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1418 commits

Author SHA1 Message Date
Harry Moffat
e7e02ffc5e Changes to exit() and additions of cstdlib 2008-12-17 17:01:29 +00:00
Harry Moffat
44598112f8 More changes to exit() and added std:: to string in *.h 2008-12-17 16:56:43 +00:00
Harry Moffat
ff6aff01aa Changed old to new style headers. 2008-12-17 16:34:17 +00:00
Harry Moffat
72b38cd0e6 Added a missing include file. 2008-12-16 20:45:04 +00:00
Harry Moffat
70fb26459e Fleshed out the type() and ID() member functions. 
started adding a duplMyselfAsKinetics() capability. This is unfinished.
Doxygen updates
 2008-12-16 20:32:18 +00:00
Harry Moffat
8f92e6da10 Added missing include statements. 2008-12-16 18:11:07 +00:00
Harry Moffat
2ed6501053 Added a missing include file. 2008-12-16 18:07:55 +00:00
Harry Moffat
4eebd8012c Added a missing include file that may have caused a compilation error 
on ubuntu.
 2008-12-16 18:04:36 +00:00
Harry Moffat
f1ab514ee5 Deleted a warning message on solaris 2008-12-16 17:51:42 +00:00
Harry Moffat
f56bce1757 Added more output from activity coefficient calculation in HMWSoln. 
Added a capability to readh in and change the H298f value in each
species. Needed this for analysis.
 2008-12-13 01:59:49 +00:00
Harry Moffat
a838d6dce2 Changed the parameter list to a const on setParameters(). 
Moved remaining definitions from StoichSubstance.h to StoichSubstance.cpp
 2008-12-10 16:42:48 +00:00
Harry Moffat
7524d2fdc0 Added getPureGibbs function. It was missing. 
Transfered most of the definitions to the .cpp file.
In initThermo(), I did a setState_TP() in order to get the
object onto a valid temperature point. -> eliminates some occurances
of nan's.
 2008-12-10 01:51:06 +00:00
Harry Moffat
325ee0765e Fixed the HKFT standard state for neutral aqueous species. 
Fixed a dimensioning error in HMWSoln
 2008-12-10 00:29:55 +00:00
Harry Moffat
a8d7e74936 Added m_Mu_nnn to the formulation. 
Fixed an error in the update of the pitzer coefficients.
 2008-12-07 18:18:49 +00:00
Harry Moffat
39a626b6ce Added complex temperature dependence to Lambda term. 2008-12-06 21:41:03 +00:00
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
dda3f02e71 Started transfering over some of the cropping capabilities from 
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
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