Ray Speth
4e2a48c4e5
Fixed erroneous inequality comparisons between size_t and 0
2012-01-20 23:13:17 +00:00
Ray Speth
afdf3fb2d1
Removed some empty comment lines
2012-01-19 20:30:04 +00:00
Ray Speth
1ff7c23860
Fixed signed/unsigned equality comparisons
2012-01-17 23:58:48 +00:00
Ray Speth
de7d58805e
Removed unused variables identified by compiler warnings
2012-01-17 23:58:38 +00:00
Ray Speth
d4b4cec673
Fixed signed/unsigned comparison warnings in VCS Equilibrium solver
2012-01-17 04:13:11 +00:00
Ray Speth
bc9ec48516
Fixing compiler warnings, part 5
2012-01-17 04:11:51 +00:00
Ray Speth
f2bf17e1b7
Fixed some problems with the tests caused by the int to size_t conversion
2012-01-17 04:11:40 +00:00
Ray Speth
9470103bb2
Fixing compiler warnings, part 4
2012-01-17 04:11:20 +00:00
Ray Speth
453576f0ad
Removed MSVC-specific compiler warning suppression
2012-01-17 04:09:18 +00:00
Ray Speth
9e1fdfe39a
Eliminated CVS keyword cruft
2012-01-09 17:32:01 +00:00
Harry Moffat
9c6080e3c9
Turned on keyword substitution in the cpp files.
2009-12-09 17:50:27 +00:00
Harry Moffat
70647c85ed
Initial Import
2009-07-27 23:17:19 +00:00
Harry Moffat
a5103167dd
Algorithm improvements in the equilibrium solver.
2009-04-18 00:42:47 +00:00
Harry Moffat
973d12f864
Working towards fixing an algorithm bug
2009-04-17 01:08:44 +00:00
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
