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1403 commits

Author SHA1 Message Date
Harry Moffat
cd462115c0 Updated the Psi polynomial to take the normal temperature dependence. 2008-12-06 20:25:01 +00:00
Harry Moffat
db33fb8145 Bug fixes for assignment operators. 2008-12-05 02:30:23 +00:00
Harry Moffat
f5f1e17d2d Fixed an uninitialized variable. 2008-12-04 17:58:43 +00:00
Harry Moffat
59d975920b added a setState_TPMoles() function that updates everything at once. 2008-12-04 02:13:12 +00:00
Harry Moffat
dad3088736 Changed findByAttr to be a const function. 2008-12-04 02:11:51 +00:00
Harry Moffat
464fc1409d Bug fix / clarification to importPhase() 
Created a list of species early on in the new routine,
 formSpeciesXMLNodeList(). This list is the actual list of
species that will make up the phase. This is done before the
id of the SPeciesThermo or VPSSMgr is chosen, so that this id
is chosen based on just the species to be included in the
phase and not on all of the species that are in the database.

The overall amount of code is reduced, and the code is clarified.

Fixed an error in 	VPSSMgr_Water_HKFT.
 2008-12-04 02:09:28 +00:00
Harry Moffat
7799f24724 Doxygen update - no changes. 2008-12-04 02:04:25 +00:00
Harry Moffat
60d5e939db Fixed the assignment operator. 2008-12-04 02:02:45 +00:00
Harry Moffat
6216127e05 Fixed an error in the assignment operator. 2008-12-01 05:05:12 +00:00
Harry Moffat
220fc87edb Fixed an error in the assignment function. 2008-12-01 04:12:02 +00:00
Harry Moffat
cca47296cf Added comments about ThermoPhase ownership 2008-11-21 20:05:58 +00:00
Harry Moffat
3a5d195062 Fixed an uninitialized variable in the constructor. 2008-11-20 22:05:30 +00:00
Harry Moffat
3ae04059f3 Fixed the LJ diameter read statement to be arbitrary precision instead 
of just precision 2.
Note, this change does cause the GRI30 mechanism to produce different
results.
 2008-11-13 23:23:40 +00:00
Harry Moffat
66a9b679e1 Doxygen update 2008-11-13 23:21:41 +00:00
Harry Moffat
2e1f53fa07 doxygen update 2008-11-13 23:19:53 +00:00
Harry Moffat
dda3f02e71 Started transfering over some of the cropping capabilities from 
IdealMolalSoln to HNWSoln.
 2008-11-07 01:52:46 +00:00
Harry Moffat
022f3da1da More doxygen updates. 
Started changing 'const std::string ggg' arguments into
                 'const std::string & ggg arguments.
Supposedly, the latter is faster, as it only passes a pointer instead
of going through an implicit copy constructor operation.
 2008-11-03 16:10:25 +00:00
Harry Moffat
e48f46cd1a Doxygen update. 
moved attribs() to be a private function.
 2008-11-01 00:55:22 +00:00
Harry Moffat
97b755be93 This version has a significantly better treatment of the activity 
coefficients as the solvent disappears. There are options to get
rid of the singularity.
 2008-10-31 21:40:05 +00:00
Harry Moffat
0cebba592f Doxygen update 2008-10-31 20:57:48 +00:00
Harry Moffat
8a740e53d8 Doxygen updates 2008-10-31 19:14:57 +00:00
Harry Moffat
3bd378733a Doxygen updates on these files 2008-10-31 17:51:09 +00:00
Harry Moffat
33f5767833 More documentation of XML_Node 2008-10-31 16:46:49 +00:00
Harry Moffat
a862e1b54a getFloat() interface changes 2008-10-31 15:46:10 +00:00
Harry Moffat
ff61654c6c getFloat() interface changes. 2008-10-31 15:45:34 +00:00
Harry Moffat
75e56cf8d3 Added documentation. 
Made getFloat() more explicit. Took out the use of "-" for type. Now,
have to specify the type of units conversion.
 2008-10-31 15:45:00 +00:00
Harry Moffat
267b26c53f Added a vector m_deltaGRxn_Deficient to store deltaG's necessary 
for solution of phase creation problem.
 2008-10-23 19:47:06 +00:00
Harry Moffat
68a22e2bd2 Added the fractionCreationDelta_ vector to the object 2008-10-23 19:34:28 +00:00
Harry Moffat
3ec48ac574 changed interface to vcs_volPhase to better conform to Cantera standards. 
Added the VCS_STATECALC_PHASESTABILITY flag
 2008-10-23 16:48:37 +00:00
Harry Moffat
64287bbc73 Made explicit the dependence of the calculation of vcs_dfe() 
on m_speciesStatus[]. If a phase is zeroed explicitly and the
status flag is set, then the mole fraction term is dropped out
of the free energy calculation.
This will ensure that the deficient free energy of formation
is evaluated for each species within these phases.
 2008-10-23 15:18:26 +00:00
Harry Moffat
88dc7a31c9 Added the voltage term onto vcs_dfe calculation of single phase 
chemical potentials. It's all currently zero, but I can't figure
out why it should be left off.
 2008-10-23 14:55:54 +00:00
Harry Moffat
2d13664743 A few algorithm changes. Starting to use the m_speciesStatus[] spots 
for component species.
 2008-10-23 01:13:35 +00:00
Harry Moffat
1e68f099d5 Changed the vector m_rxnStatus[] into the vectur m_speciesStatus[]. 
This is the same information, but now its over kspec instead
of irxn. This clarifies the code, and allows for the specification
of the status of component species. For example, component
species can now be specified to have VCS_SPECIES_ZEROEDMS.
 2008-10-23 00:37:00 +00:00
Harry Moffat
6f7cd452b6 Cleanup and documentation changes. 2008-10-22 22:28:47 +00:00
Harry Moffat
df2a10933a Fixed a small error in the output 2008-10-22 21:40:26 +00:00
Harry Moffat
e27054daa8 WOrking down the todo list on the eq3 port 
Added alpha2 as a changeable parameter to the XML file
   Added temperature dependence for the theta_ij parameter
 2008-10-20 20:53:52 +00:00
Harry Moffat
1315ee324e Fixed a spelling error. 2008-10-19 14:50:49 +00:00
Harry Moffat
4e3412ecd2 Changed the AddSpecies interface back to use const element compositions. 
This entailed creating a temp vector inside the routine, that is
potentially changed.
 2008-10-16 23:00:11 +00:00
Harry Moffat
30a6ec91da Added a warning about employing relative paths to find python executable. 2008-10-16 17:00:18 +00:00
Harry Moffat
58f21b664e Fixed some differences between const and non-const parameters. 2008-10-15 23:30:06 +00:00
Harry Moffat
e5f608ce3d Fixed a problem with inappropriate user input causing errors within 
Cantera (id 2157797).

The resolution of this was to error exit when inappropriate input
for Troe parameterization is attempted to be used.
 2008-10-15 19:23:35 +00:00
Harry Moffat
a1c9a3b8ca Added a doxygen comment 2008-10-13 21:13:12 +00:00
Harry Moffat
8860687cd0 Added another C++ interface file for electrolyte thermo 2008-10-13 21:09:14 +00:00
Harry Moffat
c3fb4e4193 Doxygen update: no code changed. 
I tried to upgrade the description of SpeciesThermo and SpeciesThermoInterpType
vs VPSSMgr and PDSS types.
 2008-10-13 21:01:48 +00:00
Harry Moffat
f8d6bd639e test 2008-10-13 19:13:10 +00:00
Harry Moffat
fcb9bcb5d3 Worked on doxygen updates. Focussed on adding LatticePhase. Added 
and refined functionality of that routine at the same time.
 2008-10-08 22:11:08 +00:00
Harry Moffat
0061954b00 doxygen update 
eliminated errors in the doxygen pages.
 2008-09-29 20:03:57 +00:00
Harry Moffat
54988b2b5f Doxygen update -> no real changes. 
Working on doxygen docs and SAND report and validation for
  EQ3 import.
 2008-09-29 16:05:40 +00:00
Harry Moffat
0d846144f0 doxygen update 2008-09-29 16:04:29 +00:00
Harry Moffat
d23fb00c52 Changed the conventions on specifying the element E. 
Now it is optional to specify E in the atomArray. The value is
calculated from the species Charge automatically. E is still in the
element list for the phase.

  Now, you don't have to put E explicitly in the element list for
the phase. It's automatically included if it's needed.
 2008-09-26 23:13:05 +00:00