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Report which family kinetics came from in comment.
For auto-generated trees, the reaction family was not reported in the kinetics comment. Now it is. (Also replaced some format() calls with f-strings)
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rmgpy/data/kinetics/rules.py

Lines changed: 7 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -367,20 +367,18 @@ def estimate_kinetics(self, template, degeneracy=1):
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kinetics = deepcopy(entry.data)
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if entry0 == entry:
370-
kinetics.comment = "Estimated from node {}".format(entry.label)
370+
kinetics.comment = f"Estimated from node {entry.label} in family {self.label.replace('/rules','')}."
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kinetics.A.value_si *= degeneracy
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if degeneracy > 1:
373-
kinetics.comment += "\n"
374-
kinetics.comment += "Multiplied by reaction path degeneracy {0}".format(degeneracy)
375-
return kinetics,entry
373+
kinetics.comment += f"\nMultiplied by reaction path degeneracy {degeneracy}"
374+
return kinetics, entry
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else:
377-
kinetics.comment = "Matched node {}\n".format(entry0.label)
378-
kinetics.comment += "Estimated from node {}".format(entry.label)
376+
kinetics.comment = f"Matched node {entry0.label}\n"
377+
kinetics.comment += f"Estimated from node {entry.label} in family {self.label.replace('/rules','')}."
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kinetics.A.value_si *= degeneracy
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if degeneracy > 1:
381-
kinetics.comment += "\n"
382-
kinetics.comment += "Multiplied by reaction path degeneracy {0}".format(degeneracy)
383-
return kinetics,None
380+
kinetics.comment += f"\nMultiplied by reaction path degeneracy {degeneracy}"
381+
return kinetics, None
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original_leaves = get_template_label(template)
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template_list = [template]

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