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76 commits

Author SHA1 Message Date
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
Harry Moffat
61a3d2b2c4 Variable name changing. no change in algorithm 2008-05-18 15:37:20 +00:00
Harry Moffat
7a99ca115f Name changes on variables, only 2008-05-17 23:52:13 +00:00
Harry Moffat
431eb16260 Variable name changing only 2008-05-16 22:00:16 +00:00
Harry Moffat
c76d8b7504 Changed names of variables. 2008-05-16 21:18:29 +00:00
Harry Moffat
7b4b970253 Name changes only 2008-05-16 15:25:08 +00:00
Harry Moffat
66a341d868 Variable name changes involving activity coefficients 
Some changes from m_actCoefSpecies_new to m_actCoeffSpecies_old
 2008-05-14 20:03:57 +00:00
Harry Moffat
f741f96b3c More variable and documentation checks. 
Added the VCS_STATECALC_ defines. Will try to clean up the evaluation
of phase properties using this concept.
 2008-05-14 16:50:34 +00:00
Harry Moffat
6f07cb109e variable name changes 2008-05-13 17:15:49 +00:00
Harry Moffat
984c221c21 documentation update 2008-05-12 20:03:37 +00:00
Harry Moffat
9fcced29d0 Changed names of some variables. 2008-05-12 19:37:01 +00:00
Harry Moffat
03a1f8dca2 variable name changes and documentation update 2008-05-09 19:57:09 +00:00
Harry Moffat
64cc610513 Changed names of variables 
Added and updated documentation
 2008-05-07 17:05:11 +00:00
Harry Moffat
dd4151b6b0 Compile errors found on the sun 2008-05-06 17:12:23 +00:00
Harry Moffat
9da8402543 Changed the interface to allow values of 0, 1, and -1 for 
estimateEquil.
  0 don't estimate
  1 estimate only if element abundances aren't satisfied
 -1 always estimate.
 2008-05-06 16:53:37 +00:00
Harry Moffat
7b4e4ec1c4 Simplify treatment of units within the equilibrium solver 
-> always assumes numbers are in kmol
  -> always assumes pressures are in pascal
  -> always assumes volumes are in m**3
 2008-04-28 16:08:35 +00:00