research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions
2079 commits 2 branches 16 tags 37 MiB
Commit graph

1378 commits

Author SHA1 Message Date
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
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
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
55cd65fc93 Internal Upgrades: 
Added routines to calculate the spinodal curves for the water object.
 2008-09-12 21:51:04 +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
7c615c9529 Fixed a umr in the VPSSMgr_Water_HKFT.h module. 2008-09-08 22:04:27 +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
9c114cb4c8 Took out a DEBUG_MODE ifdef where it didn't belong. 2008-09-05 00:54:40 +00:00
Harry Moffat
5c82a4d742 Moved an external variable out of an ifdef block. 2008-09-04 17:03:42 +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
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
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
Harry Moffat
94c066d1a4 Added a density function to the PDSS objects. 
HMWSoln's m_waterSS object is now a PDSS object and not a PDSS_water object.
Added a dummy satPressure() value for PDSS_ConstVol objects of 1.0E-200.
 2008-08-27 15:43:51 +00:00