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755 commits

Author SHA1 Message Date
Ray Speth
035c6d4ca1 [Doc] Add Doxygen docstrings for wrapper classes 
Without at least a basic docstring, these classes are excluded from the Doxygen
documentation.
 2015-10-24 20:26:12 -04:00
Ray Speth
205d073399 [Thermo] Prevent setting thermodynamic state variables to NaN 
Throwing an exception when a state variable is being set to NaN transforms some
reactor network integration errors from unrecoverable errors into recoverable
errors.
 2015-09-09 18:59:19 -04:00
Ray Speth
832cf99927 Fix definition of elemental mole fraction 
The elemental mole fractions should be invariant under composition changes which
conserve atoms.
 2015-09-09 18:59:18 -04:00
Ray Speth
774ec21d97 [Reactor] Add bounds check on sensitivity parameter index 2015-09-09 16:32:31 -04:00
Ray Speth
d0c62ada84 [Kinetics] Fix handling of integral, explicit reaction orders 
If any of the reaction orders differ from the corresponding stoichiometric
coefficients, the reaction needs to be handled as the general case, instead of
just when the orders are non-integral.
 2015-06-22 12:11:42 -04:00
Ray Speth
c5bc4d3412 [Reactor] Fix segfaults in updateMassFlowRate due to unset parameters 
The downstream and upstream Reactors, the "master" flow controller, and the
coefficient arrays were being read without checking that they had been
initialized.

Fixes #278.
 2015-06-22 12:11:09 -04:00
Ray Speth
217d780233 Fix calls to CanteraError with blank or incorrect first argument 
The first argument should be the function name from which the exception was
thrown. Leaving this blank makes it difficult to track down the location of the
exception.
 2015-06-09 12:03:57 -04:00
Ray Speth
911c2f180d Remove unused, redundant 'g_DEBUG_MODE' variable 
This is exactly the same as the DEBUG_MODE_ENABLED macro
 2015-05-29 16:29:57 -04:00
Ray Speth
808f088ffd Merge namespace VCSnonideal with namespace Cantera 2015-05-27 18:27:25 -04:00
Ray Speth
5214672ab3 Merge namespace ctml with namespace Cantera 2015-05-27 18:09:07 -04:00
Ray Speth
8845e789ba [1D] Deprecate non-functional fix/solve species options 2015-05-27 17:17:08 -04:00
Ray Speth
57e73dcb74 [Doc] Fix some Doxygen warnings 2015-05-26 17:05:40 -04:00
Ray Speth
8e2e4ae60b Deprecate class RxnOrders 2015-05-26 16:58:18 -04:00
Ray Speth
1c878c16de Fix issues indicated by compiler warnings 2015-05-26 11:42:20 -04:00
Ray Speth
6a094c658f [Doc] Update description of CTI and CTML formats 2015-05-25 21:08:49 -04:00
Ray Speth
341b137766 [Doc] Capitalize proper nouns and acronyms 2015-05-25 20:58:44 -04:00
Ray Speth
51c8d7365a [Doc] Fix spelling errors 2015-05-25 20:57:19 -04:00
Ray Speth
2610af703f Remove declared but undefined function 'vcs_second' 2015-05-24 18:23:24 -04:00
Ray Speth
aa2b732954 Fix directories searched for input files on Windows 
Update to use the registry key for Cantera 2.2. The 'templates'
subdirectory no longer exists.

Fix documentation to not incorrectly claim that COMMONPROGRAMFILES
will be searched for input files.
 2015-05-24 18:23:24 -04:00
Ray Speth
b84c1e5685 Remove unused fields of ElectroChemicalReaction 2015-05-24 18:23:23 -04:00
Ray Speth
eb74329d1b Deprecate some unused/unfinished classes 2015-05-24 18:23:22 -04:00
Ray Speth
b5b1e89814 [Kinetics] Move 'rmcVector' down to ElectrodeKinetics 2015-05-23 22:42:44 -04:00
Ray Speth
ba9c9c768f [Kinetics] Use the name 'ThreeBodyReaction' consistently 2015-05-11 16:35:46 -04:00
Ray Speth
9e9f03288a [Kinetics] Implement modifyReaction for InterfaceKinetics 2015-05-08 11:07:41 -04:00
Ray Speth
35e5e93c6e [Kinetics] Implement modifyReaction for AqueousKinetics 2015-05-08 11:07:11 -04:00
Ray Speth
cb88a2b1e0 Remove declarations for undefined methods from InterfaceKinetics 2015-05-07 23:09:01 -04:00
Ray Speth
62cd325036 [Kinetics] Implement modifyReaction for gas-phase reactions 2015-05-07 18:31:40 -04:00
Ray Speth
092937fd06 [Kinetics] Fix handling of undeclared third bodies in Falloff reactions 2015-05-06 21:14:59 -04:00
Ray Speth
14b2e8f5cf [Kinetics] Fix 'skip_undeclared_species' behavior 2015-05-06 21:14:58 -04:00
Ray Speth
26c0c3f587 [Doc] Update docs for GasTransportData 2015-05-05 11:44:34 -04:00
Ray Speth
18e2ab7c8d [Python/Doc] Document Reaction and derived classes 2015-05-05 11:34:07 -04:00
Ray Speth
4022e408af [Doc] Document interface reaction coverage dependencies 
Specifically, that the activation energy term is given in temperature
units.
 2015-05-05 11:00:25 -04:00
Ray Speth
0562f18100 [Reactor] Wall coverages may be set using a compositionMap or string 2015-05-02 20:07:45 -04:00
Ray Speth
522c563810 [Thermo] Surface coverages can be set using a compositionMap 2015-05-02 20:07:44 -04:00
Ray Speth
f4715c671f [Python] Add method for setting Chebyshev rate coefficient parameters 2015-05-02 20:07:36 -04:00
Ray Speth
7a21855574 [Kinetics] Switch parameter order in ChebyshevRate constructor 
The usual order of arguments is temperature then pressure.
 2015-04-30 22:34:25 -04:00
Ray Speth
6648b9ec34 [Kinetics] Falloff initialization checks for correct number of parameters 2015-04-29 22:12:00 -04:00
Ray Speth
c371751f65 Remove obsolete references to Subversion 2015-04-29 18:06:40 -04:00
Ray Speth
23642ded3c [Kinetics] Use current site density sticking reaction rate coefficient 
The conversion of sticking coefficients to Arrhenius expressions includes the
site density on the surface phase, which may not be set when the reaction is
being added to the Kinetics object. We now defer the calculation of this
dependency until the rate coefficient is being evaluated so that the current
value for the site density can be used.
 2015-04-29 11:55:07 -04:00
Ray Speth
bc4c71f8ee [Thermo] Ensure that site density is always positive 
A site density of zero causes divide-by-zero errors in SurfPhase and
EdgePhase. This change makes it possible to initialize SurfPhase and
EdgePhase objects without XML phase descriptions.
 2015-04-28 17:13:11 -04:00
Ray Speth
c994917bae [Kinetics] Add functions for creating Reaction objects from CTI/XML 2015-04-28 17:13:11 -04:00
Ray Speth
a9c6eb6fda [Kinetics] Add methods for inspecting ChebyshevRate objects 2015-04-24 18:53:02 -04:00
Ray Speth
b12c90b315 [Doc] Add missing docstrings for ChebyshevRate and Plog 2015-04-24 18:13:46 -04:00
Ray Speth
d3d303c4e9 [Kinetics] Add Plog::rates() for informational purposes 2015-04-24 16:43:37 -04:00
Ray Speth
4151c10884 [Kinetics] Simplify Plog by using Arrhenius objects internally 2015-04-24 14:49:42 -04:00
Ray Speth
d2418c0c2a [Kinetics] Add methods for inspecting Falloff objects 2015-04-23 18:10:15 -04:00
Ray Speth
9d4a3e0f75 [Kinetics] Reaction objects have Falloff objects 
This approach actually makes use of the fact that we have a Falloff type.
 2015-04-23 18:10:15 -04:00
Ray Speth
873724c135 [Kinetics] Move member function definitions out of Falloff.h 2015-04-23 18:10:15 -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
a4ba47594c [Python] Add functions for creating Species objects from CTI/XML 2015-04-22 14:08:24 -04:00