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60 commits

Author SHA1 Message Date
Ray Speth
a03f370cfd Make use of emplace and emplace_back methods 2015-10-14 18:45:23 -04:00
Ray Speth
c3a16ec1fb Update AssertThrowMsg and AssertFinite to use cppformat 2015-10-14 18:45:23 -04:00
Ray Speth
3f6d8b0aca Use cppformat instead of int2str and fp2str 2015-10-14 18:45:23 -04:00
Ray Speth
78e2d13da7 Eliminate some special cases by using std::vector.data() 
Unlike &vec[0], vec.data() is a valid operation even when vec is empty,
removing the need to allocate space in vectors just so we can get an
address that won't be used.
 2015-10-14 18:45:23 -04:00
Ray Speth
2589a27b6c Use range-based for and auto to simplify some loops 2015-10-14 18:45:23 -04:00
Ray Speth
acdf9cf0ed Clean up interstitial whitespace 
Remove extra space around operators, between words, etc.
 2015-08-02 23:06:16 -04:00
Ray Speth
e4c45b6429 General whitespace cleanup 
Remove unnecessary blank lines and trailing whitespace. Replace tabs with
spaces.
 2015-08-02 23:06:15 -04:00
Ray Speth
619cd20f14 Fix badly-formatted else/else if/catch clauses 2015-08-02 23:06:15 -04:00
Ray Speth
c49c969184 [Kinetics] Remove unused code for reactant and product "groups" 2015-07-20 14:04:53 -04:00
Ray Speth
4f1250ef53 [Kinetics] Remove unneeded variables for reaction equation 
Extract this data from the reaction objects directly as needed.
 2015-07-20 13:53:47 -04:00
Ray Speth
62f2af5534 [Kinetics] Eliminate unnecessary variable m_rxntype 2015-07-20 13:01:05 -04:00
Ray Speth
f623e44d32 [Kinetics] Eliminate unnecessary m_rrxn and m_prxn variables 
This information can be extracted from the Reaction objects as-needed.
 2015-07-20 12:56:56 -04:00
Ray Speth
761f54f241 Eliminate unnecessary counter variable Kinetics::m_ii 2015-07-16 15:37:41 -04:00
Ray Speth
f1f10b6526 Remove unused, deprecated code marked for removal after Cantera 2.2 2015-07-15 12:08:50 -04:00
Ray Speth
546289f737 Remove deprecated code with functional alternatives 2015-07-13 18:59:09 -04:00
Ray Speth
1c878c16de Fix issues indicated by compiler warnings 2015-05-26 11:42:20 -04:00
Ray Speth
ba9c9c768f [Kinetics] Use the name 'ThreeBodyReaction' consistently 2015-05-11 16:35:46 -04:00
Ray Speth
62cd325036 [Kinetics] Implement modifyReaction for gas-phase reactions 2015-05-07 18:31:40 -04:00
Ray Speth
14b2e8f5cf [Kinetics] Fix 'skip_undeclared_species' behavior 2015-05-06 21:14:58 -04:00
Ray Speth
bbe2e1c79b [Python] Add access to properties of simple reaction types 
This includes ElementaryReaction and ThirdBodyReaction
 2015-04-23 18:10:15 -04:00
Ray Speth
70b51c797c Fix function named specified in checkReactionBalance exception message 2015-02-20 00:11:16 +00:00
Ray Speth
e545d123c2 [Kinetics] Relax tolerance on reaction element balance 
This allows use of some mechanisms with imprecise fractional product
stoichiometries.
 2015-02-20 00:11:12 +00:00
Ray Speth
5958578c40 [Kinetics] Check for negative and non-reactant reaction orders 
Allow non-reactant orders for electrochemical reactions

Allow negative orders specifically requested, e.g. by setting the
'negative_orders' option in the CTI definition of the reaction.
 2014-11-15 00:47:25 +00:00
Ray Speth
7438e791b5 Update comments in Kinetics::addReaction 2014-11-15 00:47:18 +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
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
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
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
d5262e8bee [Kinetics] Move stoich manager and related functions up to Kinetics 2014-10-29 23:32:07 +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
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
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
Ray Speth
2a9ab96609 Use NotImplementedError instead of 'err' member functions 2014-05-06 14:39:13 +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
a6614b87bb [Doxygen] Fix some incorrect/missing "@file" commands 2013-06-06 15:32:30 +00:00
Ray Speth
d253fc0d63 Eliminate redundant standard library includes 2013-06-05 17:08:13 +00:00
Ray Speth
d103ec8d2f Cleaned up Doxygen documentation for class Kinetics and descendants 2013-04-12 23:05:20 +00:00
Harry Moffat
ea25de7fe7 Continuing transfering LiquidTransport changes, doing bugfixes, and 
qualifying against our testsuite.
 2012-12-15 00:49:14 +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
8b6c9a0bf7 Removed some deprecated functions 2012-07-16 22:18:11 +00:00