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91 commits

Author SHA1 Message Date
Harry Moffat
d560ccd175 Working towards fixing an algorithm bug. 2009-04-17 00:40:48 +00:00
Harry Moffat
f7fd936d99 fixed an algorithm issue that was causing differences between optimized 
and debug versions of the code.

 we try to avoid the logic:   a = b
                                    if (a > b) { do this }
                                    else       { do something else }
 because roundoff error makes a difference in the inequality evaluation)
 2009-03-25 16:05:11 +00:00
Harry Moffat
f4e32dee2a got rid of flagged uninitialzed variables warnings. 2009-03-13 21:22:12 +00:00
Harry Moffat
69840fd235 Several fixes due to Solaris port 2009-02-05 17:10:03 +00:00
Harry Moffat
a1f3936c42 Fixed an error that I still can't believe compiled. 2009-02-05 00:24:42 +00:00
Harry Moffat
ef278fc885 Significant Update to the Equilibrium Solver 
Added a capability to solve for the mathematical condition for the
birth of a multispecies phase. Added the logic into the algorithm.
 2009-01-22 22:27:07 +00:00
Harry Moffat
ff6aff01aa Changed old to new style headers. 2008-12-17 16:34:17 +00:00
Harry Moffat
f5f1e17d2d Fixed an uninitialized variable. 2008-12-04 17:58:43 +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
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
d2358f1818 On the road to a better scheme for handling the deletion of 
multispecies phases.
 2008-08-18 23:17:18 +00:00
Harry Moffat
e72d7a7cf6 Working towards a more robust treatment of phase stability. 2008-08-17 21:19:04 +00:00
Harry Moffat
6f985cdc78 vcs_VolPhase update: Made more members private 2008-08-07 23:40:52 +00:00
Harry Moffat
a441bbf272 Put in a scale factor for mole number within the nondimensionalization 
routines. Now, the code can solve equilibrium problems for virtually
any range of total mole numbers.
 2008-07-29 16:23:29 +00:00
Harry Moffat
e91bdbe60d Bug fixes related to deleting multispecies phases. 2008-07-25 20:12:05 +00:00
Harry Moffat
f494e6ee78 vcs_Volphase update: eliminating more members and simplifying. 2008-07-03 23:24:04 +00:00
Harry Moffat
2fe5039614 vcs_volPhase update: Made more members private. 2008-06-27 16:33:49 +00:00
Harry Moffat
62133ce1b4 vcs_VolPhase update: Made more members private 2008-06-26 17:51:11 +00:00
Harry Moffat
406df131ff Started relying on flags to update vcs_VolPhase objects. 
Eliminated chaff from program.
 2008-06-25 21:59:27 +00:00
Harry Moffat
ba49020585 vcs_VolPhase: incremental update to make more member data private. 2008-06-23 23:40:20 +00:00
Harry Moffat
ac0aa34b32 Took the line search algorithm out , and put it into an ifdef block. 
It's not needed.
 2008-06-18 22:23:05 +00:00
Harry Moffat
7a76bf5444 Incremental update to get vcs_volPhase to use setState and stateCalc 
concepts.
 2008-06-17 15:45:36 +00:00
Harry Moffat
0bd6ae596d Added stateCalc to some vcs_VolPhase functions. This is work in progress. 
deltaGrxn() is now always based on irxn index.
 2008-06-16 16:25:01 +00:00
Harry Moffat
045b4110e8 vcs_VolPhase updates to enable a more efficient StateCalc capability: 
incremental update that passes test suite.

task id# 1992186
 2008-06-12 20:45:20 +00:00
Harry Moffat
53fa07bbdc Another iteration with vcs_VolPhase: getting it to use private data, 
setState concept and StateCalc concepts.
 2008-06-12 16:00:36 +00:00
Harry Moffat
451520d238 Started to reorganize vcs_VolPhase to be more efficient. 2008-06-11 17:14:33 +00:00
Harry Moffat
6ae0644756 Cleaned up minor_alt_calc() 2008-06-05 20:21:09 +00:00
Harry Moffat
4ec3b6bf62 Changed the algorithm within minor_alt_calc() to be more aggressive 2008-06-05 15:47:13 +00:00
Harry Moffat
5b3e1c0dee Tweaked the minor_alt_calc() to make the program more efficient. 2008-06-04 19:55:34 +00:00
Harry Moffat
bc17096919 changed the interface for vcs_dfe() and cleaned up stateCalc work 2008-06-04 16:58:56 +00:00
Harry Moffat
1c6001af01 Took out m_feSpecies_curr. It was confusing and violated stateCalc 
concept.
 2008-06-03 21:35:53 +00:00
Harry Moffat
f14cf81569 Incremental update installing stateCalc concept 2008-06-03 16:15:24 +00:00
Harry Moffat
2ddf9a409f Worked on making sure that vcs_deltag() adhered to the STATECALC concept. 2008-06-02 23:24:32 +00:00
Harry Moffat
beadead8b6 Eliminated a special case where a single species phase is zeroed out 
in a special way that doesn't follow the usual pattern. Trying to
get rid of special case handling.
 2008-05-30 17:22:44 +00:00
Harry Moffat
8126059aab Fixed a problem with requesting basopt too much when there are 
interfacial voltages.
 2008-05-29 19:04:57 +00:00
Harry Moffat
f90580815f Fixed an error with the calculation of the total gibbs free energy 
and the damping algorithm when there are unknowns representing
interface voltages at electrodes.
 2008-05-29 16:22:15 +00:00
Harry Moffat
460225e589 Started to revamp vcs_deltag() with state variable 2008-05-29 00:16:39 +00:00
Harry Moffat
aea7acd086 documentation update 2008-05-26 15:26:18 +00:00
Harry Moffat
af1828a83c documentation update only. 2008-05-22 18:45:40 +00:00
Harry Moffat
7dae72e17a Documentation changes only 2008-05-20 22:15:24 +00:00
Harry Moffat
c802622c91 Just a documentation and formatting update 2008-05-20 18:56:54 +00:00
Harry Moffat
884d2fc084 Changed major-minor flags after a species is born. 2008-05-19 23:10:04 +00:00
Harry Moffat
56245f6094 eliminated commented out code 2008-05-19 21:23:59 +00:00
Harry Moffat
6065f17b45 Modified the algorithm to produce less minor-major species swaps. 2008-05-19 21:21:40 +00:00
Harry Moffat
f344c89131 vcs_species_type() cleaned up. algorithm was tweaked. 2008-05-18 18:49:56 +00:00