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Commit 79261f4c authored by Rafal P. Wiewiora's avatar Rafal P. Wiewiora
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add missing types to _matchAmberImproper

parent 50c07938
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Showing with 7 additions and 4 deletions
wrappers/python/simtk/openmm/app/forcefield.py
View file @ 79261f4c
...@@ -1736,7 +1736,10 @@ def _createResidueTemplate(residue): ...@@ -1736,7 +1736,10 @@ def _createResidueTemplate(residue):
template.addExternalBondByName(atom2.name) template.addExternalBondByName(atom2.name)
return template return template
def _matchAmberImproper(torsion, data, hasWildcard): def _matchAmberImproper(types, torsion, data, hasWildcard):
t2 = types[0]
t3 = types[1]
t4 = types[2]
# topology atom indexes # topology atom indexes
a2 = torsion[t2[1]] a2 = torsion[t2[1]]
a3 = torsion[t3[1]] a3 = torsion[t3[1]]
...@@ -2051,7 +2054,7 @@ class PeriodicTorsionGenerator(object): ...@@ -2051,7 +2054,7 @@ class PeriodicTorsionGenerator(object):
match = (a1, a2, torsion[0], torsion[t4[1]], tordef) match = (a1, a2, torsion[0], torsion[t4[1]], tordef)
break break
elif tordef.ordering == 'amber': elif tordef.ordering == 'amber':
match = _matchAmberImproper(torsion, data, hasWildcard) match = _matchAmberImproper((t2, t3, t4), torsion, data, hasWildcard)
break break
if match is not None: if match is not None:
(a1, a2, a3, a4, tordef) = match (a1, a2, a3, a4, tordef) = match
...@@ -2171,7 +2174,7 @@ class RBTorsionGenerator(object): ...@@ -2171,7 +2174,7 @@ class RBTorsionGenerator(object):
match = (torsion[0], torsion[t2[1]], torsion[t3[1]], torsion[t4[1]], tordef) match = (torsion[0], torsion[t2[1]], torsion[t3[1]], torsion[t4[1]], tordef)
break break
elif tordef.ordering == 'amber': elif tordef.ordering == 'amber':
match = _matchAmberImproper(torsion, data, hasWildcard) match = _matchAmberImproper((t2, t3, t4), torsion, data, hasWildcard)
break break
if match is not None: if match is not None:
(a1, a2, a3, a4, tordef) = match (a1, a2, a3, a4, tordef) = match
...@@ -2740,7 +2743,7 @@ class CustomTorsionGenerator(object): ...@@ -2740,7 +2743,7 @@ class CustomTorsionGenerator(object):
match = (torsion[0], torsion[t2[1]], torsion[t3[1]], torsion[t4[1]], tordef) match = (torsion[0], torsion[t2[1]], torsion[t3[1]], torsion[t4[1]], tordef)
break break
elif tordef.ordering == 'amber': elif tordef.ordering == 'amber':
match = _matchAmberImproper(torsion, data, hasWildcard) match = _matchAmberImproper((t2, t3, t4), torsion, data, hasWildcard)
break break
if match is not None: if match is not None:
(a1, a2, a3, a4, tordef) = match (a1, a2, a3, a4, tordef) = match
......
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