Commit a999f33b authored by Rafal P. Wiewiora's avatar Rafal P. Wiewiora
Browse files

update ordering parameter handling

parent 0b5562ac
...@@ -2015,12 +2015,10 @@ class PeriodicTorsionGenerator(object): ...@@ -2015,12 +2015,10 @@ class PeriodicTorsionGenerator(object):
def registerImproperTorsion(self, parameters, ordering='default'): def registerImproperTorsion(self, parameters, ordering='default'):
torsion = self.ff._parseTorsion(parameters) torsion = self.ff._parseTorsion(parameters)
if torsion is not None: if torsion is not None:
if ordering == 'default': if ordering in ['default', 'charmm', 'amber']:
pass
elif ordering == 'amber':
torsion.ordering = ordering torsion.ordering = ordering
else: else:
raise ValueError('Illegal ordering type for improper torsion %s' % torsion) raise ValueError('Illegal ordering type %s for improper torsion %s' % (ordering, torsion))
self.improper.append(torsion) self.improper.append(torsion)
@staticmethod @staticmethod
...@@ -2093,7 +2091,7 @@ class RBTorsion(object): ...@@ -2093,7 +2091,7 @@ class RBTorsion(object):
if ordering in ['default', 'charmm', 'amber']: if ordering in ['default', 'charmm', 'amber']:
self.ordering = ordering self.ordering = ordering
else: else:
raise ValueError('Illegal ordering type for RBTorsion (%s,%s,%s,%s)' % (types[0], types[1], types[2], types[3])) raise ValueError('Illegal ordering type %s for RBTorsion (%s,%s,%s,%s)' % (ordering, types[0], types[1], types[2], types[3]))
## @private ## @private
class RBTorsionGenerator(object): class RBTorsionGenerator(object):
...@@ -2623,7 +2621,7 @@ class CustomTorsion(object): ...@@ -2623,7 +2621,7 @@ class CustomTorsion(object):
if ordering in ['default', 'charmm', 'amber']: if ordering in ['default', 'charmm', 'amber']:
self.ordering = ordering self.ordering = ordering
else: else:
raise ValueError('Illegal ordering type for CustomTorsion (%s,%s,%s,%s)' % (types[0], types[1], types[2], types[3])) raise ValueError('Illegal ordering type %s for CustomTorsion (%s,%s,%s,%s)' % (ordering, types[0], types[1], types[2], types[3]))
## @private ## @private
class CustomTorsionGenerator(object): class CustomTorsionGenerator(object):
......
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