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Added a raise DatabaseError to thermo.py
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to avoid infinite looping incase a thermo pointer is corrupt
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alongd authored and amarkpayne committed Aug 25, 2017
1 parent 3c83a90 commit 64f7535
Showing 1 changed file with 6 additions and 3 deletions.
9 changes: 6 additions & 3 deletions rmgpy/data/thermo.py
Original file line number Diff line number Diff line change
Expand Up @@ -1738,13 +1738,16 @@ def __addGroupThermoData(self, thermoData, database, molecule, atom):
if node is None:
raise DatabaseError('Unable to determine thermo parameters for {0}: no data for node {1} or any of its ancestors.'.format(molecule, node0) )

data = node.data; comment = node.label
while isinstance(data, basestring) and data is not None:
for entry in database.entries.values():
data = node.data
comment = node.label
while isinstance(data, basestring):
for entry in database.entries.itervalues():
if entry.label == data:
data = entry.data
comment = entry.label
break
else:
raise DatabaseError("Node {0} points to a non-existant group called {1} in database: {2}".format(node.label, data, database.label))
data.comment = '{0}({1})'.format(database.label, comment)

# This code prints the hierarchy of the found node; useful for debugging
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