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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
e78aac7b70 [Examples] Clean up NonIdealShockTube example 
Eliminate pandas dependency and simplify some Matplotlib usage
 2017-09-18 20:26:11 -04:00
Steven DeCaluwe
2a601c148f [Examples] Add NonIdealShockTube 
Import NonIdealShockTube example from Jupyter notebook

Clean up some of the code in the aforementioned file, adding better/more
descriptive commenting, add additional analysis to compare ideal gas and real
gas implementations of the n-dodecane mechanism, and add documentation for RK
constant calculation
 2017-09-18 20:26:11 -04:00
g3bk47
acbd65d192 Add test for set_equivalence_ratio with sulfur 2017-09-13 10:42:34 -04:00
g3bk47
48eaedbbb4 Modify set_equivalence_ratio to support sulfur combustion 
Modify set_equivalence_ratio to support sulfur combustion
 2017-09-13 10:42:34 -04:00
Ray Speth
89bca5fcd1 [ck2cti] Convert surface species with specific site occupancies 
Entries in the species list like "C3H6(S)/2/" are now correctly identified as a
species named "C3H6(S)" which occupies 2 surface sites.

Fixes #444
 2017-08-22 00:29:35 -04:00
Ray Speth
9c3b500ec8 [ck2cti] Provide better line number in reaction-related error messages 2017-08-22 00:10:19 -04:00
Ray Speth
4b5a37a336 [ck2cti] Improve error message when failing to parse a reaction 
Show the original reaction expression rather than the one where all
recognized tokens have already been replaced.
 2017-08-22 00:06:22 -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
08726b0904 [Test/Equil] Make some tests specific to the VCS solver 
These tests are expected to succeed with the VCS solver. Errors that occur in
these tests should be reported as such, rather than ending up with the unrelated
errors that would be expected from the "gibbs" solver.
 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
4934079d69 [Test/Transport] Move simpleTransport test to GTest suite 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
286217d1d3 [Thermo] Fix invalid memory usage in PDSS_SSVol 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
Ray Speth
0ca788bd69 [Thermo] Look up standard entropy when adding undefined elements 2017-08-13 23:59:49 -04:00
Bryan W. Weber
c88ddce0d6 [Test/1D] Test getRefineCriteria 2017-08-09 18:46:47 -04:00
Bryan W. Weber
4b44c66182 [1D/Cython] Adds Python interface to getRefineCriteria 2017-08-09 18:46:47 -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
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
338b21694f [Test] Add regression checks to IonsFromNeutralConstructor.fromXML 2017-08-07 20:57:34 -04:00