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1058 commits

Author SHA1 Message Date
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
Ray Speth
50ad75f2a2 [Reactor] Make ReactorNet uncopyable 2016-11-14 20:34:45 -05:00
Ray Speth
6dc92b618f [Doc] Eliminate some Doxygen and Sphinx warnings 2016-11-14 17:43:45 -05:00
Ray Speth
0bfdf146c0 [1D] Include transport derivatives when computing Jacobian for adjoint 2016-11-12 14:48:01 -05:00
Ray Speth
ca8b101acc [1D] Add general support for calculating adjoint sensitivities 2016-11-12 14:48:01 -05:00
Ray Speth
b9ac39bf68 [Numerics] Failures in BandMatrix raise exceptions 
Store the 'info' flag returned by the underlying LAPACK function so that callers
can catch the exception and retrieve this information if desired.

Eliminate automatic 'bandmatrix.csv' output.
 2016-11-11 23:18:22 -05:00
Ray Speth
43f7bc8cdf [Numerics] Remove trailing commas when printing Array2D and BandMatrix 2016-11-11 23:06:35 -05:00
Ray Speth
454f156764 [Numerics] Deprecate GeneralMatrix::nRowsAndStruct 2016-11-11 23:06:35 -05:00
Ray Speth
d34b94230f [Thermo] Deprecate ThermoPhase::setSpeciesThermo 2016-11-11 23:06:35 -05:00
Ray Speth
67ac725731 [Thermo] Eliminate manual memory management in VPStandardStateTP 2016-11-11 23:06:35 -05:00
Ray Speth
56b6b2a233 Deprecate deepStdVectorPointerCopy 2016-11-11 23:06:35 -05:00
Ray Speth
5641fa83e9 [clib/Matlab] Add function for getting Cantera version 2016-11-11 23:06:35 -05:00
Ray Speth
902ab5cccd [clib] Improve consistency of function names 2016-11-11 23:06:35 -05:00
Ray Speth
8b9499160a [clib] Remove wrapper for deprecated 'showErrors' function 2016-11-11 23:06:35 -05:00
Bryan W. Weber
44b2186146 [1D] Remove default argument from setMaxGridPoints 2016-11-11 17:40:46 -05:00
Bryan W. Weber
6acf755670 [1D] Add maxPoints and maxGridPoints functions 2016-11-11 17:40:46 -05:00
Ray Speth
fb9a4b1d61 Deprecate RootFind 2016-11-04 11:36:13 -04:00
Ray Speth
da87260062 [Thermo] Replace RootFind with Boost in RedlichKwongMFTP 
As previously implemented, calling densSpinodalLiquid or densSpinodalGas would
crash since the pointer fdpdv_ was uninitialized, and furthermore could not even
be initialized with an instance of the spinodalFunc class because this class was
abstract.

Also fix densSpinodalLiquid and densSpinodalGas to actually calculate the roots
of the equation of state which are used as bounds for the search interval.
 2016-11-04 11:36:13 -04:00
Ray Speth
145335880f [SCons] Move PCH-related files out of include to avoid installing them 2016-11-04 11:36:13 -04:00
Bryan W. Weber
6690b964be Fix rcond unintialized warning 2016-10-31 17:14:26 -04:00
Bryan W. Weber
1cdc6b6d7e Add C-Lib and Matlab interface to getDataDirectories 2016-10-31 17:14:26 -04:00
Bryan W. Weber
d1c2ec48e7 Add function to get the data directories Cantera searches 2016-10-31 17:14:26 -04:00
Ray Speth
b01f9cd1e7 [1D] Remove temperature state variable from Surf1D and ReactingSurf1D 2016-10-30 21:35:20 -04:00