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1613 commits

Author SHA1 Message Date
Bryan W. Weber
2bc4d09da3 Fix substitution of setup_cantera and ctpath.m 
Use Python 3 variables by default, and Python 2 only if Python 3 isn't
being built
 2017-11-26 16:48:40 -05:00
Bryan W. Weber
16fd18315c Remove HAS_NO_PYTHON configuration variable 
This variable is not needed since in the two places its used we do a
runtime check of the presence of the Python interface anyways
 2017-11-26 16:48:40 -05:00
Evan McCorkle
686250e51f Partial pimpl for AnyValue to hide boost on API. 
- boost now only included in AnyMap.inl.h (within include/cantera)
 2017-10-25 09:30:22 -04:00
Evan McCorkle
f8d183220c Move AnyValue template definitions to inl file 2017-10-25 09:30:22 -04:00
Evan McCorkle
713b9cc23c Wrapped common uses of boost string algorithms. 
- Limits propagation of boost header and namespace.
 2017-10-25 09:30:22 -04:00
Evan McCorkle
e921cb89c8 Allow default build with msvc-12.0. 
Fixes the appearance of C2536 (cannot specify explicit initializer for
arrays). This was preventing a build with msvc_version=12.0. It was
fixed using Visual Studio 2013 (12.0) Update 5.
 2017-10-20 20:33:38 -04:00
Ray Speth
21c2215117 [Equil] Eliminate switching between dimensional / nondimensional in VCS 
The solver always works in nondimensional units
 2017-10-05 22:58:19 -04:00
Ray Speth
3820ca3147 [Equil] Eliminate "total moles" scaling in VCS solver 2017-10-05 22:58:19 -04:00
Ray Speth
1b97c49d8d [Thermo] Make species size local to SurfPhase 2017-10-05 22:58:19 -04:00
bangshiuh
a99004d8ef add docstring and fix evalResidual 2017-09-22 18:47:18 -04:00
bangshiuh
2472e080c3 [1D] split updateProperties and add evalResidual 2017-09-22 18:47:18 -04:00
bangshiuh
1be8374342 [1D] delete unnecessary constrain and improve the code structure 2017-09-22 18:47:18 -04:00
Ray Speth
739d4e4830 [Equil] Eliminate redundant variables from VCS_SOLVE 
Most of these were originally members of VCS_PROB
 2017-08-21 21:33:00 -04:00
Ray Speth
7eb939dc5f [Equil] Eliminate SpeciesThermo and VPhaseList from VCS_SOLVE 
This means that the VCS_SPECIES_THERMO and vcs_VolPhase classes no longer need
to be able to be copied.
 2017-08-21 21:31:45 -04:00
Ray Speth
4e53c893cf [Equil] More simplification of VCS_SOLVE initialization 2017-08-21 21:31:33 -04:00
Ray Speth
da3ba35945 [Equil] Eliminate some redundant variables in VCS_SOLVE 2017-08-21 21:29:33 -04:00
Ray Speth
bba0d8edf0 [Equil] Simplify initialization of VCS_SOLVE 2017-08-21 21:29:19 -04:00
Ray Speth
8522095dea [Equil] Refactor to eliminate class VCS_PROB 
Move data in the VCS_PROB class to VCS_SOLVE
 2017-08-21 21:29:19 -04:00
Ray Speth
da801f4cbc [Equil] remove unused VCS_SOLVE::reportCSV 2017-08-21 21:29:09 -04:00
Ray Speth
ee323bbafc [Equil] Clean up some debug logging code 2017-08-15 19:27:26 -04:00
Ray Speth
4b5af64050 [Transport] Allow construction of LTPSpecies without XML 2017-08-15 15:24:29 -04:00
Ray Speth
d035557531 [Thermo] Make adding undefined elements the default behavior 
(except when importing a phase from a CTI or XML input file)
 2017-08-13 23:59:49 -04:00
Ray Speth
a520f782db [Thermo] Make PDSS_SSVol contstructible wihout XML 2017-08-13 23:59:49 -04:00
Ray Speth
286217d1d3 [Thermo] Fix invalid memory usage in PDSS_SSVol 2017-08-13 23:59:49 -04:00
Ray Speth
822cdc7d38 [Thermo] Always use PDSS_ConstVol for constant volume standard state 
Remove the redundant (and questionable) implementation of this from the
PDSS_SSVol class. Also fix some values in PDSS_SSVol that were not updated
except in the constant volume case.
 2017-08-13 23:59:49 -04:00
Ray Speth
4c630fc592 [Thermo] Make PDSS_HKFT constructible without XML 
Also fixes PDSS_HKFT to actually make use of the units specified for each input
constant.
 2017-08-13 23:59:49 -04:00
Ray Speth
0ca788bd69 [Thermo] Look up standard entropy when adding undefined elements 2017-08-13 23:59:49 -04:00
Bryan W. Weber
bce4210e1b [1D] Adds getRefineCriteria function 2017-08-09 18:46:47 -04:00
Ray Speth
572af616e7 [Thermo] Remove optional debug printing from HMWSoln 2017-08-07 21:47:10 -04:00
Ray Speth
e9f08fc58e [Thermo] Move implementation of HMWSoln into a single file 2017-08-07 21:33:02 -04:00
Ray Speth
3790115b99 [Thermo] Make HMWSolution constructible without XML 2017-08-07 21:32:15 -04:00
Ray Speth
4b69c7f265 [Thermo] Remove unused ionic radius from HMWSoln 2017-08-07 20:58:18 -04:00
Ray Speth
d07908f9c9 [Thermo] Clean up HMWSoln variables used in cutoff calculation 2017-08-07 20:58:18 -04:00
Ray Speth
1bd950fef5 [XML] Make searches for child nodes case insensitive 2017-08-07 20:58:17 -04:00
Ray Speth
6ca782030d [Thermo] Remove unused data from HMWSoln 
The model implemented does not use the weak acid / "electrolyte species type"
concept, so there is no reason to read data about this from the input file.
 2017-08-07 20:57:34 -04:00
Ray Speth
cfc3b728f5 [Thermo] Remove m_formGC and m_formPitzer switches from HMWSoln 
These switches only had one possible value, so were not actually useful.
 2017-08-07 20:57:34 -04:00
Ray Speth
e33fe6904d [Thermo] Solvent is always the first species 
No useful capabilities are provided by allowing the solvent species to vary, and
there are many places where the solvent was already implicitly assumed to be the
first species.
 2017-08-07 20:57:34 -04:00
Ray Speth
e3afaf5e61 [Thermo] Make IonsFromNeutral constructible without XML 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
4c489c175d [Kinetics] Fix duplicate reaction check to handle unchanged species 2017-08-02 16:46:24 -04:00
Ray Speth
513b43200c [Kinetics] Fix indexing error in Kinetics::checkDuplicates 2017-08-02 16:46:24 -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
f3ba29f0bc [Thermo] Fix default molar volume in LatticePhase 
Molar volume is the inverse of molar "site" density
 2017-07-17 23:41:44 -04:00
Ray Speth
90d18dd337 Remove some unused, inaccessible variables 2017-07-17 23:41:44 -04:00