Commit bdf9cb95 authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Neglected to return bondedToAtom

parent 28c28ead
......@@ -589,6 +589,7 @@ class ForceField(object):
for (atom1, atom2) in topology.bonds():
bondedToAtom[atom1.index].add(atom2.index)
bondedToAtom[atom2.index].add(atom1.index)
return bondedToAtom
def getUnmatchedResidues(self, topology):
"""Return a list of Residue objects from specified topology for which no forcefield templates are available.
......@@ -648,7 +649,7 @@ class ForceField(object):
# Signature is the same as an existing residue; check connectivity.
template = ForceField._TemplateData(residue.name)
for atom in residue.atoms():
template.atoms.append(ForceField._TemplateAtomData(atom.name, None, atom.element))
template.atoms.append(ForceField._TemplateAtomData(atom.name, 'X', atom.element))
for (atom1,atom2) in residue.internal_bonds():
template.addBondByName(atom1.name, atom2.name)
residue_atoms = [ atom for atom in residue.atoms() ]
......
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