Ray Speth
d035557531
[Thermo] Make adding undefined elements the default behavior
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(except when importing a phase from a CTI or XML input file)
2017-08-13 23:59:49 -04:00
Ray Speth
ac5337130a
[Kinetics] Validate balance of surface sites for interface reactions
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The number of surface sites should be the same for the reactants and products.
Fixes #412
2017-01-20 17:40:34 -05:00
Ray Speth
50d0f9913f
[Test] Make reaction rate comparisons more granular
2016-10-15 13:36:38 -04:00
Ray Speth
1ba5f6b879
[Kinetics] Allow adding species after reactions for homogeneous kinetics
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This enables incremental mechanism construction for gas phase kinetics. For
surface kinetics, adding new species changes the kinetics species index of
existing species in other phases, so this feature is disabled.
2016-04-16 11:52:08 -04:00
Ray Speth
7ee47585ae
[Test] Fix compiler warnings in tests
2016-04-15 17:33:11 -04:00
Ray Speth
1f231d1dd0
[Kinetics] Eliminate need for 'finalize' method
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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
91d3002df1
Make use of "make_shared" where possible
2015-10-17 18:58:50 -04:00
Ray Speth
a945ef2c23
Make use of initializer lists where appropriate
2015-10-17 18:58:50 -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
7a21855574
[Kinetics] Switch parameter order in ChebyshevRate constructor
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The usual order of arguments is temperature then pressure.
2015-04-30 22:34:25 -04:00
Ray Speth
9d4a3e0f75
[Kinetics] Reaction objects have Falloff objects
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This approach actually makes use of the fact that we have a Falloff type.
2015-04-23 18:10:15 -04:00
Ray Speth
5958578c40
[Kinetics] Check for negative and non-reactant reaction orders
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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
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
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Skip the reaction or raise an exception based on the
'm_skipUndeclaredSpecies' flag
2014-11-15 00:46:59 +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
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
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This covers elementary, third-body, and falloff reaction types
2014-11-11 00:11:25 +00:00
