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Commit f3ce6720 authored by peastman's avatar peastman
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Fixed failing test case

parent ff55a3a0
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Showing with 2 additions and 2 deletions
wrappers/python/simtk/openmm/app/modeller.py
View file @ f3ce6720
...@@ -1006,7 +1006,7 @@ class Modeller(object): ...@@ -1006,7 +1006,7 @@ class Modeller(object):
signature = _createResidueSignature([atom.element for atom in residue.atoms()]) signature = _createResidueSignature([atom.element for atom in residue.atoms()])
if signature in forcefield._templateSignatures: if signature in forcefield._templateSignatures:
for t in forcefield._templateSignatures[signature]: for t in forcefield._templateSignatures[signature]:
if _matchResidue(residue, t, bondedToAtom) is not None: if _matchResidue(residue, t, bondedToAtom, False) is not None:
matchFound = True matchFound = True
if matchFound: if matchFound:
# Just copy the residue over. # Just copy the residue over.
...@@ -1025,7 +1025,7 @@ class Modeller(object): ...@@ -1025,7 +1025,7 @@ class Modeller(object):
if signature in forcefield._templateSignatures: if signature in forcefield._templateSignatures:
for t in forcefield._templateSignatures[signature]: for t in forcefield._templateSignatures[signature]:
if t in templatesNoEP: if t in templatesNoEP:
matches = _matchResidue(residueNoEP, templatesNoEP[t], bondedToAtomNoEP) matches = _matchResidue(residueNoEP, templatesNoEP[t], bondedToAtomNoEP, False)
if matches is not None: if matches is not None:
template = t; template = t;
# Record the corresponding atoms. # Record the corresponding atoms.
......
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