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1111 commits

Author SHA1 Message Date
bangshiuh
a8cbfd2c41 [1D] IonFlow add total number density func 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
d9418bb8fb [1D] Make all 1D-related objects noncopyable 2017-08-15 18:42:53 -04:00
Ray Speth
279c5c8556 [Reactor] Make all reactor-related objects noncopyable 2017-08-15 18:42:53 -04:00
Ray Speth
7020fa72bf [Transport] Make SimpleTransport constructible without XML 2017-08-15 17:54:15 -04:00
Ray Speth
4b5af64050 [Transport] Allow construction of LTPSpecies without XML 2017-08-15 15:24:29 -04:00
Ray Speth
ea69a014a5 Add compatibility with fmt 4.0.0 2017-08-14 17:02:42 -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
be8e51d217 [Thermo] Fix incorrect units in PDSS documentation 2017-08-13 23:59:49 -04:00
Ray Speth
a19b2bd4cc [Thermo] Fix apparent visibility of methods of PDSS_SSVol 
Public members of the base class are still public
 2017-08-13 23:59:49 -04:00
Ray Speth
ee663c9b37 [Thermo] Fix documentation for PDSS_SSVol polynomials 
The polynomials as implemented are cubic, not quadratic or fourth order
 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
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
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
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
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