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Write comments with thermo and reaction sources to Arkane pdep output…
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mjohnson541 committed Apr 9, 2019
1 parent da04a6a commit ccbfef9
Showing 1 changed file with 18 additions and 1 deletion.
19 changes: 18 additions & 1 deletion arkane/pdep.py
Original file line number Diff line number Diff line change
Expand Up @@ -455,7 +455,24 @@ def save(self, outputFile):
Plist = self.Plist.value_si
Tcount = Tlist.shape[0]
Pcount = Plist.shape[0]


f.write("#Thermo used: \n")
spcs = []
for rxn in self.network.pathReactions:
spcs.extend(rxn.reactants)
spcs.extend(rxn.products)
for spc in spcs:
if spc.thermo:
f.write("#"+spc.label+" SMILES: "+spc.molecule[0].toSMILES()+"\n")
f.write("#"+spc.thermo.comment+"\n")
f.write("\n#Path Reactions used: \n")
for rxn in self.network.pathReactions:
if rxn.kinetics:
f.write("#"+str(rxn)+"\n")
for s in rxn.kinetics.comment.split("\n"):
f.write("#"+s+"\n")
f.write("\n")

count = 0
printed_reactions = [] # list of rxns already printed
for prod in range(Nprod):
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