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hitting rate_rule with rank4 when training reaction valid #199

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goldmanm opened this issue Jul 18, 2017 · 0 comments
Open

hitting rate_rule with rank4 when training reaction valid #199

goldmanm opened this issue Jul 18, 2017 · 0 comments

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@goldmanm
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I encountered this potential issue when deciding precedence of rate rules and training reactions.

This reaction C=C + C=C[CH2] -> C=CCC[CH2] hits node [Cds-HH_Cds-HH;CsJ-CdHH] in R_Addition_MultipleBond. For this reaction & node, there is a training reaction for it, and two rate rules. If none of the atoms are isotopically labeled, it obtains the training reaction. If an atom is labeled, then it gets the rate rule (which is all as expected).

The rate rule with higher rank of 4 has the comment "Aaron Vandeputte GAVs CBS-QB3", which leads me to think it should be less trusted than the training reaction. However, the algorithm uses the rank 4 rate rule instead of the training reaction, which does not seem like the ideal kinetics choice.

goldmanm added a commit to goldmanm/RMG-database that referenced this issue Jul 18, 2017
this rate rule was conficting with a more sensible training reaction
for the same node, so it was removed. This is described more in
RMG-databases issue ReactionMechanismGenerator#199
goldmanm added a commit to goldmanm/RMG-database that referenced this issue Jul 19, 2017
this rate rule was conficting with a more sensible training reaction
for the same node, so it was removed. This is described more in
RMG-databases issue ReactionMechanismGenerator#199
goldmanm added a commit that referenced this issue Aug 24, 2017
this rate rule was conficting with a more sensible training reaction
for the same node, so it was removed. This is described more in
RMG-databases issue #199
goldmanm added a commit that referenced this issue Feb 8, 2018
this rate rule was conficting with a more sensible training reaction
for the same node, so it was removed. This is described more in
RMG-databases issue #199
goldmanm added a commit that referenced this issue Feb 8, 2018
this rate rule was conficting with a more sensible training reaction
for the same node, so it was removed. This is described more in
RMG-databases issue #199
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