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1744 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
6154e1b4bd Remove unused list of thermo models from ThermoFactory 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
dfb32f0c7e [Thermo] Fix errors in entropy calculation in PDSS_IdealGas 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
Steven DeCaluwe
ecbd819e91 Commenting out sanity check in `RedlichKwongMFTP::pressure' and removing m_Pcurrent 2017-02-22 17:58:54 -05:00
Ray Speth
db1f1af0a0 [Thermo] Fix RedlichKwongMFTP in temperature-independent case 
If the "a" coefficients for all species were temperature independent, the array
containing "a" at the current temperature was never being populated. Fixes a
regression introduced in 19c17d1.
 2017-02-17 16:38:47 -05:00
Ray Speth
0a1257daed Stream input to ctml_writer to avoid command line length limits 
Resolves #416.
 2017-02-13 19:37:24 -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
7b529ac2d6 [Thermo] Fix error in PDSS_Water reference state calculations 
The water property calculator needs to be given the correct phase guess,
otherwise it will return in an invalid state.
 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
3093e6e6d4 [Kinetics] Restore old handling of repeated species in path diagrams 
Fixes an error introduced in 37f71bd9 which caused these reactions to be
ignored. However, flux calculations for reactions such as H + HO2 -> 2 OH are
still incorrect.
 2017-02-12 22:32:39 -05:00
Ray Speth
0d982c8f58 Fix use of 'scale' and 'OneWayFlow' options in ReactionPathDiagram 
Fixes #378
 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
3f6f580b25 Fix issues parsing some composition strings 
The parser was having issues in cases where there was both a space following the
colon and a comma following the value.
 2017-01-28 00:04:36 -05:00
Ray Speth
5fcbfde40e Make error message from newSpeciesThermoInterpType more informative 2017-01-27 18:17:22 -05:00
Ray Speth
0fd2f7c4d0 [Kinetics] Check for unmatched duplicate reactions 
Reactions which are marked as duplicates but have no matching reactions are
considered errors.

Fixes #389
 2017-01-23 14:34:18 -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
17c1f9dc14 [SCons] Make definition of CANTERA_DATA local to application.cpp 2017-01-20 17:58:40 -05:00
Ray Speth
ac5337130a [Kinetics] Validate balance of surface sites for interface reactions 
The number of surface sites should be the same for the reactants and products.

Fixes #412
 2017-01-20 17:40:34 -05:00
Steven DeCaluwe
d655cf0eae Correcting RedlichKwongMFTP::getActivityConcentrations 
Implementing correct 'activity concentrations' routine, based on
fugacity coefficients, and cleaning up extraneous comments, whitespace, etc.
 2017-01-02 09:03:07 -05:00
Ray Speth
4669b9cf5a Fix miscellaneous spelling errors 2016-12-30 13:26:50 -05:00
Ray Speth
d9ff992817 Fix temporary cti filename for MinGW 2016-12-29 22:06:27 -05:00
Santosh Shanbhogue
3593fad14a Fix ct2ctml when string passed as 'source' argument 
Make ct2ctml create a temp cti file for a large source argument

Fixes #416
 2016-12-29 22:06:27 -05:00
Ray Speth
2284bc9186 [Transport] Fix transport geometry flag check for charged species 
Electrons should not be counted when determining the number of atoms in a
molecule and the corresponding allowable molecular geometries.
 2016-12-17 19:09:37 -05:00
arghdos
84e6775ee3 remove special treatment of falloff #'s, resolves #404 2016-12-06 21:30:20 -05:00
Ray Speth
0787e4194e [Base] Fix parsing composition strings when last name contains a colon 
If the last species name in a composition string contained a colon, it would not
be parsed correctly.
 2016-11-27 17:41:37 -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
d7819af947 [SCons] Make versioning of cantera_shared optional 
Also, disable by default on MinGW to work around a SCons bug
 2016-11-25 23:42:00 -05:00
Ray Speth
8e6d53d18b Enable parsing of composition strings when species names contain colons 2016-11-25 18:19:38 -05:00
Ray Speth
1db103cd87 Fix Phase.species_index when species name contains a colon 2016-11-25 18:19:38 -05:00
Ray Speth
50ad75f2a2 [Reactor] Make ReactorNet uncopyable 2016-11-14 20:34:45 -05:00