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
fe9d55fba3
Added a couple of files.
2008-11-13 21:37:13 +00:00
Harry Moffat
dda3f02e71
Started transfering over some of the cropping capabilities from
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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
22ba9fd676
Rebaselined a few problem.s
2008-10-31 15:43:57 +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
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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
04cb94d972
Took out a duplicate line.
2008-10-16 23:32:45 +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
2f97bbf473
Dumbed down the test again
2008-10-16 22:42:19 +00:00
Harry Moffat
8dd47a6ae7
Added a local copy
2008-10-16 17:19:42 +00:00
Harry Moffat
ee7370dc56
made the shell script more generic
2008-10-16 17:18:32 +00:00
Harry Moffat
1049aaa1b3
Added some files to ignore list
2008-10-16 17:17:09 +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
b7ef3dc10e
Relaxed the test so that it would pass on multiple platforms
2008-10-16 15:21:59 +00:00
Harry Moffat
f8461afd5f
Added more cropping for better testing
2008-10-16 14:24:51 +00:00
Harry Moffat
8b80bdff0e
Forgot a file
2008-10-16 01:01:39 +00:00
Harry Moffat
53c4da6ddc
Changed the test so that it is more lenient on multiple platforms.
2008-10-16 01:00:55 +00:00
