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Commit dfdffc7e authored by Peter Eastman's avatar Peter Eastman
Browse files

Fixed exception in Modeller.addSolvent()

parent bf1f6f32
...@@ -271,7 +271,7 @@ class Modeller(object): ...@@ -271,7 +271,7 @@ class Modeller(object):
maxSize = max(max((pos[i] for pos in self.positions))-min((pos[i] for pos in self.positions)) for i in range(3)) maxSize = max(max((pos[i] for pos in self.positions))-min((pos[i] for pos in self.positions)) for i in range(3))
box = (maxSize+2*padding)*Vec3(1, 1, 1) box = (maxSize+2*padding)*Vec3(1, 1, 1)
else: else:
box = topology.getUnitCellDimensions() box = self.topology.getUnitCellDimensions()
if box is None: if box is None:
raise ValueError('Neither the box size nor padding was specified, and the Topology does not define unit cell dimensions') raise ValueError('Neither the box size nor padding was specified, and the Topology does not define unit cell dimensions')
box = box.value_in_unit(nanometer) box = box.value_in_unit(nanometer)
......
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