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72 commits

Author SHA1 Message Date
Ingmar Schoegl
7c08e17f08 [Thermo] deprecate Phase::id and Phase::setID 
* Merge usage of 'id' and 'name' in the context of Phase objects
* Raise deprecation warnings for Phase::id and Phase::setID
 2019-10-23 13:45:29 -04:00
Paul
c4aff04418 Updated URL in references to Cantera's license. 2019-09-23 22:02:33 -04:00
Ray Speth
ed24198e63 Add option to compile yaml-cpp or use system library 2019-06-25 22:30:59 -04:00
Evan McCorkle
713b9cc23c Wrapped common uses of boost string algorithms. 
- Limits propagation of boost header and namespace.
 2017-10-25 09:30:22 -04:00
Steven DeCaluwe
04be9888ed Update importKinetics to identify unspecified electrochemical reactions 
Add test coverage for beta default value for electrochem reactions
 2017-07-06 18:14:09 -04:00
Ray Speth
ecbfecd7fd Replace existing copyright notices with uniform copyright/license info 2016-10-10 22:19:01 -04:00
Ray Speth
920ff1d897 [Kinetics] Make better use of local variables 2016-05-12 16:33:33 -04:00
Ray Speth
1f231d1dd0 [Kinetics] Eliminate need for 'finalize' method 
All reaction-sized arrays are now allocated as reactions are added, which means
that the finalize() method is unnecessary and reactions can be continuously
added, even after the Kinetics object has been used for rate calculations.
 2016-04-15 17:05:10 -04:00
Ray Speth
75b0c71044 Clean up comments in Kinetics 2015-11-09 17:59:22 -05:00
Ray Speth
801334c84e Merge nested if statements 2015-08-02 23:06:15 -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
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
5214672ab3 Merge namespace ctml with namespace Cantera 2015-05-27 18:09:07 -04:00
Ray Speth
341b137766 [Doc] Capitalize proper nouns and acronyms 2015-05-25 20:58:44 -04:00
Ray Speth
26c6d93168 [Kinetics] Fix options for skipping undeclared species / third bodies 2015-02-26 00:13:29 +00:00
Ray Speth
0ad587f50b Remove some unnecessary temporary references 2014-12-12 01:36:35 +00:00
Ray Speth
ced2d20dd8 Use XML_Node::attrib when it is more clear than using operator[] 2014-11-15 00:47:31 +00:00
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
e2f15e97d4 [Kinetics] Add duplicate reaction checks using Reaction objects 2014-11-15 00:46:54 +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
f1387be98a Formatting cleanup of importKinetics 2014-11-01 00:13:44 +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
a208c54d1c Add a version of XML_Node::getChildren with a simpler interface 2014-10-22 21:48:04 +00:00
Ray Speth
2fc09337c0 Deprecate XML_Node::operator() 2014-09-15 18:04:57 +00:00
Harry Moffat
42a934a37e InterfaceKinetics rewrite -> next iteration. Addition of Affinity input terms. 2014-09-03 16:46:53 +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
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
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
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
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
77ccab92bd [Kinetics] Implement evaluation of "chemically activated" reaction rates 2013-07-06 21:44:02 +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
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
09e873b3bf [Kinetics] Allow coverage dependencies for edge reactions 2013-04-24 22:49:17 +00:00
Ray Speth
c43b02e130 Cleaned up Doxygen docs for KineticsFactory and ImportKinetics 2013-04-12 23:06:20 +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
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
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