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1736 commits

Author SHA1 Message Date
Harry Moffat
68768e56e7 Another iteration to get the QR solve up to speed 2011-04-06 16:26:32 +00:00
Harry Moffat
fa30f63056 Added QR factorization algorithms to Cantera's fortran interface 
within the numerics directory.
 2011-04-06 15:40:04 +00:00
Harry Moffat
3994bb9438 Started an ifdef block for intermediate zeroed phases in kinetics objects. 2011-04-04 23:01:42 +00:00
Harry Moffat
2abd551d71 Took out all using namespace calls from headers. 2011-03-28 21:12:25 +00:00
Harry Moffat
368cdc8167 Took namespaces out of headers 2011-03-28 20:49:24 +00:00
Harry Moffat
566fcdea0c Took out namespaces from headers. 2011-03-28 20:41:51 +00:00
Harry Moffat
d7a00c9126 Took out namespaces from headers. 2011-03-28 20:39:34 +00:00
Harry Moffat
361c8f655b Took out namespaces from headers 2011-03-28 20:29:33 +00:00
Harry Moffat
5de392c0a6 Took out namespaces from headers. 2011-03-28 20:18:37 +00:00
Harry Moffat
905abc99af put in namespace line 2011-03-28 20:09:51 +00:00
Harry Moffat
2d5f8c4a45 took out namespaces from headers 2011-03-28 20:08:31 +00:00
Harry Moffat
0b4c221f14 Added documentation for the class 2011-03-25 18:46:04 +00:00
Harry Moffat
30d59b8c49 Added a new ThermoPhase object. 
This one, PhaseCombo_Interaction, is based on the Margules object.
However, it eliminates the ideal solution mixing term. Therefore,
zero mole fractions are possible. Needed for the thermal battery program.
It may have some semblance of physical meaning or it may not. This 
has yet to be worked out.
 2011-03-24 18:43:36 +00:00
Harry Moffat
f3bec02808 A reworking of the LatticePhase and LatticeSolidPhase classes. 2011-03-11 00:10:50 +00:00
Harry Moffat
f1669ba3e2 Got the dog leg algorithm into a working state, at least on one problem. 2011-02-22 18:50:54 +00:00
Harry Moffat
af4b40d9c3 Fixed the expectedResidLeg() routine. There was an error in there 2011-02-22 00:21:17 +00:00
Harry Moffat
144c6b23bd Another delta on the dogleg implementation of the nonlinear solver. 
Added lapack routines for calculation of condition number and to 
fill out the QR factorization capability.
 2011-02-19 00:08:29 +00:00
Harry Moffat
08716fa3f1 Make sure that phaseIsStable flag is set correctly 2011-02-18 23:04:50 +00:00
Harry Moffat
6dd143640c Incremental progress on dogleg 2011-02-18 20:25:53 +00:00
Harry Moffat
3996c38b3c Changed the residual weights formula 2011-02-16 17:46:28 +00:00
Harry Moffat
80227d3314 More work on dogleg algorithm 2011-02-16 16:40:02 +00:00
Harry Moffat
96880bae26 Worked on trust region calculcations 2011-02-15 17:09:03 +00:00
Harry Moffat
6a902abd24 More work on the dogleg option. Figured out and verified the calculation 
of the steepest direction when there are scaled residuals and
scaled solution variables.
 2011-02-15 02:57:34 +00:00
Harry Moffat
ecc2d271c9 Worked on verifying the steepest descent calculation 2011-02-12 03:36:24 +00:00
Harry Moffat
0c178dbdd8 Prototyping a Dogleg method. 
Added in the calcualtion of the steepest descent and the Cauchy point
 2011-02-10 20:59:53 +00:00
Harry Moffat
3dbe5d658f Fixed an error in the rootsolver 2011-02-02 05:33:29 +00:00
Harry Moffat
8dc95dfbc1 Added accessor functions for phaseStability and phaseExistence() 2011-02-01 19:08:28 +00:00
Harry Moffat
60194831c1 Added a copy constructor and an assignment operator 2011-01-12 20:55:07 +00:00
Harry Moffat
bab66a8b89 Doxygen update 2011-01-12 00:52:01 +00:00
Harry Moffat
f493f8f39a Doxygen update 2011-01-11 17:34:31 +00:00
Harry Moffat
14bf2b1ee2 Started putting these files into the standard form. 
Started eliminating doxygen errors.
 2011-01-10 23:22:19 +00:00
Harry Moffat
f727cd44af Added in a more robust treatment of handling limits 2011-01-05 03:55:13 +00:00
Harry Moffat
a36864543a Got rid of a print statement. 2011-01-04 23:02:07 +00:00
Harry Moffat
b1750d579a Added return variables to a lot of Residual evaluation functions. 
These are now used by the nonlinear solver to bail if the residual
says to bail.
 2011-01-04 22:04:59 +00:00
Harry Moffat
5395e214b8 Fixed a doxygen error. 2010-12-31 23:54:29 +00:00
Harry Moffat
eb35f9e253 Some changes to reduce extra printing 
Some changes due to a bad algorithm - Known - need to fix this.
 2010-12-31 23:20:55 +00:00
Harry Moffat
8c4d47f59c Fixed an error in the phase stability calculation 2010-12-18 18:26:16 +00:00
Harry Moffat
fc7b7e8dc6 Initial attempt at exposing the phase stability routine to the 
outside without actually doing an equilibrium solution.
 2010-12-16 22:44:29 +00:00
Harry Moffat
32816b1fa7 Incremental commit of new ability to determine phase stability 
without actually solving the equilibrium equations.
 2010-12-15 20:20:13 +00:00
Harry Moffat
e10fa97af0 Added the phaseIsStable idea 2010-12-15 02:54:08 +00:00
Harry Moffat
73d8df7f4c Tightend up the tolerances on the nonlinear solvers. 2010-12-15 02:15:27 +00:00
Harry Moffat
d5f44a5e6b ResidJacEval: 
Added in support for returning a failure condition from calcDeltaSolnVariables()


NonLinearSolver:
   Added in support for returning a failure condition from bueler_jac().

   Added in a call to return an editable bounds constraint vector.

DenseMatrix:
   Added in comments about error handling from LAPACK routines.


mdp_allo:
   Added in a new routine, mdp_zero_int_1

thermo.h
electrolyteThermo.h
   Started to add in ifdef blocks.  These are not handled correctly currently.
 2010-12-07 18:05:25 +00:00
Harry Moffat
44e03fcf79 Basic upgrade to the DenseMatrix Class. 
We've added a capability to change the handling of singular matrix
    conditions.
     Options exist to either throw an exception or return an error code.
     Options exist to print out a warning or to not print out anything.
 2010-11-30 15:33:50 +00:00
Harry Moffat
2e50b8a929 Fixed an error. The m_speciesData XML tree wasn't being created. 
I created one in the constructor.
 2010-11-18 03:09:45 +00:00
Harry Moffat
ff3ebb25c2 Merge of the main branch into the LiquidTransportDevelop branch. 2010-11-12 21:37:41 +00:00
Harry Moffat
4eb6e622be Fixed a compiler error on the THREAD_SAFE ifdef 2010-11-12 18:08:51 +00:00
Harry Moffat
56ad9ca9e8 Fixed a compile error in the THREAD_SAFE capability 2010-11-12 18:02:21 +00:00
Harry Moffat
58baed0f2e Fixed issue 17 
There was an obvious error in the THREAD_SAFE_CANTERA compile.
 2010-11-11 00:19:59 +00:00
Harry Moffat
4942cf30aa Fixed issue #17. 
There was an obvious error in the THREAD_SAFE_CANTERA ifdef block compile.
 2010-11-11 00:17:45 +00:00
Harry Moffat
54e1280e08 Added hooks in for filters for New step directions and for 
new solutions.
 2010-11-10 05:01:22 +00:00