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Author SHA1 Message Date
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
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
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 
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. 
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 
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
Harry Moffat
db3c4a592d Took out the value attribute if there isn't any data. 
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 
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
Harry Moffat
b739568620 This was left out of previous commits 
Broke getStringArray into 2
added strSItoDbl which converts a string with units into a double value
 2008-09-26 20:24:40 +00:00
Harry Moffat
595630e399 Added the entropy of the stable state of each element at 298 and 1 bar, 
as another entry in the file elements.xml.  Took this information out of
PDSS_HKFT.cpp, where it was inappropriately cached.

This information is needed for conversion of Gibbs free energies of formations
for speices and the NIST chemical potential formulation where the DelH_f is set to zero.
The Gibbs free energies of formation is the fundamental way EQ3 specifies the
reference state chemical potential of a species.
 2008-09-25 19:42:05 +00:00
Harry Moffat
c884917c95 Bug fixes for liquid electrolyte thermo capability. 
thermo XML node now takes a couple of extra XML nodes that can specify
explicitly which standardStateManager and which variblePressureStandardState
manager to use.

These are :
  <standardStateManager model="provide_specific_model_here">


and
  <variablePressureStandardStateManager model="provide_specific_model_here">

Previously, these were being determined implicitly by querying the
input deck. However, it seems a no brainer to put the capability for
putting explicit instructions in.
 2008-09-23 15:57:52 +00:00
Harry Moffat
4dcb746101 Small changes to cover the situation where there isn't an 
activity coefficient XML section.
 2008-09-17 20:05:46 +00:00
Harry Moffat
86b9899e74 More carriage return issues. Strip now uses the ISO C isspace() routine. 2008-09-17 20:03:31 +00:00
Harry Moffat
7a4e9ee4e3 Fixed an error in getStringArray that caused files with white space 
characters other than ' \n\t' (e.g., a carriage return) to fail to
be read properly. This single issue may be cause of multiple problems
with running Cantera on pc's.
 2008-09-17 19:52:34 +00:00
Harry Moffat
5c73809c25 More checks against user input errors in the XML file. 2008-09-16 21:22:17 +00:00
Harry Moffat
33c8065a7c Misc changes due to porting to solaris 10. Caught a few inconsistencies 
in inherited functions
 2008-09-16 16:33:16 +00:00
Harry Moffat
4d18ce8427 solaris compiler warnings 2008-09-16 14:38:13 +00:00
Harry Moffat
33d2ebc2a6 Took out srcdirtree ifdef 2008-09-15 20:23:33 +00:00
Harry Moffat
1d7677f590 bug fix go VPSSMgr. 
Added a SpeciesThermoInterpType that refers to a PDSS type to
calculate its reference state thermo.
 2008-09-15 19:29:15 +00:00
Harry Moffat
da138bf52d Removed a file that shouldn't have been in the repository. 2008-09-15 19:06:47 +00:00