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Author SHA1 Message Date
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
Harry Moffat
55cd65fc93 Internal Upgrades: 
Added routines to calculate the spinodal curves for the water object.
 2008-09-12 21:51:04 +00:00
Dave Goodwin
71bcae74dd *** empty log message *** 2008-09-11 18:55:07 +00:00
Harry Moffat
e4668088b1 Changes to the interface 2008-09-10 15:13:23 +00:00
Harry Moffat
45e5388e5b Took out the property set States for most property evalulation calls. 
This conforms to Cantera's look and feel.
 2008-09-10 15:12:28 +00:00
Harry Moffat
bea1952ee3 Made a rule to add csvdiff to the bin directory of the install 2008-09-08 23:56:40 +00:00
Harry Moffat
7c615c9529 Fixed a umr in the VPSSMgr_Water_HKFT.h module. 2008-09-08 22:04:27 +00:00
Harry Moffat
10a5a98d31 Added comments about EXE_EXT 2008-09-08 19:19:49 +00:00
Harry Moffat
ac2c285479 Added an AssertThrowMsg at a point which is frequently reached when 
the object hasn't been properly inialized.
 2008-09-05 23:53:47 +00:00
Harry Moffat
ea21c1590b Added separate DEBUG_MODE and regular output files. 2008-09-05 00:57:02 +00:00
Harry Moffat
e7394cd667 Added a runtest.in file in atest directory. 2008-09-05 00:56:04 +00:00
Harry Moffat
9c114cb4c8 Took out a DEBUG_MODE ifdef where it didn't belong. 2008-09-05 00:54:40 +00:00
Harry Moffat
b652f2fc4a reblessed a file that got inadvertently changed. 2008-09-05 00:15:13 +00:00
Harry Moffat
97f1d00059 rebaselined -> insignificant changes. 2008-09-04 23:48:41 +00:00
Harry Moffat
5c82a4d742 Moved an external variable out of an ifdef block. 2008-09-04 17:03:42 +00:00
Harry Moffat
a4e8f2f972 Changed the interface for these test problems. 2008-09-04 16:49:30 +00:00
Harry Moffat
43ec6ff871 Fixed errors in the startups of PDSS_Water and WaterSSTP that had 
recently crept in.

Started getting rid of property evalulations that also set the state.
This is not consistent with the rest of Cantera.
 2008-09-04 16:08:56 +00:00
Harry Moffat
8fd2fe4ada Small changes due to changes in water object 2008-09-03 22:41:08 +00:00
Harry Moffat
71393768bf Replaced coeffThermExp() with an analytical derivative. 2008-09-03 22:40:14 +00:00
Harry Moffat
0f57869240 Changed a setState function to a setState_TR function for consistency 
with the rest of Cantera

Added an analytical derivative for dpdT for the water object.

Started adding states for the water object that refer to unstable conditions
within the spinodal curve.
 2008-09-03 20:29:29 +00:00
Harry Moffat
ebe950fc4c Changed the test problems due to isothermal compressibility changes. 2008-09-02 17:24:20 +00:00
Harry Moffat
5fc2c72c39 Made the isothermal compressibility function a real derivative function 
instead of a numerical derivative.
 2008-09-02 17:23:40 +00:00
Harry Moffat
23cb714cc1 Bug fixes for calculating the standard state volume of 
HKFT standard states.
 2008-08-30 00:56:56 +00:00
Harry Moffat
0fb7da6c05 Fixed an error in calculating V0 2008-08-29 16:00:34 +00:00
Harry Moffat
9a07381972 Fixed an error in the calculation of H_0 and S_0. 2008-08-28 15:30:22 +00:00
Harry Moffat
ceb0d1fccc Fixed an error with the calculate of standard state quantities other 
than the Gibbs free energy.
 2008-08-27 17:07:25 +00:00