Closed nateharms closed 2 years ago
Merging #86 into master will increase coverage by
1.27%
. The diff coverage is94.50%
.
@@ Coverage Diff @@
## master #86 +/- ##
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+ Coverage 65.33% 66.61% +1.27%
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Files 27 27
Lines 4832 5026 +194
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+ Hits 3157 3348 +191
- Misses 1675 1678 +3
Impacted Files | Coverage Δ | |
---|---|---|
autotst/species.py | 72.48% <86.66%> (+0.34%) |
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autotst/calculator/statmech.py | 79.94% <93.70%> (+7.64%) |
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autotst/calculator/statmech_test.py | 96.19% <100.00%> (+1.59%) |
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autotst/species_test.py | 98.86% <100.00%> (+0.12%) |
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autotst/reaction.py | 82.38% <0.00%> (+0.58%) |
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autotst/data/inputoutput.py | 68.64% <0.00%> (+3.38%) |
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This PR makes use of Cohen's hindered rotor approximations from his 1989 paper "Predicting the Preexponential Temperature Dependence of Bimolecular Metathesis Reaction Rate Coefficients using Transition State Theory" as a post-processing step when determining kinetics. This approximation essentially removed the RRHO contribution to the rate expression and includes the 1DHR contribution to the rate constant. This works by using an estimate of the barrier height and the calculated free rotor partition function to determine the RRHO and 1DHR contributions over a set of temperatures and either multiplies or divides the contribution by the original rate expression.