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Proof-of-concept: Modify reaction rates in memory#1051

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ischoegl wants to merge 6 commits intoCantera:mainfrom
ischoegl:modify-rates-in-memory
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Proof-of-concept: Modify reaction rates in memory#1051
ischoegl wants to merge 6 commits intoCantera:mainfrom
ischoegl:modify-rates-in-memory

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@ischoegl ischoegl commented Jun 8, 2021 •
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Changes proposed in this pull request

This PR builds on #995 (and will be rebased once #995 is merged, i.e. 80ish commits are not specific to this PR).

  • Allow for modifications of rate parameters without having to 'modify' reactions
  • Proof-of-concept implemented for ArrheniusRate

Addresses Cantera/enhancements#87.

If applicable, provide an example illustrating new features this pull request is introducing

In [1]: import cantera as ct
   ...: rxn = gas.reaction(0)
   ...: rxn
Out[1]: <ElementaryReaction: H2 + O <=> H + OH>

In [2]: gas.forward_rate_constants
Out[2]: 
array([5.19544737e+03, 1.34865000e+07, 2.55079922e+09, 4.25372812e+01,
       5.48180502e+06, 0.00000000e+00, 3.00385071e-09, 3.82748853e+09,
       5.81796100e+17, 1.93894637e+14, 9.91318424e+06])

In [3]: A = rxn.rate.pre_exponential_factor
   ...: A
Out[3]: 38.7

In [4]: rxn.rate.pre_exponential_factor = 2 * A
   ...: gas.reaction(0).rate.pre_exponential_factor
Out[4]: 77.4000015258789

In [5]: gas.forward_rate_constants
Out[5]: 
array([1.03908950e+04, 1.34865000e+07, 2.55079922e+09, 4.25372812e+01,
       5.48180502e+06, 0.00000000e+00, 3.00385071e-09, 3.82748853e+09,
       5.81796100e+17, 1.93894637e+14, 9.91318424e+06])

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

@ischoegl ischoegl marked this pull request as draft June 8, 2021 14:53
@ischoegl ischoegl force-pushed the modify-rates-in-memory branch from 68feb32 to 7df3519 Compare June 8, 2021 17:18
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codecov bot commented Jun 8, 2021 •
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Codecov Report

Merging #1051 (602111b) into main (ec85c24) will decrease coverage by 0.24%.
The diff coverage is 69.41%.

❗ Current head 602111b differs from pull request most recent head 2e73274. Consider uploading reports for the commit 2e73274 to get more accurate results
Impacted file tree graph

@@            Coverage Diff             @@
##             main    #1051      +/-   ##
==========================================
- Coverage   65.35%   65.10%   -0.25%     
==========================================
  Files         315      315              
  Lines       45995    45320     -675     
  Branches    19531    19257     -274     
==========================================
- Hits        30060    29507     -553     
+ Misses      13443    13343     -100     
+ Partials     2492     2470      -22
Impacted Files Coverage Δ
include/cantera/kinetics/MultiRateBase.h 100.00% <ø> (ø)
include/cantera/kinetics/MultiRate.h 67.79% <51.72%> (-14.23%) ⬇️
src/kinetics/Arrhenius.cpp 90.47% <55.55%> (+0.05%) ⬆️
include/cantera/kinetics/Arrhenius.h 94.36% <60.00%> (-5.64%) ⬇️
include/cantera/kinetics/RxnRates.h 82.84% <75.00%> (ø)
src/kinetics/BulkKinetics.cpp 88.52% <83.33%> (ø)
include/cantera/kinetics/Custom.h 85.71% <100.00%> (ø)
include/cantera/kinetics/Falloff.h 77.98% <100.00%> (ø)
include/cantera/kinetics/ReactionRate.h 90.19% <100.00%> (+3.70%) ⬆️
src/kinetics/GasKinetics.cpp 84.65% <0.00%> (-4.35%) ⬇️
... and 27 more

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@ischoegl ischoegl force-pushed the modify-rates-in-memory branch 2 times, most recently from 81a7d90 to 1c56d0a Compare June 12, 2021 15:52
@ischoegl ischoegl marked this pull request as ready for review June 12, 2021 16:09
@ischoegl ischoegl requested a review from a team June 12, 2021 16:09
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@ischoegl ischoegl mentioned this pull request Jun 15, 2021
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@ischoegl ischoegl mentioned this pull request Jul 21, 2021
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@ischoegl ischoegl marked this pull request as draft August 6, 2021 00:07
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ischoegl commented Aug 6, 2021

Setting this back to draft as it will require rebasing due to merge conflicts with #1061

@ischoegl ischoegl mentioned this pull request Aug 22, 2021
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ischoegl commented Aug 24, 2021

As anticipated, the PR now has merge conflicts after #1061 was merged (which curiously don't show up here). I moved 'easy' modifications to #1088, as the rest will likely require some discussion.

@ischoegl ischoegl mentioned this pull request Oct 14, 2021
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@ischoegl ischoegl force-pushed the modify-rates-in-memory branch 2 times, most recently from 602111b to 13f8d29 Compare January 6, 2022 21:32
@ischoegl ischoegl changed the title Modify reaction rates in memory (new framework only) Proof-of-concept: Modify reaction rates in memory Jan 6, 2022
@ischoegl ischoegl marked this pull request as ready for review January 6, 2022 22:22
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ischoegl commented Jan 6, 2022

@speth ... I rebased the PR now that major updates based on #1101 are settling down. At the moment, modifications are only implemented for ArrheniusRate.

@ischoegl ischoegl marked this pull request as draft January 14, 2022 18:14
@ischoegl ischoegl force-pushed the modify-rates-in-memory branch from 13f8d29 to a7ca5d1 Compare January 15, 2022 00:31
@ischoegl ischoegl force-pushed the modify-rates-in-memory branch from a7ca5d1 to 2e73274 Compare January 15, 2022 03:05
@ischoegl ischoegl marked this pull request as ready for review January 15, 2022 03:26
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ischoegl commented Jan 31, 2022

Closing as this feature is likely premature.

@ischoegl ischoegl closed this Jan 31, 2022
This was referenced Mar 6, 2022
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