25:46 -05:00
Ray Speth
50ed3f2e72 [Thermo] PDSS objects store their own data 2017-02-13 13:25:46 -05:00
Ray Speth
7b529ac2d6 [Thermo] Fix error in PDSS_Water reference state calculations 
The water property calculator needs to be given the correct phase guess,
otherwise it will return in an invalid state.
 2017-02-13 13:25:46 -05:00
Ray Speth
38d291c683 [Thermo] Fix reference pressure assumptions in VPSSMgr classes 
The reference pressure (p0) must be species-specific, since for certain PDSS
classes (e.g. PDSS_Water) p0 is a function of temperature, while for other
classes (PDSS_ConstVol) it is a constant.

VPSSMgr_Water_ConstVol further assumed that the reference pressure for all
species was 1 atm, ignoring the setting in the PDSS object. Fixing this changed
test results for HMW_test_1 and HMW_test_3.

Added a test that specifically compares VPSSMgr_Water_ConstVol with
VPSSMgr_General.
 2017-02-13 13:25:46 -05:00
Ray Speth
0249ce89b8 [Test] Add tests for 'OneWayFlow' and 'scale' reaction path options 2017-02-12 22:32:39 -05:00
Ray Speth
092e00744b [Kinetics] Add test that reaction path fluxes are correct 2017-02-12 22:32:39 -05:00
Ray Speth
5a0fb579a8 [Kinetics] Prevent double counting in reaction path diagrams 
This fixes the double counting that occurs in reactions like:

    H + HO2 => 2 OH

Fixes #377
 2017-02-12 22:32:39 -05:00
Ray Speth
3093e6e6d4 [Kinetics] Restore old handling of repeated species in path diagrams 
Fixes an error introduced in 37f71bd9 which caused these reactions to be
ignored. However, flux calculations for reactions such as H + HO2 -> 2 OH are
still incorrect.
 2017-02-12 22:32:39 -05:00
Ray Speth
0d982c8f58 Fix use of 'scale' and 'OneWayFlow' options in ReactionPathDiagram 
Fixes #378
 2017-02-12 22:32:39 -05:00
Ray Speth
7673f7cb52 Remove code deprecated in Cantera 2.3.0 2017-02-12 19:22:33 -05:00
Ray Speth
66998a5ae1 [SCons] Keep SCons initial PATH when propagating PATH 
Fixes errors on Windows when Visual Studio is not on the PATH but has been
found by SCons instead.
 2017-02-12 17:39:13 -05:00
Ray Speth
eae9250f2e [SCons] Print propagated environment variables in 'verbose' mode 2017-02-11 16:39:00 -05:00
Ray Speth
3c82c3a6c6 [SCons] Propagate PATH environment variable by default 2017-02-11 16:36:44 -05:00
Ray Speth
e5edc319de [SCons] Fix propagation of user-specified environment variables 
The listify function no splits on commas
 2017-02-11 16:35:07 -05:00
Ray Speth
19c17d149b [Thermo] Allow instantiation of RedlichKwongMFTP without XML 
This also adds the first test which instantiates a RedlichKwongMFTP object, and
removes some unused member variables and private methods from the class.
 2017-02-05 15:51:24 -05:00
Ray Speth
507a3a9985 [Thermo] Allow instantiation of WaterSSTP without XML 2017-02-03 23:46:03 -05:00
Ray Speth
86dca05369 [Thermo] Make PureFluidPhase configurable without XML 
The 'setSubstance' method allows setting the equation of state to use, which
could only be done before using the 'setParametersFromXML' method.
 2017-02-03 21:56:29 -05:00
Ray Speth
62c67e4ad1 [TPX] Add factory function for Substance from species name 
This function had been defined but not declared.
 2017-02-03 21:53:50 -05:00
Ray Speth
ed8de04e5b [Python] Fix setting mass/mole fractions for single-species phases 2017-01-31 17:41:50 -05:00
Ray Speth
6a52908d85 [Python/1D] Make current solution residuals accessible 2017-01-31 16:58:24 -05:00
Ray Speth
78d5809d6f [Samples] Add C++ OpenMP example 2017-01-28 15:07:15 -05:00
Ray Speth
3f6f580b25 Fix issues parsing some composition strings 
The parser was having issues in cases where there was both a space following the
colon and a comma following the value.
 2017-01-28 00:04:36 -05:00
Ray Speth
5fcbfde40e Make error message from newSpeciesThermoInterpType more informative 2017-01-27 18:17:22 -05:00
Ray Speth
2678b57d58 [Doc] Update docstring for Kinetics::checkDuplicates 2017-01-27 18:17:22 -05:00
Bryan W. Weber
c982f50421
[Matlab/Doc] Fix docs for enthalpies_RT function 2017-01-25 07:41:43 -05:00
Ray Speth
0fd2f7c4d0 [Kinetics] Check for unmatched duplicate reactions 
Reactions which are marked as duplicates but have no matching reactions are
considered errors.

Fixes #389
 2017-01-23 14:34:18 -05:00
Ray Speth
7979a2b52a Add Matlab function for checking git commit 2017-01-23 14:33:31 -05:00
Ray Speth
8e89bbb8d2 Add methods for accessing the git commit used when compiling 2017-01-20 22:43:56 -05:00
Ray Speth
17c1f9dc14 [SCons] Make definition of CANTERA_DATA local to application.cpp 2017-01-20 17:58:40 -05:00
Ray Speth
ac5337130a [Kinetics] Validate balance of surface sites for interface reactions 
The number of surface sites should be the same for the reactants and products.

Fixes #412
 2017-01-20 17:40:34 -05:00
Ray Speth
886d7b7cdc Move MixMaster into a separate Python module and Git repository 
MixMaster has been moved to https://github.com/Cantera/mixmaster
 2017-01-20 16:16:32 -05:00