Commit graph

15 commits

Author SHA1 Message Date
Ray Speth
09db5a498a [Thermo] Add getMass/MoleFractionsByName functions with thresholds
This makes it easier to set the composition of a phase based on the composition
of another phase with a different set of species. The threshold argument allows
species with negligible concentrations to be skipped.

Deprecate the unused getMoleFractionsByName function that didn't return a
value.
2014-09-18 22:58:59 +00:00
Ray Speth
50344cb34f [ck2cti] Improve error messages associated with missing input files 2014-03-27 01:29:50 +00:00
Ray Speth
da63482fea [ck2cti] Add tests calling ck2cti from C++ 2014-03-27 01:29:43 +00:00
Victor Brunini
584abf0d10 Performance improvements for HMWSoln and MaskellSolidSolnPhase.
HMWSoln: avoid recomputing lambdas if ionic strength hasn't changed.

MaskellSolidSolnPhase: Avoid recomputing activity coefficients if
r and T haven't changed.
2014-03-12 20:37:04 +00:00
Victor Brunini
1565bad198 MaskellSolidPhaseSoln thermo updates.
Fix sign error in chemical potentials and update
activity coefficients accordingly.

Correct implementation of getActivityConcentrations()

Additional unit tests.
2014-03-07 17:14:13 +00:00
Victor Brunini
0981391ac4 Implement and test MaskellSolidSolnPhase::getActivityCoefficients(). 2014-03-07 00:53:33 +00:00
Victor Brunini
5898bf025f Implement MaskellSolidSolnPhase::getPartialMolarVolumes()
User VPStandardStateVP as base class and just return
the standard state molar volumes.
2014-03-06 20:23:23 +00:00
Victor Brunini
e7a24f7acd Unit test ThermoPhase::getElementPotentials and setElementPotentials. 2014-03-06 01:06:25 +00:00
Victor Brunini
32ce311bed Fix Issue 209.
installShomateThermoFromXML now checks that
7 coefficients are supplied in the floatArray and
throws if that is not the case.

Also update MaskeLLSolidSolnPhase_Test xml files
to correctly contain 7 coefficients to not trigger
the newly added throw.
2014-03-06 00:08:58 +00:00
Victor Brunini
93fcf181b1 Initial pass at implementing Maskell solid solution ThermoPhase.
Based on Maskell, Shaw, and Tye, Electrochimica Acta 28(2) 225-230 1983.
Includes unit tests checking calculation of the chemical potential values
and parsing of the mixing enthalpy parameter from an XML file.
2014-02-28 00:38:09 +00:00
Ray Speth
ff9584105b Do implicit CTI to XML conversions without generating .xml files
When instantiating a phase from a .cti file, do the conversion in memory,
without writing the XML representation to disk. This eliminates the unrequrested
XML files that Cantera normally generates, and also avoids errors when running
Cantera from a directory where the user does not have write permissons.
2014-01-30 00:47:37 +00:00
Ray Speth
ecb6c75cc8 [Test] Added outline for tests of ThermoPhase constructors 2013-01-11 22:55:56 +00:00
Ray Speth
16da33ad42 Fixed compiler warnings in the test suite 2012-05-25 23:13:30 +00:00
Ray Speth
1bffc6e150 Fix include paths for tests and samples 2012-02-12 02:47:21 +00:00
Ray Speth
38f6ebd76b Added unit tests for the NasaPoly1 class 2012-02-01 23:35:01 +00:00