Commit ee1323b9 authored by Robert McGibbon's avatar Robert McGibbon
Browse files

Bugfix: dms.positions should be a Quantity(list(Vec3)), not a list(Quantity(Vec3))

parent 552544ab
...@@ -146,11 +146,12 @@ class DesmondDMSFile(object): ...@@ -146,11 +146,12 @@ class DesmondDMSFile(object):
atomName = atomReplacements[atomName] atomName = atomReplacements[atomName]
atoms[atomId] = top.addAtom(atomName, elem, r) atoms[atomId] = top.addAtom(atomName, elem, r)
positions.append(mm.Vec3(x, y, z)*angstrom) positions.append(mm.Vec3(x, y, z))
for p0, p1 in self._conn.execute('SELECT p0, p1 FROM bond'): for p0, p1 in self._conn.execute('SELECT p0, p1 FROM bond'):
top.addBond(atoms[p0], atoms[p1]) top.addBond(atoms[p0], atoms[p1])
positions = positions*angstroms
return top, positions return top, positions
def createSystem(self, nonbondedMethod=ff.NoCutoff, nonbondedCutoff=1.0*nanometer, def createSystem(self, nonbondedMethod=ff.NoCutoff, nonbondedCutoff=1.0*nanometer,
......
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