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105 commits

Author SHA1 Message Date
Nick
d2cb02f254 add integrator parameters to the InterfaceKinetics::advanceCoverages & ImplicitSurfChem constructor to allow users to modfiy 2019-04-10 22:14:27 -04:00
Ray Speth
6c82b61c3d [Kinetics] Always use temperature of "reacting" phase 
This is always the lowest-dimensional phase, e.g. surface or edge for
heterogeneous systems.
 2019-03-05 15:03:48 -05:00
Ray Speth
19577abfbe Deprecate rarely-used vector functions 2018-12-14 11:27:24 -05:00
Ray Speth
1b97c49d8d [Thermo] Make species size local to SurfPhase 2017-10-05 22:58:19 -04:00
Ray Speth
7673f7cb52 Remove code deprecated in Cantera 2.3.0 2017-02-12 19:22:33 -05:00
Ray Speth
ac5337130a [Kinetics] Validate balance of surface sites for interface reactions 
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
ecbfecd7fd Replace existing copyright notices with uniform copyright/license info 2016-10-10 22:19:01 -04:00
Ray Speth
340c1bf60a Remove some unused variables 2016-09-08 17:21:20 -04:00
Ray Speth
ee7c4ed463 [Kinetics] Remove dead code from InterfaceKinetics 2016-07-30 23:49:38 -04:00
Ray Speth
f733fac104 [Kinetics] Deprecate InterfaceKinetics::checkPartialEquil 2016-07-28 22:38:05 -04:00
Ray Speth
a8bf1aa628 [Kinetics] Remove unused members of InterfaceKinetics 2016-07-28 22:38:05 -04:00
Ray Speth
1e5eb8c871 [Kinetics] Add option for Motz & Wise correction to sticking reactions 2016-07-28 18:38:40 -04:00
Ray Speth
593ab8a573 [Kinetics] Refactor handling of sticking reactions 2016-07-28 11:52:46 -04:00
Ray Speth
7f21aa0f45 [Kinetics] Replace numerical constants for Kinetics types with strings 2016-07-07 21:36:11 -04:00
Ray Speth
920ff1d897 [Kinetics] Make better use of local variables 2016-05-12 16:33:33 -04:00
Ray Speth
1ba5f6b879 [Kinetics] Allow adding species after reactions for homogeneous kinetics 
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
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
4887775109 Eliminate unnecessary counter member variables 2015-12-01 15:54:55 -05:00
Ray Speth
f5ff849b47 Replace std::copy with simpler direct assignment where possible 2015-11-12 17:35:30 -05:00
Ray Speth
5e69a9949a Use ThermoPhase::RT() where convenient 2015-11-12 15:36:17 -05:00
Ray Speth
75b0c71044 Clean up comments in Kinetics 2015-11-09 17:59:22 -05:00
Ray Speth
a03f370cfd Make use of emplace and emplace_back methods 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
0b2c7b59b8 Replace printf with writelogf in all library code 2015-10-14 18:45:23 -04:00
Ray Speth
bfb20e1f50 Consistently use vector_fp and vector_int typedefs 2015-08-02 23:06:16 -04:00
Ray Speth
ceefc5ecb0 Consistently use ThermoPhase::RT() 2015-08-02 23:06:16 -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
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
6cc5652de6 Remove commented-out code 2015-07-20 17:20:46 -04:00
Ray Speth
bf2ceed60e Remove some leftover debugging ifdefs 2015-07-20 15:47:17 -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
b5b1e89814 [Kinetics] Move 'rmcVector' down to ElectrodeKinetics 2015-05-23 22:42:44 -04:00
Ray Speth
9e9f03288a [Kinetics] Implement modifyReaction for InterfaceKinetics 2015-05-08 11:07:41 -04:00
Ray Speth
14b2e8f5cf [Kinetics] Fix 'skip_undeclared_species' behavior 2015-05-06 21:14:58 -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
eb088793e6 [Kinetics] Fix indices used in calculating coverage-dependent rates 
The coverage dependent rate calculation is passed the array of coverages,
which include only the interface species, so the species index in the
interface phase is what is needed here.
 2015-04-26 11:42:21 -04:00
Ray Speth
ec1d7d7382 Fix compilier warnings about unused variables 2015-04-14 16:08:10 -04:00
Ray Speth
ecb6242b79 Fix spelling errors 2015-04-08 19:36:55 -04:00
Ray Speth
2e53890adf Minor cleanup of constructors and destructors 2015-02-26 21:58:42 +00:00
Ray Speth
cc17716182 Cleanup trailing whitespace 2015-02-26 21:52:52 +00:00
Ray Speth
4e99746457 [Kinetics] Allow explicit specification of the sticking species 2014-11-15 19:26:37 +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