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83 commits

Author SHA1 Message Date
Ray Speth
e43a4a8b3c Remove unnecessary "APPROACH" macro 2013-05-31 15:55:43 +00:00
Ray Speth
1ed172a4d4 [Kinetics] Lazy evaluation of temperature-dependent terms in rate expression 
This interacts well with the new formulations for the Reactor governing
equations where T is an independent variable, which means that the
temperature-dependent terms do not need to be updated when computing the
Jacobian terms involving derivative with respect to composition.
 2013-05-29 00:11:52 +00:00
Ray Speth
2e26abd4f9 [Kinetics] Fixed a NaN result in falloff reaction rates 
A NaN result could be caused by an underflow in the high-pressure rate
expression.
 2013-05-06 20:05:57 +00:00
Ray Speth
259ceaa9a6 Added assertions to check that some variables remain finite 2013-05-06 20:05:53 +00:00
Ray Speth
0a059d406a Eliminated unnecessary empty destructors from derived classes 
See http://www.parashift.com/c++-faq-lite/virtual-dtors.html
 2013-04-29 18:04:23 +00:00
Ray Speth
09e873b3bf [Kinetics] Allow coverage dependencies for edge reactions 2013-04-24 22:49:17 +00:00
Ray Speth
acdf1e3900 Cleaned up Doxygen docs for Stoichiometry Manager classes 2013-04-12 23:06:36 +00:00
Ray Speth
41a23e44d2 Cleaned up Doxygen docs for Reaction path related classes 2013-04-12 23:06:28 +00:00
Ray Speth
c43b02e130 Cleaned up Doxygen docs for KineticsFactory and ImportKinetics 2013-04-12 23:06:20 +00:00
Ray Speth
1909526ba7 Cleaned up Doxygen docs for class solveSP 2013-04-12 23:05:53 +00:00
Ray Speth
68c0270958 Cleaned up Doxygen docs for class ImplicitSurfChem 2013-04-12 23:05:46 +00:00
Ray Speth
76d3a03921 Updated Doxygen documentation for falloff-related classes 2013-04-12 23:05:38 +00:00
Ray Speth
d103ec8d2f Cleaned up Doxygen documentation for class Kinetics and descendants 2013-04-12 23:05:20 +00:00
Ray Speth
7b7d3ac0d4 Fixed locale-dependent processing of XML files 
Floating point values are read using a std::stringstream imbued with the "C"
locale to avoid problems with using std::atof when the user's locale uses a
character other than "." as the decimal separator.

Patch provided by Phillip Berndt.

Fixes Issue 153.
 2013-04-03 23:10:18 +00:00
Ray Speth
229ef825f0 [Kinetics] Refactored GasKinetics to more easily support derived classes 2013-03-04 17:31:32 +00:00
Ray Speth
8847b5abac [Kinetics] Ensure that equilibrium constants are not zero 
This prevents reverse rate constants from becoming NaN when the forward rate
constant underflows.
 2013-02-15 17:31:15 +00:00
Ray Speth
934010136d Removed unnecessary temporaries used for storing return values 2013-02-14 01:04:07 +00:00
Ray Speth
e04e59cdd3 Removed extraneous parentheses around arguments to 'return' 
'return' is a keyword, not a function, so these parens are unnecessary.
 2013-02-14 01:03:48 +00:00
Ray Speth
6d6e237f07 Removed unnecessary checks surrounding delete operations 2013-02-14 01:03:32 +00:00
Ray Speth
a25c1a43b3 [Kinetics] Fixed crashes when reaction mechanism contains no reactions 
Make sure several arrays are never of length zero so that taking &v[0]
is always well-defined.
 2013-02-14 01:02:18 +00:00
Ray Speth
7da738d238 Re-applied consistent formatting to trunk 
Applied using: astyle -n --style=kr --add-brackets --indent=spaces=4
--indent-col1-comments --unpad-paren --pad-header --align-pointer=type
--lineend=linux
 2013-02-07 23:40:59 +00:00
Victor Brunini
a709d5f816 Revert "Removed unused member variable ReactionData.rxn_number" 
This variable is used in some applications we build against
cantera.

This reverts commit 7d7b6dd39d12c2e2bdd2a9d2a959c0aee3c0c4c5.
 2013-01-15 20:16:42 +00:00
Ray Speth
50327a665f Moved some function implementations out of InterfaceKinetics.h 
This gets rid of some (mostly spurious) warnings generated by MSVC
 2013-01-11 22:56:33 +00:00
Ray Speth
33653e7f43 Removed unused member variable ReactionData.rxn_number 2013-01-11 22:56:30 +00:00
Ray Speth
46a8b3052f Use size_t instead of int in InterfaceKinetics 2012-12-26 23:56:07 +00:00
Harry Moffat
ea25de7fe7 Continuing transfering LiquidTransport changes, doing bugfixes, and 
qualifying against our testsuite.
 2012-12-15 00:49:14 +00:00
Harry Moffat
c6f7abbf2f Fixed a serious error in InterfaceKinetics that had crept into this branch. 
Started upgrade/update of equilibrium solver
       - Fixed numerical jacobian calculation of the ln activity coefficients.
 2012-11-29 02:18:05 +00:00
Ray Speth
94d08f1d5e Removed unnecessary casts from object duplication functions 2012-10-24 15:45:33 +00:00
Ray Speth
1d19803885 Pass "const std::string&" instead of "std::string" when possible 2012-10-24 15:42:51 +00:00
Ray Speth
85d9d360c7 Fixed a bunch of spelling issues 2012-08-17 16:43:34 +00:00
Ray Speth
cde96e5191 Folded InterfaceKineticsData into InterfaceKinetics 2012-08-08 22:17:10 +00:00
Ray Speth
deea83d68b Merge bug fixes from the 2.0 maintenance branch 2012-08-02 16:07:35 +00:00
Ray Speth
67395c8438 Added validation of Plog rate expressions 2012-07-24 23:03:28 +00:00
Ray Speth
d25cb04713 Removed unnecessary manual memory management from InterfaceKinetics 
Converted m_rxnPhaseIsReactant and m_rxnPhaseIsProduct from
vector<bool*> to vector<vector<bool> >.
 2012-07-20 18:26:57 +00:00
Nicholas Malaya
77bb5e15ce removing several deprecated header files from the makefile.ams. In addition, headers should now be properly installed by the make install step 2012-07-18 22:54:54 +00:00
Ray Speth
3ce3da1fa2 Fixed code formatting 2012-07-18 18:32:29 +00:00
Ray Speth
b5b536ff83 Removed some deprecated code 2012-07-16 22:19:10 +00:00
Ray Speth
8b6c9a0bf7 Removed some deprecated functions 2012-07-16 22:18:11 +00:00
Nicholas Malaya
8d57c11eac [cantera2.0]: fixing build order in kinetics, and adding correct configure.ac setup for tpx 2012-06-19 16:15:52 +00:00
Nicholas Malaya
255c1453db [cantera2.0]: more makefile.am adjustments... cantera autotools version is very nearly functioning now 2012-06-18 02:56:59 +00:00
Nicholas Malaya
9eb6f72f88 [cantera]: fixing kinetic makefile include line 2012-06-18 00:33:18 +00:00
Nicholas Malaya
724baced8b [cantera]: fixing up the build system in prep for the 2.0 release. Should be shiny. 2012-06-14 23:00:58 +00:00
Ray Speth
0f04aaf0be Updated documentation to resolve some Doxygen warnings 2012-06-14 21:06:30 +00:00
Ray Speth
2970e0c693 Added a ScopedLock typedef that can be used without requiring extra any #ifdefs 2012-05-31 14:57:54 +00:00
Ray Speth
d3e98fe5a8 Corrected a bunch of spelling errors 2012-05-29 21:21:47 +00:00
Ray Speth
754faa3b13 Added option to ignore third-body efficiencies for undeclared species 
To enable this option, in the phase definition, add
'skip_undeclared_third_bodies' to the list passed as the 'options'
argument.
 2012-05-18 22:41:58 +00:00
Ray Speth
58e3bade9a Fixed value checks for falloff parameterizations 2012-04-27 21:20:46 +00:00
Ray Speth
d69eea2b3e Dead code removal 2012-04-27 21:20:42 +00:00
Nicholas Malaya
79b29300a6 [cantera]: updating autotools build system. Library building, need to fix another test. Additionally, adding hypersonic flow transport model-- need to add hypersonic thermodynamics as well. 2012-04-25 13:18:25 +00:00
Harry Moffat
9c06d1e07c Fixed an error with the instanteation of electrode reactions using 
the exchange current density formulation.
Electrode object test problems now all work.
 2012-04-05 22:50:51 +00:00