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Statmech group not found in methylformate example #179

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bbuesser opened this issue Feb 2, 2014 · 1 comment
Closed

Statmech group not found in methylformate example #179

bbuesser opened this issue Feb 2, 2014 · 1 comment

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@bbuesser
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bbuesser commented Feb 2, 2014

After fixing #176 I think we have now a different problem with the methylformate example. RMG crashes after finding the strange molecule being unable to locate statmech groups:

1 C 3Q 0 {3,S}
2 O 1 2 {3,S}
3 C 0 0 {1,S} {2,S} {4,D}
4 O 0 2 {3,D}

with the following message:

Traceback (most recent call last):
File "D:\MIT\code\RMG-Py\rmg.py", line 147, in
rmg.execute(args)
File "D:\MIT\code\RMG-Py\rmgpy\rmg\main.py", line 433, in execute
self.reactionModel.enlarge(objectsToEnlarge)
File "D:\MIT\code\RMG-Py\rmgpy\rmg\model.py", line 761, in enlarge
self.updateUnimolecularReactionNetworks(database)
File "D:\MIT\code\RMG-Py\rmgpy\rmg\model.py", line 1492, in updateUnimolecularReactionNetworks
network.update(self, database, self.pressureDependence)
File "D:\MIT\code\RMG-Py\rmgpy\rmg\pdep.py", line 498, in update
if not spec.hasStatMech(): spec.generateStatMech(database)
File "D:\MIT\code\RMG-Py\rmgpy\rmg\model.py", line 233, in generateStatMech
conformer = database.statmech.getStatmechData(molecule, self.thermo)
File "D:\MIT\code\RMG-Py\rmgpy\data\statmech.py", line 645, in getStatmechData
statmechModel = self.getStatmechDataFromGroups(molecule, thermoModel)
File "D:\MIT\code\RMG-Py\rmgpy\data\statmech.py", line 677, in getStatmechDataFromGroups
return self.groups.getStatmechData(molecule, thermoModel)
File "D:\MIT\code\RMG-Py\rmgpy\data\statmech.py", line 382, in getStatmechData
groupCount = self.getFrequencyGroups(molecule)
File "D:\MIT\code\RMG-Py\rmgpy\data\statmech.py", line 349, in getFrequencyGroups
node = self.__getNode(molecule, {'*':atom})
File "D:\MIT\code\RMG-Py\rmgpy\data\statmech.py", line 297, in __getNode
raise KeyError('Node not found in database.')
KeyError: 'Node not found in database.'

@bbuesser
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bbuesser commented Feb 4, 2014

This should be fixed with 0c79acb

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