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Author SHA1 Message Date
Harry Moffat
962bc69253 Added HMWSoln. It's sufficiently far along. 2007-06-18 16:13:28 +00:00
Harry Moffat
c12e390f02 Doxygen Update 
-> Worked on the header
 2007-06-18 16:12:41 +00:00
Harry Moffat
faa637d25a Doxygen update - 
Update of Header files
 2007-06-17 20:56:46 +00:00
Harry Moffat
a76f99bbbc Fixed a divide by zero in the function checkRxnElementBalance() 2007-06-15 23:08:57 +00:00
Harry Moffat
d80ff022a4 Doxygen Update 
-> added more formulas to the header
 2007-06-15 16:38:51 +00:00
Harry Moffat
fa0cc67986 Doxygen Update 
Worked on the class header information.
 2007-06-14 23:40:49 +00:00
Harry Moffat
56155a1d27 Doxygen update 
-> Eliminated all of the doxygen warnings. However, there is a long
     way to go in documenting the HMWSoln header file.
 2007-06-14 15:05:49 +00:00
Harry Moffat
29c71152f9 Doxygen update 
-> added more member data documentation to HMWSoln
Added DebyeHuckel and IdealMolalSoln to the ThermoFactory
 2007-06-13 18:53:37 +00:00
Harry Moffat
63dd45cc6a Doxygen update 
- documented some member data
Changed names to make it more readable.
 2007-06-13 14:36:52 +00:00
Harry Moffat
f56c1b7c81 Made minTemp() and maxTemp() const functions, to make the 
paradigm consistent.
 2007-06-13 00:17:13 +00:00
Harry Moffat
cb1dc5917c Made several routines const that should be const 
getUnitStandardConc
 and in Phase::nDim and getMolecularWeight()
 2007-06-13 00:08:35 +00:00
Harry Moffat
badc82daf3 Doxygen update 
Added function documentation.
Added error checking on input
 2007-06-12 19:39:50 +00:00
Harry Moffat
235ff2acb5 Turned the virtual function,getParameters(), to getParameters() const 2007-06-12 19:14:06 +00:00
Harry Moffat
8079087eb4 Roughed in a new function, solvePseudoSteadyStateProblem() 2007-06-12 17:35:05 +00:00
Harry Moffat
440c74236c Made constructPhaseFile() and constructPhaseXML() non-virtual. 
They are called from the constructor, and it generally is a
tricky situation when virtual functions are called from constructors.
 2007-06-12 17:33:19 +00:00
Harry Moffat
457a03317a Doxygen update 
-> started adding doxygen docs for HMWSoln.
 2007-06-12 15:52:29 +00:00
Harry Moffat
28e95ba15c doxygen updated - no changes to source code 
Added docs for some functions.
 2007-06-12 14:42:16 +00:00
Harry Moffat
b48acbdd5a doxygen update 
Added docs
 2007-06-12 14:20:02 +00:00
Harry Moffat
67947032e6 Doxygen update 
Added docs.
  Took out ingroup kinetics -> doesn't seem to be a module named kinetics
   any more.
 2007-06-12 14:13:11 +00:00
Harry Moffat
ecb4307600 Added a RM to the depends rule. 2007-06-12 14:07:11 +00:00
Harry Moffat
1b5aaaeff0 Doxygen Update 
-> Finished removing all warning messages.
 2007-06-11 19:01:30 +00:00
Dave Goodwin
5f74aa996e *** empty log message *** 2007-06-11 16:40:37 +00:00
Harry Moffat
39bdc82fde Doxygen update 
documented timesConstant and polynomial routines.
 2007-06-11 16:23:50 +00:00
Harry Moffat
fe7df7d1d5 doxygen update 
Added documentation for undocumented functions.
 2007-06-11 16:01:26 +00:00
Harry Moffat
28bf38b934 Added the clockWC class to the doxygen docs. 2007-06-11 15:22:26 +00:00
Harry Moffat
3543dd577a Added the clockWC.h include to the c++ interface. 2007-06-11 15:20:58 +00:00
Harry Moffat
1226773520 Wall Clock Timer: 
Added class that implements a simple wall clock timer
 2007-06-11 15:20:03 +00:00
Harry Moffat
5698fc7752 Doxygen update 
-> eliminated some doxygen warnings.
 2007-06-08 15:13:04 +00:00
Harry Moffat
f4bb23178c doxygen update- 
This contains changes to comments, to reduce number of dox warnings.
 2007-06-08 15:01:53 +00:00
Harry Moffat
d36aa23362 Filled the copy constructors, assignment operators, and duplication 
functions for the remaining ThermoPhase objects.
 2007-06-05 15:17:14 +00:00
Harry Moffat
91e463cf74 Made getReagents global and addPhase virtual. 2007-06-04 23:09:19 +00:00
Harry Moffat
8c53a5a1b9 Changed the destructor to be virtual. 2007-06-04 23:05:07 +00:00
Harry Moffat
30e41a0354 Added a routine to return the elctrochemical beta for a reaction. 
Fixed an error in a debug printout routine that tests when
the BV factor may overwhelm the activation energy, and I moved
the printout to DEBUG_MODE.
 2007-06-04 23:02:48 +00:00
Harry Moffat
810c6ee6d2 Added a test directory. 2007-06-04 18:42:37 +00:00
Harry Moffat
084ac7aa53 Added a test problem for the duplication of common ThermoPhase 
objects like IdealGasPhase and SurfPhase.
 2007-06-04 18:41:15 +00:00
Harry Moffat
410dd699da Copy constructors, assignment operators, and duplicators: 
Extended these to the more common ThermoPhase objects.
 2007-06-04 18:39:07 +00:00
Harry Moffat
6a85d86b78 Rebaselined the problem. There were minor changes in the 
solution. Moved the test to a csv comparison which can
differentiate between large and small differences.
 2007-06-02 01:07:51 +00:00
Harry Moffat
a5cb5b7f8a Added another test problem that checks the duplMyselfAsThermoPhase 
capability.
 2007-06-02 00:14:24 +00:00
Harry Moffat
2b5befcf6b Wrote a valid copy constructor and assignment operator for 
XML_Node, and made them public.

It turns out the Cabinet.h routines needed these. Previously, they
were using the compiler default routines, which was a bug.
Now, they are using explicit routines. Note, these new routines
have not been checked. However, they do have the chance of being
correct.
 2007-06-02 00:02:19 +00:00
Harry Moffat
16c8a59ca5 Bugfix checkin to get the duplMyselfAsThermoPhase() routines working. 
Bugs include quite a few errors in the copy constructors and
assignment operator functions, which, for most of them, have been
checked against a sample problem, HMW_dupl_test, for the very first time.

Note, the duplMyselfAsThermoPhase() routines are now working.
 2007-06-01 23:44:24 +00:00
Harry Moffat
92c76dd5af Changed the copy() and copyUnion() functions to be const. 
Declared the XML_Node copy constructor and assignment operators
to be private -> they don't work, so accidently invoking them is
an error. Now, a compilation error will occur.
Note, the copy() routine can be used instead to create copies
of XML trees.
 2007-06-01 23:36:53 +00:00
Harry Moffat
a42ef08f9c Added copy constructors and assignment operators where they were 
missing. Working towards getting the duplicate member functions
to work.
 2007-06-01 19:12:18 +00:00
Harry Moffat
9773c9b23b Changed the duplMyselfAsThermoPhase function to be a const function 
(trying to keep a unified view of what are const and non-const
functions within the ThermoPhase classes)
 2007-06-01 15:31:02 +00:00
Harry Moffat
3ea77c5187 Fixed a UMR in Reaction.h that was causing optimized versions 
of ck2cti to hang or seg fault sometimes.

Added some exceptions that captures cases where the thermo
parameters for a molecule were not found in the database.
Now, an error exit occurs, instead of before, where misc
garbage but written to the output file.
 2007-05-31 23:51:49 +00:00
Dave Goodwin
a68e8f734d correcting recently-introduced bug 2007-05-29 10:38:07 +00:00
Dave Goodwin
14aa5baee8 *** empty log message *** 2007-05-25 14:17:38 +00:00
Harry Moffat
86a6070392 Added missing partial molar functions. 2007-05-24 21:09:52 +00:00
Dave Goodwin
dafd2ad411 *** empty log message *** 2007-05-22 20:16:47 +00:00
Harry Moffat
778347d6dc Change some input files to ensure that charge and the element 
composition of E are in line with each other.
 2007-05-20 22:22:28 +00:00
Harry Moffat
705d934080 Added a Check between the input charge and the composition of 
the "E" element. At this point there doesn't seem to be
a reason to let meaning of the definition of charge() and the elemental
composition of E in each species to diverge.
 2007-05-20 22:21:07 +00:00