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Added a raise DatabaseError to thermo.py #1180

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Merged
mliu49 merged 2 commits into from
Aug 28, 2017
Merged

Added a raise DatabaseError to thermo.py #1180

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97ee50f
Added a raise DatabaseError to thermo.py
alongd Jun 5, 2017
a408978
Add Loop Counter to __addGroupThermoData
amarkpayne Aug 28, 2017
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16 changes: 13 additions & 3 deletions rmgpy/data/thermo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1738,13 +1738,23 @@ 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
loop_count = 0
while isinstance(data, basestring):
loop_count += 1
if loop_count > 100:
raise DatabaseError("Maximum iterations reached while following thermo group data pointers. A circular"
" reference may exist. Last node was {0} pointing to group called {1} in "
"database {2}".format(node.label, data, database.label))

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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