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Polynomial Ea coverage dependency #1495

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merged 4 commits into from
Jun 15, 2023
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jongyoonbae
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Changes proposed in this pull request

  • This PR will enable polynomial coverage dependency on activation energy for InterfaceRate on top of the current linear coverage dependency.
  • The current methods for linear coverage dependency remain unchanged when a surface reaction's E in coverage-dependencies is given as a scalar value.
  • When E is given as a list of four values, the 4th-order polynomial dependency is applied.
  • Accordingly, source code changes are made in InterfaceRate.cpp and InterfaceRate.h as well as additional documentations in InterfaceRate.h and reactions.rst are appended.
  • Lastly, an additional test routine is added to kineticsFromYaml.cpp with additional dummy coverage dependency parameters in surface-phases.yaml.

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Checklist

  • The pull request includes a clear description of this code change
  • Commit messages have short titles and reference relevant issues
  • Build passes (scons build & scons test) and unit tests address code coverage
  • Style & formatting of contributed code follows contributing guidelines
  • The pull request is ready for review

@jongyoonbae jongyoonbae changed the title Initial commit for polynomial Ea coverage dependency Polynomial Ea coverage dependency Jun 5, 2023
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codecov bot commented Jun 5, 2023

Codecov Report

Merging #1495 (6146cee) into main (952e465) will increase coverage by 0.00%.
The diff coverage is 73.17%.

@@           Coverage Diff           @@
##             main    #1495   +/-   ##
=======================================
  Coverage   70.25%   70.25%           
=======================================
  Files         375      375           
  Lines       58266    58292   +26     
  Branches    20807    20828   +21     
=======================================
+ Hits        40935    40955   +20     
- Misses      14348    14351    +3     
- Partials     2983     2986    +3     
Impacted Files Coverage Δ
src/kinetics/InterfaceRate.cpp 84.30% <68.57%> (-2.39%) ⬇️
include/cantera/kinetics/InterfaceRate.h 87.87% <100.00%> (ø)

... and 2 files with indirect coverage changes

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@speth speth left a comment

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Thanks for this contribution, @jongyoonbae. I think it generally looks good, and I just had a couple of minor comments on the implementation.

include/cantera/kinetics/InterfaceRate.h Outdated Show resolved Hide resolved
include/cantera/kinetics/InterfaceRate.h Outdated Show resolved Hide resolved
include/cantera/kinetics/InterfaceRate.h Outdated Show resolved Hide resolved
src/kinetics/InterfaceRate.cpp Outdated Show resolved Hide resolved
src/kinetics/InterfaceRate.cpp Outdated Show resolved Hide resolved
test/kinetics/kineticsFromYaml.cpp Outdated Show resolved Hide resolved
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Thanks for the updates, @jongyoonbae. I found just one spot where I think an update is needed.

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Thanks, @jongyoonbae! This looks good to me.

@speth speth merged commit ded75f4 into Cantera:main Jun 15, 2023
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2 participants