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[Kinetics] Allow negative pre-exponential factor for falloff reactions #868

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merged 2 commits into from
Jun 19, 2020

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@speth speth commented Jun 18, 2020

If both the high and low rate coefficients for a falloff or chemically activated reaction are negative, then there is no problem evaluating the rate, so it can be allowed in the same cases where a negative rate would be allowed for an elementary reaction, i.e. if the presence of the negative pre-exponential factors has been explicitly declared.

This complements the change made for three-body reactions in #822.

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  • There is a clear use-case for this code change
  • The commit message has a short title & references relevant issues
  • Build passes (scons build & scons test) and unit tests address code coverage
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If both the high and low rate coefficients for a falloff or chemically
activated reaction are negative, then there is no problem evaluating the rate,
so it can be allowed in the same cases where a negative rate would be
allowed for an elementary reaction, i.e. if the presence of the negative
pre-exponential factors has been explicitly declared.
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codecov bot commented Jun 19, 2020

Codecov Report

Merging #868 into master will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #868   +/-   ##
=======================================
  Coverage   71.57%   71.57%           
=======================================
  Files         372      372           
  Lines       44503    44509    +6     
=======================================
+ Hits        31851    31858    +7     
+ Misses      12652    12651    -1     
Impacted Files Coverage Δ
include/cantera/kinetics/Reaction.h 100.00% <ø> (ø)
src/kinetics/Reaction.cpp 86.43% <100.00%> (+0.28%) ⬆️

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The changes from Cantera#803 regarding explicitly specifying the converted
output file didn't get included when this test was added in Cantera#822.
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I pushed a small change for the test function to use the return value from the convert() method. Otherwise, this looks good to me.

@speth speth merged commit 293b6e7 into Cantera:master Jun 19, 2020
@speth speth deleted the negative-A-falloff branch July 23, 2024 15:38
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2 participants