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173 commits

Author SHA1 Message Date
Ray Speth
a2c415aaa5 [Kinetics] Add reactions using Reaction instead of ReactionData 
Deprecate class ReactionData and all related functions.
 2014-11-15 00:47:15 +00:00
Ray Speth
e3022a8057 [Kinetics] Check Reaction objects for orders on reversible reactions 2014-11-15 00:47:13 +00:00
Ray Speth
82fbff7a05 [Kinetics] Validate rate coefficient data for Reaction objects 2014-11-15 00:47:09 +00:00
Ray Speth
6727902c3f [Kinetics] Allow skipping third-body efficiencies when using Reaction 2014-11-15 00:47:04 +00:00
Ray Speth
ffe3eb5e5a [Kinetics] Check for undeclared species when using Reaction objects 
Skip the reaction or raise an exception based on the
'm_skipUndeclaredSpecies' flag
 2014-11-15 00:46:59 +00:00
Ray Speth
d72c2e7132 [Kinetics] Add reaction balance check to Kinetics 
This applies to reactions added using Reaction objects. Previously, the
check would only be performed for reactions added from an XML tree.
 2014-11-15 00:46:57 +00:00
Ray Speth
e2f15e97d4 [Kinetics] Add duplicate reaction checks using Reaction objects 2014-11-15 00:46:54 +00:00
Ray Speth
c39b93c424 [Kinetics] Automatically generate reaction equation strings 2014-11-11 00:12:28 +00:00
Ray Speth
f51ed2aa02 [Kinetics] Add factory functions for Reaction classes 2014-11-11 00:12:26 +00:00
Ray Speth
69650b8ec2 [Kinetics] InterfaceReaction supports sticking coefficients 2014-11-11 00:12:13 +00:00
Ray Speth
c4e6790fda [Kinetics] Implement addReaction from Reaction for InterfaceKinetics 2014-11-11 00:12:08 +00:00
Ray Speth
b19d7342fa [Kinetics] Refactor InterfaceKinetics::addReaction 2014-11-11 00:12:03 +00:00
Ray Speth
e4d2ed9b78 [Kinetics] Add SurfaceArrhenius constructor from Arrhenius 2014-11-11 00:11:59 +00:00
Ray Speth
028bca0d73 [Kinetics] Implement addReaction from Reaction for AqueousKinetics 2014-11-11 00:11:55 +00:00
Ray Speth
be585aab3e [Kinetics] Implement direct constructor for ChebyshevRate 2014-11-11 00:11:33 +00:00
Ray Speth
191e9bcc42 [Kinetics] Implement direct constructor for P-log reactions 2014-11-11 00:11:31 +00:00
Ray Speth
b4afcd3e8e [Kinetics] Implement addReaction using Reaction objects for GasKinetics 
This covers elementary, third-body, and falloff reaction types
 2014-11-11 00:11:25 +00:00
Ray Speth
c0944f1700 [Kinetics] Basic implementation of class Reaction and descendants 2014-11-11 00:11:17 +00:00
Ray Speth
24c509f539 [Kinetics] Fix some cases where duplicate reactions were not detected 
Also add several tests which check that the various kinds of duplicate
reactions are being identified as errors or allowed as intended.
 2014-11-07 02:15:03 +00:00
Ray Speth
37f71bd912 [Kinetics] Deprecate 'reactants' and 'products' methods 
These methods are rarely used, and they expose a now-unused internal data
structure that isn't even correct for all reactions.
 2014-11-07 02:14:50 +00:00
Ray Speth
b2afb1a7a9 [Kinetics] Handle stoichiometry and reaction order in StoichManagerN 
In the previous implementation, the higher-level classes were making unnecessary
assumptions about the optimizations used in StoichManagerN for reactions with
unity stoichometric coefficients.
 2014-11-01 00:13:49 +00:00
Ray Speth
557ffffc5b [Kinetics] Combine ReactionStoichMgr with class Kinetics 
Class ReactionStoichMgr is now deprecated, as all of its functions were just
pass-throughs between Kinetics and StoichManagerN.
 2014-11-01 00:13:46 +00:00
Ray Speth
f1387be98a Formatting cleanup of importKinetics 2014-11-01 00:13:44 +00:00
Ray Speth
50a08db7c0 [Kinetics] Move some function definitions out of RxnRates.h 
The performance-sensitive update_C and updateRC methods remain in the header
file.
 2014-11-01 00:13:42 +00:00
Ray Speth
06732a6581 [Kinetics] Merge SRI5 and SRI3 implementations 2014-10-30 21:10:12 +00:00
Ray Speth
9c008a753b [Kinetics] Merge Troe3 and Troe4 implementations 2014-10-30 21:10:09 +00:00
Ray Speth
d1295a5249 [Kinetics] Make Falloff class declarations public 2014-10-30 21:10:04 +00:00
Ray Speth
3b71d75ada [Kinetics] Add class BulkKinetics 
This class serves as a common base for GasKinetics and AqueousKinetics,
eliminating most of the redundancy between the two classes.
 2014-10-30 21:09:59 +00:00
Ray Speth
6f0fb5cf8d [Kinetics] Refactor and deprecate installReagents 2014-10-29 23:32:27 +00:00
Ray Speth
a8659c86cc [Kinetics] Removed unnecessary initializations 2014-10-29 23:32:24 +00:00
Ray Speth
3ab37254eb [Kinetics] Move m_rfn and m_rkcn up to Kinetics 2014-10-29 23:32:19 +00:00
Ray Speth
987bb8f115 [Kinetics] Remove unused variable 'm_fwdOrder' 2014-10-29 23:32:16 +00:00
Ray Speth
ba87385c86 [Kinetics] Finish deprecating duplicate "reactionNumber" function 
Remove the private implementations outright.
 2014-10-29 23:32:12 +00:00
Ray Speth
d5262e8bee [Kinetics] Move stoich manager and related functions up to Kinetics 2014-10-29 23:32:07 +00:00
Ray Speth
6287c2c311 [Kinetics] Remove unused m_index member of Kinetics classes 2014-10-22 21:48:19 +00:00
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