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Added hardcoding of Substitution_O reaction family.
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Since Substitution_O is its own reverse, the atom labels of *2 and *3
need to be swapped after applying the reaction recipe, or else the
reverse kinetics will not be estimatable. This will manifest as a large
number of errors of the form "ERROR: Couldn't find the rate constant for
reaction:" in the log. (Naturally, RMG will just merrily continue even
after hitting this supposed "error".)

Closes #276.
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jwallen committed Nov 19, 2012
1 parent dddbb7b commit 6d3d824
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion source/RMG/jing/rxn/TemplateReaction.java
Original file line number Diff line number Diff line change
Expand Up @@ -301,7 +301,7 @@ else if (n4 != null)
// RMG expects to find *1 and *2 in the same ChemGraph (for this rxn family)
// but will instead find *1 and *3 in the same ChemGraph (if we've reached this far)
// Need to switch *2 and *3
else if (k == null && rRT.name.equals("substitutionS")) {
else if (k == null && (rRT.name.equals("substitutionS") || rRT.name.equals("Substitution_O"))) {
ChemGraph cg1 = ((ChemGraph) fproduct.get(0));
ChemGraph cg2 = ((ChemGraph) fproduct.get(1));
Graph g1 = cg1.getGraph();
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