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45 commits

Author SHA1 Message Date
Ray Speth
a3024d7699 [Input] Create IonsFromNeutral objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
8b47274765 [Input] Create DebyeHuckel and PDSS_Water objects from YAML definitions 2019-06-25 22:30:59 -04:00
Ray Speth
07aadbce6c [Test] Add more checks to DebyeHuckel.fromScratch 
Change species molar volumes to match DH_NaCl_bdotak.xml
 2019-06-25 22:30:59 -04:00
Ray Speth
71bf44d11f [Input] Parse YAML entries for Species objects 2019-06-25 22:30:59 -04:00
Ray Speth
d6d91f4d98 [Thermo] Fix updating state of PDSS_IonsFromNeutral objects 
Setting T and P now updates the state of the underlying "neutral
molecule phase".

Also removed the unimplemented setState_TR method.
 2019-03-06 19:50:16 -05:00
Ray Speth
33e198f7e5 [Thermo] Generalize check for missing Redlich-Kwong coefficients 
A check in the "updateAB" function will be executed regardless of how the phase
is instantiated.
 2019-02-04 18:49:45 -05:00
Ray Speth
ebb93cb5a2 [Thermo] Fix setting of temperature-dependent Redlich-Kwong parameters 
Using negative values to indicate unspecified parameters doesn't work, since
either constant in "a = a0 + a1*T" can be negative and still produce a positive
value for "a". Instead, NaN can be used for this purpose.
 2019-02-04 18:49:34 -05:00
Bryan W. Weber
16fd18315c Remove HAS_NO_PYTHON configuration variable 
This variable is not needed since in the two places its used we do a
runtime check of the presence of the Python interface anyways
 2017-11-26 16:48:40 -05:00
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
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
3790115b99 [Thermo] Make HMWSolution constructible without XML 2017-08-07 21:32:15 -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
338b21694f [Test] Add regression checks to IonsFromNeutralConstructor.fromXML 2017-08-07 20:57:34 -04:00
Ray Speth
aa02d24235 [Thermo] Allow instantiation of IdealSolidSolnPhase without XML 2017-08-07 20:57:34 -04:00
Ray Speth
3676672eec [Thermo] Allow instantiation of LatticeSolidPhase without XML 2017-07-17 23:41:44 -04:00
Ray Speth
37be501a68 [Test] Modify DebyeHuckel test to utilize PDSS_Water class 2017-07-17 23:41:44 -04:00
Ray Speth
f69ef44600 [Thermo] Allow instantiation of MargulesVPSSTP without XML 2017-07-17 23:41:44 -04:00
Ray Speth
bfdc2b9e1d [Thermo] Allow instantiation of DebyeHuckel without XML 2017-03-25 23:42:46 -04:00
Ray Speth
a6ac446021 [Thermo] Allow instantiation of IdealMolalSoln without XML 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
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
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
f17750e483 Make species names case-preserving instead of case-sensitive 
This improves interoperability when working with mechanisms which use differing
conventions for naming species using uppercase or lowercase.
 2016-10-13 18:40:03 -04:00
Ray Speth
14b9454819 [C++] Clean up of top-level headers 
These headers should only include general functionality, i.e. base classes and
factory methods. Users working directly with derived types can include the
relevant headers directly.

Deprecate some top-level headers which are not really useful.
 2016-05-14 16:10:10 -04:00
Ray Speth
fb4eece9f8 Use std::unique_ptr instead of raw pointers where appropriate 2015-10-14 18:45:23 -04:00
Ray Speth
71bb73b728 Eliminate unnecessary calles to std::string.c_str() 2015-10-14 18:45:22 -04:00
Ray Speth
5214672ab3 Merge namespace ctml with namespace Cantera 2015-05-27 18:09:07 -04:00
Ray Speth
1c878c16de Fix issues indicated by compiler warnings 2015-05-26 11:42:20 -04:00
Ray Speth
882a4986da Remove 'thermo' argument from Species constructor 
Since the Species object now stores its SpeciesThermoInterpType contents as a
shared_ptr, it is undesirable to have the Species constructor take this as a raw
pointer argument.
 2015-04-14 15:29:28 -04:00
Ray Speth
43952b30fc [Thermo] Use shared_ptr<Species> in ThermoPhase 2015-04-14 15:29:28 -04:00
Ray Speth
0a3332aa43 [Thermo] Add simpler constructors for SpeciesThermoInterpType objects 
These objects do not need to know the index of the species within the phase, so
the new constructors do not take that as an argument.

For the NASA polynomial constructors, the order of the coefficients arrays in
the new constructors has been modified to match the conventional ordering of the
coefficients as written in thermo database files.
 2015-01-22 00:04:06 +00:00
Ray Speth
5bc4a12e2e Add options for handling Species containing undefined elements 2014-10-17 23:44:37 +00:00
Ray Speth
26b6f190f3 Introduce class Species 2014-10-17 23:44:31 +00:00
Ray Speth
ceeaaecae7 [Test] fix some size_t warnings 2014-10-03 01:45:38 +00:00
Ray Speth
ab4813c592 [Test] Fix memory leaks in CtiConversionTest and ChemkinConversionTest 2014-10-01 17:52:26 +00:00
Ray Speth
5c26f7b003 [Test] Preliminary tests for constructing a phase without an input file 2014-09-27 00:09:16 +00:00
Ray Speth
79461c34e8 [Thermo] Add default value for 'id' argument of 'newPhase' 2014-09-27 00:09:11 +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
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