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
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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.
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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
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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
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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.
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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
Harry Moffat
d649d45866
replaced output file. somehow the debug mode output file replaced the
...
regular mode output file.
2008-10-15 23:41:00 +00:00
Harry Moffat
58f21b664e
Fixed some differences between const and non-const parameters.
2008-10-15 23:30:06 +00:00
Harry Moffat
583fccb2b8
Small change to make sure that a file gets copied.
2008-10-15 22:15:12 +00:00
Harry Moffat
e5f608ce3d
Fixed a problem with inappropriate user input causing errors within
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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
c57463efa4
Rebaselined. The answer changed slightly
2008-10-13 21:14:57 +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
db08069762
Change in the interface
2008-10-13 21:04:21 +00:00
Harry Moffat
824df8750c
Rearranged the order
2008-10-13 21:03:28 +00:00
Harry Moffat
c3fb4e4193
Doxygen update: no code changed.
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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
e20fbf7908
Added files.
2008-10-08 22:11:46 +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
a561e85775
Took out an unnecessary call.
2008-10-08 20:30:29 +00:00
Harry Moffat
0061954b00
doxygen update
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eliminated errors in the doxygen pages.
2008-09-29 20:03:57 +00:00
Harry Moffat
54988b2b5f
Doxygen update -> no real changes.
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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
Harry Moffat
db3c4a592d
Took out the value attribute if there isn't any data.
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This prevented a messy CanteraError throw.
2008-09-26 23:09:46 +00:00
Harry Moffat
274b86da0d
Fixed an xml error in elements.xml
2008-09-26 22:33:46 +00:00
Harry Moffat
a6894efa18
Checked in a full set of element entropies at 298 for elements in their
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standard states, along with a description of the source for the
values. This was done by Carlos Jove-Colon.
The database is needed to convert gibbs free energies of formation
for each species to species chemical potentials.
2008-09-26 20:49:02 +00:00
