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Must apply verbose comments to kinetics that are averaged in estimateKinetics()
For rate rules that get created during fillRulesByAveragingUp, the kinetics comments retain verbose information about kinetic sources. However, if averaging is performed during the selection of best kinetics in estimateKinetics(), this information was not retained, so it must be added here.
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rmgpy/data/kinetics/rules.py

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@@ -636,6 +636,13 @@ def getTemplateLabel(template):
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else:
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# We found one or more results! Let's average them together
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kinetics = self.__getAverageKinetics([k for k, t in kineticsList])
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# Unlike in the case of a single rule, the verbose comments for averaging are lost unless they are
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# appended in the following lines. Verbose comments are filtered out in
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# rmgpy.rmg.model.CoreEdgeReactionModel.generateKinetics
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kinetics.comment = 'Average of ({0})'.format(
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' + '.join(k.comment if k.comment != '' else ';'.join(g.label for g in t) for k, t in kineticsList))
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kinetics.comment +='\n'
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# Append standard portion of kinetics comments that appear in non-verbose mode.
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kinetics.comment += 'Estimated using average of templates {0}'.format(
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' + '.join([getTemplateLabel(t) for k, t in kineticsList]),
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)

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