From 8f87035ecefc3a7ea153044f6bc2d6e566cd377b Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 17 Jul 2019 13:06:45 -0400 Subject: [PATCH] F needs to be in element list. Otherwise when trying to make a sample molecule with an F groupAtom, it fails (and crashes with a segfault) --- rmgpy/molecule/atomtype.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 1577fa511f2..3b37e06d83a 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -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',]