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1750 commits

Author SHA1 Message Date
Harry Moffat
12a7f447fc Added a missing #endif 2011-12-21 22:47:50 +00:00
Harry Moffat
81d315e562 Start of a new Tortuosity treatment -> taking it into Cantera 
in a formal way.
 2011-12-14 16:03:27 +00:00
Harry Moffat
f59c07606a Added diffusion velocity returns to SimpleTransport. 
Worked on documentation.
 2011-12-03 03:32:18 +00:00
Harry Moffat
cc0b37123e Started to work on documentation. 2011-12-02 02:31:54 +00:00
Harry Moffat
8742d6addb Added MolarityIonicVPSS to the ThermoFactory 2011-11-09 18:39:51 +00:00
Harry Moffat
973d1ad926 Fixed a Makefile error 2011-11-07 21:51:51 +00:00
Harry Moffat
0d0e481e2f Added comments. 2011-11-03 20:03:23 +00:00
Harry Moffat
5f01cc30bb Worked on MolarityIonicVPSSTP, filling it in a little bit. 
Changed GibbsExcessVPSSTP so that getLnActivityCoefficient() is central.
The straight activity coefficients may not be representable within
machine limits.
 2011-11-01 21:09:58 +00:00
Harry Moffat
5d1e55596d Added the RedlichKisterVPSSTP thermo model to the system. 
Fixed an error in MultiPhase that Carlos found.
 2011-10-31 22:05:07 +00:00
Harry Moffat
2560431f07 Added a printTime option to writeStats() to turn off time printing 
in output files.

Started moving blocks around in configure.in, and fixed an error
that corrupted FLIBS.
 2011-10-25 16:02:05 +00:00
Harry Moffat
b80d34b66e Fixed a memory leak. 
The gastran object is now officially owned by the dusty gas tran
object.
 2011-10-20 17:14:57 +00:00
Harry Moffat
b9c9f81761 Made the BandMatrix class and SquareMatrix inherit from a common 
parent so that they can be used interchangeably in other software.

Removed PsuedBinaryVPSSTP in favor of MolarityIonicVPSSTP
 2011-10-19 20:45:06 +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
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
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
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