Commit graph

930 commits

Author SHA1 Message Date
Harry Moffat
07c11a7bab Added the SunWS_cache directory. 2006-03-03 18:17:32 +00:00
Harry Moffat
a01ddcedcc This is the start of trying to handle 32 bit vs. 64 bit compilation
on select platforms. For example, on linux you can compile 32 bit
and 64 bit if the os and hardware can handle 64 bits. In many cases
you want to stick to 32 bit compilations. One reason is that
python may only be set up for 32 bit add-on modules.
   e.g see the SIZEOF_VOID_P defn in pyconfig.h

So, I added BITCOMPILE BITHARDWARE, and BITCHANGE variables
I also added the variable ldemulationarg, because it's needed in
one case for 32 bit compilations on 64 bit linux boxes.

Later I will add the default compiler flags that make this 32 bit
compilation work. Now they are brought in through a prep script.
2006-03-03 18:03:22 +00:00
Harry Moffat
d2bdb5c9a6 Replaced the file dgbefa.f with dgbfa.f. The later is used in other
math routines.
2006-03-03 16:44:41 +00:00
Harry Moffat
97185bbf0e EXTRA_LINK can now come in with a default value. Am using this for
the 32 bit compile on a 64 bit linux operating system.
2006-03-03 16:42:09 +00:00
Harry Moffat
5f91bf7293 Rebaselined the problem.
The number of points changed from 104 to 105 points. However, the
solution stayed just about the same.
2006-03-03 16:37:39 +00:00
Harry Moffat
b011f4546c Added files to the ignore list. 2006-03-03 15:33:56 +00:00
Harry Moffat
6e02cbd8e3 Fixed this test so that it can work in the srcdirtree environment. 2006-03-03 15:29:44 +00:00
Harry Moffat
bd47fc101c Rebaselined the kin1 problem after taking a close look at the
results. At one time plane, a couple of the radicals concentrations
changed at the ~5.0E-3 level. This seems to be a nontrivial change,
however, I this we should let it pass.
I sense this problem could be made more stable if the nonlinear
convergence requirements were made a lot stricter, while maintaining
the same time step truncation error tolerances.
2006-03-03 15:27:14 +00:00
Harry Moffat
2830dea490 updated the test to ensure that it works from the srcdirtree. 2006-03-03 15:21:25 +00:00
Harry Moffat
6bf3be84c3 Fixed the program so that it can be run from srcdirtree and install tree 2006-03-03 14:43:34 +00:00
Harry Moffat
c876f55003 Fixed a warning message about getting to the end of a
int function without a return.
2006-02-24 23:24:50 +00:00
Harry Moffat
1cd614efc6 Fixed a warning message about no return from a double function. 2006-02-24 23:22:14 +00:00
Dave Goodwin
55e98c86f5 added size attribute to species class 2005-12-19 06:10:17 +00:00
Dave Goodwin
9a67ae84c4 added statements to getEquilibriumConstants to force a T update on the next call. Array m_rkcn was being left containing incorrect data. Problem is now fixed. 2005-12-15 17:07:06 +00:00
Dave Goodwin
33fbbf0b93 removed critical and saturation properties from ThermoPhase 2005-12-09 17:49:33 +00:00
Dave Goodwin
3c3f7d47ec *** empty log message *** 2005-12-07 10:21:18 +00:00
Dave Goodwin
7d1cb660fe initial import 2005-12-07 03:34:15 +00:00
Dave Goodwin
87961902de fixed sundials test 2005-12-06 19:23:32 +00:00
Dave Goodwin
70d277c86e minor changes 2005-12-05 18:36:27 +00:00
Dave Goodwin
e2d8ec95f5 *** empty log message *** 2005-12-05 14:05:03 +00:00
Dave Goodwin
d90c9efe6b *** empty log message *** 2005-11-28 00:28:56 +00:00
Dave Goodwin
623dba2b67 misc minor fixes 2005-11-26 16:08:40 +00:00
Dave Goodwin
bcfc876a0a fixed error in restoreState 2005-11-23 01:19:52 +00:00
Dave Goodwin
2a963debde *** empty log message *** 2005-11-22 18:50:19 +00:00
Dave Goodwin
08fa7e3d02 changed some variable names to eliminate leading ddouble (and some single) underscores 2005-11-22 17:59:04 +00:00
Dave Goodwin
94bc93b6e6 added check in set_xy for density == Undef but T != Undef. Failure to check for this condition had resulted in convergence to the wrong root for Hydrogen. 2005-11-18 08:21:45 +00:00
Harry Moffat
5a9ad810eb Added a few more files to handle liquid electrochemistry thermo. 2005-11-14 18:49:56 +00:00
Harry Moffat
bcd9750364 Added two sets of functions
One, InitThermoFromXML() and InitThermoFromFile() initializes
ThermoPhase objects from XML data trees.
 The second set, which is incomplete, works to create a duplication
capability for ThermoPhase objects, using the function,
duplMyselfAsThermoPhase().
2005-11-14 18:47:27 +00:00
Harry Moffat
747717bf86 Addec copy constructor and assignment operator. 2005-11-14 18:41:33 +00:00
Dave Goodwin
318b639211 removed some diagnostic output 2005-11-13 11:15:26 +00:00
Dave Goodwin
4ed7e64194 *** empty log message *** 2005-11-10 20:48:27 +00:00
Dave Goodwin
6547372987 support for sensitivity analysis 2005-11-10 15:06:33 +00:00
Dave Goodwin
ed770b98c8 *** empty log message *** 2005-11-10 15:02:30 +00:00
Dave Goodwin
12712e54ae initial import 2005-11-10 15:02:07 +00:00
Dave Goodwin
4aa20002f4 corrected bug that caused problems if this SpeciesThermo manager was used in conjunction with another one (e.g. NASA). 2005-10-31 16:29:49 +00:00
Harry Moffat
b366e7122b Eliminated 2 unused variables. 2005-10-31 16:06:45 +00:00
Dave Goodwin
55d2cc2346 initial import 2005-10-29 04:22:11 +00:00
Harry Moffat
19a1824d08 Added a virtual destructor for SpeciesThermoInterpType.h. Without it,
there is a memory leak.
2005-10-28 23:16:25 +00:00
Harry Moffat
e050c6fc10 Forgot the member function getCp_R_ref() in the previous commit.
This commit adds that function.
2005-10-24 22:13:52 +00:00
Harry Moffat
77bbce6f39 Added the new file. 2005-10-24 21:57:09 +00:00
Harry Moffat
f42594d9d9 Added an example of SingleSpeciesTP, called StoichSubstanceSSTP, which
does the same thing as the StoichSubstance in the previous directory.
Put more functionality in the SingleSpeciesTP level; it now evaluates
the reference polynomials.
2005-10-24 21:52:23 +00:00
Harry Moffat
d0a499d70e Moved the getStandardChemPotentials() routine to the standard state
functions member group.
2005-10-24 21:38:14 +00:00
Harry Moffat
218f2f43b1 Added a thermo.h file to the cxx directory. This file is analogous
to the transport.h file.
2005-10-24 18:03:12 +00:00
Harry Moffat
60eb2c2968 Moved the getActivities and getActivityCoefficients() functions
to the activities member group.
2005-10-24 17:03:13 +00:00
Dave Goodwin
a81572e920 initial import 2005-10-24 16:41:24 +00:00
Harry Moffat
046dc24775 Added the copy constructor and assignment operator. 2005-10-24 15:39:22 +00:00
Harry Moffat
2fe5f76650 Generalization of the getStick() routine, to include the
case where you have bulk reactants as well as surface reactants
and a single gas phase reactant.
2005-10-22 00:53:22 +00:00
Harry Moffat
df149f7f6c Added cvs information to the file. 2005-10-22 00:35:47 +00:00
Harry Moffat
4354869230 Missed a .h file in the last commit. 2005-10-22 00:29:02 +00:00
Harry Moffat
5de3c69245 General commit for a reworking of the Species reference state thermo
calculation. This is a reclarification of the reference state thermo
calculations for individual species, and an expansion to handle
liquid phase thermo needs.

There is now a virtual base class for the calculation of reference state
thermo functions for  individual species. It is called
SpeciesThermoInterpType.

There is also a class which allows for a complete general
calculation of the reference state species thermo for a phase,
GeneralSpeciesThermo.

Some of this new functionality may be relegated to ifdef blocks
in the future to limit the amount of code for users who don't
need the new functionality.
2005-10-22 00:18:16 +00:00