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Author SHA1 Message Date
Harry Moffat
8efa87d791 Added namespace to get it to compile 2011-10-19 17:11:21 +00:00
Harry Moffat
5b06c6b289 Added namespaces so that it would compile. 2011-10-19 17:05:45 +00:00
Harry Moffat
a292978c08 Added apps/lib apps/include and apps/bin to the install directory 
structure
 2011-10-19 15:40:13 +00:00
Harry Moffat
e8d6649c7b Doxygen updates 
-> Also moved implementation functions for BandMatrix into the cpp file
 2011-10-13 21:16:06 +00:00
Harry Moffat
6cf9c46630 Worked on lvl 4 printouts 2011-10-10 16:51:52 +00:00
Harry Moffat
7d63cd24d4 Fixed the trust region calculation 2011-10-08 01:02:29 +00:00
Harry Moffat
a510731dca Fixed a column scaling error for the dogleg method 2011-10-05 17:30:08 +00:00
Harry Moffat
6a3c7eabd4 Added a getMoleFraction to GibbsExcess at the start of the 
calculation. Want the mole fraction to be synched at all times.
 2011-10-04 23:33:58 +00:00
Harry Moffat
788697405f Added documentation 2011-10-04 23:32:13 +00:00
Harry Moffat
9197a283b6 Stable intermediate step. Working on a new test problem where 
the Newton direction is fouled up by a large condition number.
 2011-10-04 21:48:11 +00:00
Harry Moffat
9af9a3e702 Made the double dogleg capability operational. It can now be used by users reliably. 2011-09-29 23:11:12 +00:00
Harry Moffat
d153aa8c0a Fixed an error in the specification of a list length. 2011-09-23 21:20:09 +00:00
Harry Moffat
d251da7a84 Revamped the rootfinder algorithm. 
Behavior is substantially different.
A summary table is now written out at the end of the solve for
some print levels.
 2011-09-23 20:31:17 +00:00
Harry Moffat
445adce8fc Doxygen changes 2011-09-21 16:40:51 +00:00
Harry Moffat
7bb60ff596 Doxygen changes. 2011-09-21 16:36:49 +00:00
Harry Moffat
fd1e408f25 Doxygen change 
Changed a function to be const
 2011-09-21 16:18:26 +00:00
Harry Moffat
436bed3868 Added doxygen fixes 2011-09-21 01:03:45 +00:00
Harry Moffat
626660102c Added a manual check for the satisfaction of Reaction Matrix's 
ability to conserve elements.
 2011-09-20 23:41:17 +00:00
Harry Moffat
49ad882efc Added derivatives of molar volume wrt T and P to the main interface. 2011-09-20 23:32:53 +00:00
Harry Moffat
cf730962a6 Protected against sundials not being compiled in 2011-09-13 23:32:29 +00:00
Harry Moffat
c58697dbd3 Replaced mlequ with gaussj full pivoting in a few spots. 
There were no changes above numerical roundoff in the test suite.
 2011-09-13 18:32:08 +00:00
Harry Moffat
b1b6dd945c Fixed some pivoting issues in mlequ. I've encountered a stoich matrix that 
causes this routine to signal a singular matrix when it isn't.
This iteration uses a row swapping algorithm to get rid of the problem.
Next, I'll add a gauss-jordon (with full pivoting) algorithm on top
of the row swapping algorithm.
 2011-09-13 17:49:33 +00:00
Harry Moffat
d2272b3707 Initialization for trust regions firmed up. 
Same results for the second time into the function as the first.
 2011-09-12 15:59:52 +00:00
Harry Moffat
492a814e9d Fixed an error in mdp_init_ functions 2011-09-12 15:26:28 +00:00
Harry Moffat
93d5d43a19 More cleanup 2011-09-09 21:32:50 +00:00
Harry Moffat
4d2e6b65bb Updates to the internals, trying to simplify 2011-09-09 19:16:36 +00:00
Harry Moffat
2703130a7a Started working on the documentation and cleanup of the dogleg method. 
Now possible to run the algorithm without the DEBUG_DOGLEG block on.
 2011-09-08 02:07:02 +00:00
John Hewson
8de54e200d There was a disagreement between the name of 
getElectricConduct between the base and LiquidTransport 
class.  Since the LiquidTransport class uses it, 
the base is now compatible with it.
 2011-09-03 01:00:25 +00:00
Harry Moffat
6fca9189da Added back conditional printing 2011-08-30 15:56:00 +00:00
John Hewson
58a0f42ef0 Added "export WITH_REAL_GASSES" and set default to 'y' 2011-08-24 18:50:45 +00:00
Harry Moffat
36a56093d1 Buf fixes for handling boundaries. 2011-08-15 03:57:40 +00:00
Harry Moffat
d617f43013 Added a capability to turn off writing separate log files 2011-08-15 00:54:18 +00:00
Harry Moffat
efd58ec5b7 Tweaked the algorithm in several ways. The amount of unusual behavior 
should be reduced.
 2011-08-15 00:45:16 +00:00
Harry Moffat
db3f16b6c7 Made a few member functions in MixtureFugacityTP public 
fixed an error in IonsFromNeutralVPSSTP. a member function used by the equilibrium sovler
was missing.
 2011-08-10 01:37:12 +00:00
Harry Moffat
d660415067 Rebaselined. 2011-08-01 22:07:28 +00:00
Harry Moffat
78eb7b4127 More integration of IDA into Cantera. 
added cj parameter to some existing routines.
  Added correct delta_t to the parameter list of  ResidJacEval object
 2011-08-01 15:26:20 +00:00
Harry Moffat
2f97180753 Fixed an error in the IDA_Solver class. 
Added an analytical jacobian capability to IDA_Solver.
Added column pointers as a member to DenseMatrix
 2011-07-31 23:44:45 +00:00
Harry Moffat
82e194a2b0 Added column pointers as a member to this object. This is 
needed for linking in sundance more closely.
 2011-07-31 18:58:19 +00:00
Harry Moffat
d2f885acd5 added the ida solver 2011-07-30 03:17:00 +00:00
Harry Moffat
2082b57699 Worked on getting the IDA_Solver interface operable. Previously, 
it hadn't been. It now works on one test problem.
 2011-07-30 03:08:10 +00:00
Harry Moffat
9d46965e7d Added a print_lvl check to an output statement. 2011-07-25 14:44:41 +00:00
Harry Moffat
f7d87724ae Changed the definition of the reference state of pure fluids. 
The reference state for pure fluids is defined as an ideal gas at the
current temperature of the fluid at the reference pressure.
It was defined as the real fluid properties at the current temperature
and the reference pressure. However, this definition doesn't allow
for the easy calculation of fugacities. 

Added some documentation, also, concerning the standard state
definition.
 2011-07-23 19:39:08 +00:00
Harry Moffat
ff7e66e5a3 This update adds in a Multicomponent Real Gas capability to Cantera. 
The Object is called RedlichKwongMFTP, and it implements a multicomponent real gas approximation.
Most of the functionality has been verified against sample problems involving the CO2-H2O system.
 2011-07-23 00:30:35 +00:00
John Hewson
1982d0c928 Changed return flags for errors to be unique to each return condition. 
Hopefully this will help track down convergence problems.
 2011-07-15 23:27:45 +00:00
Harry Moffat
68ed8ad548 Guarded against a divide by zero that occurred when the cauchy step 
size and residual were exactly zero.
 2011-05-30 22:19:39 +00:00
Harry Moffat
4d245501cf Update on the NonlinearSolver: 
Update to :calcSolnToResNormVector() to align it with documentation.
 2011-05-30 17:57:53 +00:00
Harry Moffat
8710440a1f Another incremental update 
- decideStep() has been documented and checked out
 2011-05-28 02:51:49 +00:00
Harry Moffat
425085627b Incremental work. Fixed one error in an output variable. 2011-05-28 00:18:33 +00:00
Harry Moffat
6eccfa16ed Worked on getting the Affine solve capability working. 
This is now working, so that we can switch to a Hessian with junk on the
diagonal when there is a condition number problem.
 2011-05-17 00:45:08 +00:00
Harry Moffat
e110f91a12 Added hooks for cholesky factorization 2011-05-02 16:13:59 +00:00