Skip to content

Statmech group not found in methylformate example #179

@bbuesser

Description

@bbuesser

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.'

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions