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464 commits

Author SHA1 Message Date
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
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
08fa7e3d02 changed some variable names to eliminate leading ddouble (and some single) underscores 2005-11-22 17:59:04 +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
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
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
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
Harry Moffat
ece819061c Added cvs info for this file. 2005-10-21 22:44:18 +00:00
Harry Moffat
91ac1a238e Fixed an error in the doxygen comments that caused my version 
of doxygen to segfault. This was caused by member groups not
having a closing bracket.
 2005-10-21 22:41:15 +00:00
Harry Moffat
c431590dad Filled out 2 missing functions to this ThermoPhase object: 
getIntEnergy_RT() and getIntEnergy_RT_ref().
 2005-10-21 22:25:53 +00:00
Harry Moffat
18ffa552d1 Added a detailed doxygen member function description. 2005-10-21 22:16:37 +00:00
Harry Moffat
b4dcb8a231 Added more documentation to doxygen. 2005-10-21 22:15:35 +00:00
Harry Moffat
c98c60138a Added 3 missing member functions. Note, this class is still not 
complete; it's missing the ref functions.
 2005-10-21 21:57:24 +00:00
Harry Moffat
18bbff355a Changed some comments so that they reflect the correct units. 2005-10-21 21:42:20 +00:00
Harry Moffat
3f3fd4c44d Added entries to the errorhandling group in the doxygen documentation. 2005-10-21 21:39:15 +00:00
Harry Moffat
6824722e34 Eliminated a doxygen warning message. 
Also, took out the log file entry.
 2005-10-21 21:38:18 +00:00
Harry Moffat
4865aec55d Just changed the comments. Added an errorhandling group to group 
together functions and classes dealing with error handling in
the doxygen output.
 2005-10-21 21:35:35 +00:00
Harry Moffat
ad0459c412 Added the unit 'gmol' to the list of recognized units. 
Added more accuracy to the eV unit.
 2005-10-21 21:28:58 +00:00
Harry Moffat
82fa55b04a Added a copy constructor and an assignment operator. 2005-10-21 18:23:08 +00:00
Harry Moffat
593c6b4aeb Added a routine to the ThermoPhase specification: activityConvention(). 
This has a default value of molar-based. The other option is molality
based.
 2005-10-21 16:18:39 +00:00
Harry Moffat
5aa7faf300 Added logic for including the thermo directory into the main 
compilation step.
 2005-10-20 23:29:00 +00:00
Harry Moffat
0f446fa2b8 Added the SingleSpeciesTP file as a trial commit. Want to get the 
bugs out of adding these files to the main distribution first.
 2005-10-20 23:27:42 +00:00
Harry Moffat
8b81c0400e Commented the _require() routine. 2005-10-04 16:53:35 +00:00
Dave Goodwin
14efd3f77c minor cleanup 2005-09-27 12:12:05 +00:00
Dave Goodwin
518a4965dd removed reference to recipes.h 2005-09-27 12:08:49 +00:00
Dave Goodwin
b381b149aa changed stripws to allow spaces in the middle of strings 2005-09-27 12:08:17 +00:00
Dave Goodwin
29825431df changes to support the classes for CO2 and heptane in tpx 2005-09-16 04:57:32 +00:00
Dave Goodwin
2775bed68d *** empty log message *** 2005-09-15 03:50:36 +00:00