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1431 commits

Author SHA1 Message Date
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
Ray Speth
b7fad42cda [Thermo] Check for null species thermo when adding species 2016-11-14 19:46:23 -05:00
Ray Speth
0d241fd64a Use toSI instead of explicit constant for unit conversions 2016-11-13 22:58:15 -05:00
Ray Speth
955d5de98a [Equil] Eliminate use of 'goto' in vcs_MultiPhaseEquil 2016-11-13 22:23:04 -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
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