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173 commits

Author SHA1 Message Date
Harry Moffat
6741d8f7c6 InterfaceKinetics rewrite -> addition of general BV reactions and affinity formulation. 2014-08-12 23:02:47 +00:00
Ray Speth
56ccc667df Fix some uninitialized member variables 2014-07-30 16:59:39 +00:00
Ray Speth
d46bc31d2c Simplify SolveSP printing functions 
Remove unused arguments. Merge printIteration and PrintFinal.
 2014-07-10 22:36:54 +00:00
Ray Speth
8bee138553 [Kinetics] Add access to reactant and product strings 
In C++, these are the reactantString() and productString() methods.  In Python,
these are the 'reactants' and 'products' properties.

Resolves Issue 110.
 2014-06-20 18:45:17 +00:00
Ray Speth
83e38480d6 Throw exceptions instead of calling std::exit after an error 
By throwing an exception, Cantera is better behaved when used within other
applications, e.g. as in the case of the Matlab and Python interfaces.
 2014-06-06 00:17:58 +00:00
Harry Moffat
199cd4ceba Changes in InterfaceKinetics to allow for downstream hooks to add in the capability to model 
arbitrarily fit open circuit potentials for intercalating electrodes.
 2014-06-05 22:43:41 +00:00
Ray Speth
b5396837b2 Make use of std::min, std::max, and clip 2014-06-03 16:52:43 +00:00
Ray Speth
789574ac80 Remove commented-out code 2014-05-27 02:52:21 +00:00
Ray Speth
87553767d5 Eliminate 'goto' from 'isDuplicateReaction' 2014-05-21 16:35:14 +00:00
Harry Moffat
675df76b1c Fixed a long standing problem with the combination of storred XML files and duplicator functions. 
Now the complete XML file is storred within the ThermPhase object starting with the root node.
This is needed for later processing of kinetics and transport mechanisms when the ThermoPhase
file is duplicated and the original file is deleted.

xml() is now a const function, and still returns the same pointer.
setXMLdata() is a new function will stores the xml data.
 2014-05-20 19:02:20 +00:00
Ray Speth
2a9ab96609 Use NotImplementedError instead of 'err' member functions 2014-05-06 14:39:13 +00:00
John Hewson
b84f19c439 In InterfaceKinetics added some comments and clarified function names. 
Formerly getExchangeCurrentQuantities() is now
updateExchangeCurrentQuantities().  This method updates things like
m_StandardConc for computing reaction rates.

Formerly applyExchangeCurrentDensityFormulation() is now
convertExchangeCurrentDensityFormulation().  This method converts
rate expressions from A/m2 to kmol/m2/s.
 2014-04-22 22:25:59 +00:00
Ray Speth
95eb7ab3ba Remove newline after '::' in member function definitions 
This inconsistency makes it hard to directly search the code for a specific
member function definition.
 2014-03-24 04:03:09 +00:00
Ray Speth
4d1622ee96 [Kinetics] Eliminate unnecessary variable solveSP::m_JacCol 2014-03-24 04:02:23 +00:00
Ray Speth
44c53a6f27 [Kinetics] Abstract use of LAPACK in solveSP and solveProb 2014-03-24 04:02:18 +00:00
Ray Speth
c7ba8bfb84 Remove abandoned autotools build system 2014-03-04 17:38:53 +00:00
Ray Speth
a02d3193de [SCons] Remove unused 'rpfont' configuration variable 2014-02-24 03:25:25 +00:00
Ray Speth
dba9ddd858 Fix miscellaneous integer sign/size warnings 2014-02-21 19:08:47 +00:00
Ray Speth
d516d46f33 Remove unnecessary use of static_cast<int> 2014-01-31 23:15:09 +00:00
Ray Speth
201043e98c [Kinetics] Fix reaction path output when arrow_width > 0 
Fixes Issue 197.
 2013-12-20 19:21:45 +00:00
Ray Speth
28dbcf072e [Kinetics] Remove the deprecated 'WF93' Falloff function 2013-12-16 23:22:09 +00:00
Ray Speth
e1a49487b7 [Kinetics] Remove deprecated getActivationEnergies function 
Resolves Issue 147.
 2013-12-16 23:21:52 +00:00
Ray Speth
1215f05da7 [Kinetics] Remove deprecated GRI30 class 
Resolves Issue 134.
 2013-12-14 00:17:54 +00:00
Harry Moffat
5720d7cf90 Fixed an error where the users data was changed before it was used. 
Eliminated some deprecations which were not sanctioned.

Worked on Cantera.mak. There is a problem with scons eliminating $ from strings.
 2013-09-06 22:52:59 +00:00
Ray Speth
10aa8ba060 [Kinetics] Allow negative Troe parameters 2013-08-01 18:57:33 +00:00
Ray Speth
77ccab92bd [Kinetics] Implement evaluation of "chemically activated" reaction rates 2013-07-06 21:44:02 +00:00
Ray Speth
8b87087e41 [Kinetics] Populate m_rxntype 2013-07-06 21:43:56 +00:00
Ray Speth
ef6479f58d Eliminate special case for default falloff function 2013-07-06 21:43:53 +00:00
Ray Speth
8ded648bf4 Speed up duplicate reaction check in installReactions 
This version of the "participants" key is more likely to have collisions, but
having the key be a simple scalar speeds things up quite a bit.
 2013-06-28 21:24:44 +00:00
Ray Speth
94ac608adb [Kinetics] Consider third-body efficiencies in duplicate reaction checks 2013-06-21 20:58:02 +00:00
Ray Speth
ac0ccec7f5 Use ReactionData struct to store info in class rxninfo 
This eliminates the need the data members of class rxninfo that were
just duplicates of what is in the ReactionData struct.
 2013-06-21 20:57:53 +00:00
Ray Speth
b3708cdab5 [Kinetics] Allow reactions with A = 0.0 2013-06-17 14:20:30 +00:00
Ray Speth
77ed000090 Deprecate WF93 falloff parameterization 2013-06-13 22:50:30 +00:00
Ray Speth
112d9b5093 Remove unusable KINETICS_WITH_INTERMEDIATE_ZEROED_PHASES macro 2013-06-13 22:50:26 +00:00
Ray Speth
9740980c5d Deprecate class GRI_30_Kinetics 2013-06-13 22:50:14 +00:00
Ray Speth
305e4eec54 Deprecate Kinetics::activationEnergies 2013-06-06 15:33:00 +00:00
Ray Speth
a6614b87bb [Doxygen] Fix some incorrect/missing "@file" commands 2013-06-06 15:32:30 +00:00
Ray Speth
11170a0e32 Deprecate class AqueousKinetics 2013-06-05 17:09:59 +00:00
Ray Speth
d253fc0d63 Eliminate redundant standard library includes 2013-06-05 17:08:13 +00:00
Ray Speth
be1e95576e Resolve some Doxygen warnings 2013-06-05 03:09:13 +00:00
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