Skip to content

Commit

Permalink
F needs to be in element list.
Browse files Browse the repository at this point in the history
Otherwise when trying to make a sample molecule
with an F groupAtom, it fails (and crashes
with a segfault)
  • Loading branch information
rwest committed Jul 17, 2019
1 parent b75a5f9 commit 8f87035
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion rmgpy/molecule/atomtype.py
Expand Up @@ -665,7 +665,7 @@ def getFeatures(self):
atomTypes['F1s'].setActions(incrementBond=[], decrementBond=[], formBond=['F1s'], breakBond=['F1s'], incrementRadical=['F1s'], decrementRadical=['F1s'], incrementLonePair=[], decrementLonePair=[])

#these are ordered on priority of picking if we encounter a more general atomType for make
allElements=['H', 'C', 'O', 'N', 'S', 'Si', 'Cl', 'Ne', 'Ar', 'He', 'X']
allElements=['H', 'C', 'O', 'N', 'S', 'Si', 'Cl', 'F', 'Ne', 'Ar', 'He', 'X']
#list of elements that do not have more specific atomTypes
nonSpecifics=['H', 'He', 'Ne', 'Ar',]

Expand Down

0 comments on commit 8f87035

Please sign in to comment.