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1080 commits

Author SHA1 Message Date
Ray Speth
7fab7f3cd3 Add boolean and integer types to AnyMap 2017-08-07 20:57:34 -04:00
Ray Speth
c85ba586d2 [Thermo] Remove unused variable MolarityIonicVPSSTP::indexSpecialSpecies_ 2017-08-07 20:57:34 -04:00
Ray Speth
4856d1328b [Thermo] Make IonsFromNeutralVPSSTP::neutralMoleculePhase_ a shared_ptr 
Also make it non-public and add getters and setters
 2017-08-07 20:57:34 -04:00
Ray Speth
aa02d24235 [Thermo] Allow instantiation of IdealSolidSolnPhase without XML 2017-08-07 20:57:34 -04:00
Ray Speth
d4338249fb [Thermo] Remove debug exception from Phase::entropyElement298 
Returning the special value ENTROPY298_UNKNOWN is (apparently) the expected
behavior if no actual value was provided, and should not result in an exception.
 2017-07-30 14:28:18 -04:00
Ray Speth
3676672eec [Thermo] Allow instantiation of LatticeSolidPhase without XML 2017-07-17 23:41:44 -04:00
Ray Speth
04f10972c8 [Thermo] Store sub-lattices as shared_ptr in LatticeSolidPhase 
Also eliminates undefined behavior associated with unchecked cast to
LatticePhase*, since, at least in the Li7Si3_ls.xml example file, the
sub-lattices can be represented as other ThermoPhase types,
e.g. StoichSubstance.
 2017-07-17 23:41:44 -04:00
Ray Speth
d744bd9fb8 [Thermo] Allow instantiation of LatticePhase without XML 2017-07-17 23:41:44 -04:00
Ray Speth
6bfd82e0be [Thermo] Remove unused "vacancy species" from LatticePhase 2017-07-17 23:41:44 -04:00
Ray Speth
a5b0bdf695 [Python] Make activity coefficients and activities accessible 2017-07-17 23:41:44 -04:00
Ray Speth
90d18dd337 Remove some unused, inaccessible variables 2017-07-17 23:41:44 -04:00
Ray Speth
9c084d5c84 Fix compiler warnings associated with AnyMap 2017-07-17 23:41:44 -04:00
Ray Speth
f69ef44600 [Thermo] Allow instantiation of MargulesVPSSTP without XML 2017-07-17 23:41:44 -04:00
Ray Speth
4818c87344 [Thermo] Remove unused members of MargulesVPSSTP 2017-07-17 23:41:44 -04:00
Steven DeCaluwe
04be9888ed Update importKinetics to identify unspecified electrochemical reactions 
Add test coverage for beta default value for electrochem reactions
 2017-07-06 18:14:09 -04:00
bangshiuh
9dd0134e31 [1D] Add function for importing transport of electron 2017-05-16 13:55:40 -04:00
bangshiuh
e2f718c65b [1D/Python] Add IonFlow to Python interface, with example and test 2017-05-16 13:55:40 -04:00
bangshiuh
3b12c6d662 [1D] Introduction of IonFlow flame class 
tested successfully with gri30
 2017-05-16 13:55:40 -04:00
Ray Speth
bfdc2b9e1d [Thermo] Allow instantiation of DebyeHuckel without XML 2017-03-25 23:42:46 -04:00
Ray Speth
56022e8989 Introduce class AnyMap 2017-03-25 23:42:46 -04:00
Ray Speth
afafa34c06 [Thermo] Remove unimplemented options for m_formGC from DebyeHuckel 2017-02-22 22:18:40 -05:00
Ray Speth
a6ac446021 [Thermo] Allow instantiation of IdealMolalSoln without XML 2017-02-22 22:18:40 -05:00
Ray Speth
f8ef4a8b2b [Thermo] Allow instantiation of RedlichKisterVPSSTP without XML 2017-02-22 22:18:40 -05:00
Ray Speth
31d54c3b11 [Thermo] Allow instantiation of MaskellSolidSolnPhase without XML 2017-02-22 22:18:40 -05:00
Ray Speth
b033d44d3e [Thermo] Make PDSS_ConstVol configurable without XML 2017-02-22 22:18:40 -05:00
Ray Speth
2b73fe24ba Deprecate class MixedSolventElectrolyte 
No existing tests, no known example input files, and not constructible via
ThermoFactory.

See #267.
 2017-02-22 22:18:40 -05:00
Ray Speth
5efea12959 [Thermo] Allow instantiation of IdealSolnGasVPSS without XML 
This is also the first test of PDSS_IdealGas that doesn't use XML
 2017-02-22 22:18:40 -05:00
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
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
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
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
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
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
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
7673f7cb52 Remove code deprecated in Cantera 2.3.0 2017-02-12 19:22:33 -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
2678b57d58 [Doc] Update docstring for Kinetics::checkDuplicates 2017-01-27 18:17:22 -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
4669b9cf5a Fix miscellaneous spelling errors 2016-12-30 13:26:50 -05:00
Ray Speth
aa4d07f543 [Thermo] Allow discontinuous thermo warnings to be suppressed 
Resolves #354
 2016-11-26 00:57:23 -05:00
Ray Speth
469cc63d99 Remove unused code from ReactionPathBuilder 2016-11-25 23:42:01 -05:00