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338 commits

Author SHA1 Message Date
Ray Speth
584c57d569 [Kinetics] move "reaction type" up to Kinetics 2014-10-22 21:48:15 +00:00
Ray Speth
d65dbe3da2 [Kinetics] Move common Kinetics features up to the base class 2014-10-22 21:48:11 +00:00
Ray Speth
e7236df51f Formatting cleanup of InterfaceKinetics 2014-10-22 21:48:09 +00:00
Ray Speth
a208c54d1c Add a version of XML_Node::getChildren with a simpler interface 2014-10-22 21:48:04 +00:00
Harry Moffat
e5c3377dd2 Changed the name of a few internal variables. 2014-10-10 01:40:40 +00:00
Ray Speth
a74fda8ad2 Introduce 'getValue' to avoid making std::map members mutable 2014-10-03 01:45:49 +00:00
Ray Speth
2fc09337c0 Deprecate XML_Node::operator() 2014-09-15 18:04:57 +00:00
Harry Moffat
e0527bc899 Allowed interfacial reactions without metal phases to work within this class. 
Fixed an error in getExchangeCurrentDensityFormulation().
 2014-09-03 22:27:51 +00:00
Harry Moffat
42a934a37e InterfaceKinetics rewrite -> next iteration. Addition of Affinity input terms. 2014-09-03 16:46:53 +00:00
Harry Moffat
021c8f9880 InterfaceKinetics rewrite -> addition of BV and Affinity reactions, next interation. 2014-09-03 04:55:27 +00:00
Ray Speth
002c158761 Cleanup include statements 
Move includes from header to implementation files where possible, and remove
unnecessary includes.
 2014-08-28 16:54:13 +00:00
Harry Moffat
979bdffe6e InterfaceKinetics rewrite -> implementation of BV and affinity reactions 
next iteration
 2014-08-26 20:55:38 +00:00
Harry Moffat
e6863bfdae InterfaceKinetics rewite: added rmcVector and identifyMetalPhases routine. 
added utility to clean tests. tests don't rerun when they should!
 2014-08-21 21:40:26 +00:00
Harry Moffat
69c09709d1 Interfacekinetics rewrite: 
Decided to break out an ElectrodeKinetics object for now. We'll see how it goes.
 2014-08-21 00:49:41 +00:00
Harry Moffat
81556ea8aa Rewrite of InterfaceKinetics - next iteration. 2014-08-14 00:00:00 +00:00
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