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Commit da9a3547 authored by Peter Eastman's avatar Peter Eastman
Browse files

Fixed bug where tuples would sometimes turn into lists when changing their units

parent 63909299
...@@ -72,6 +72,11 @@ class AmberPrmtopFile(object): ...@@ -72,6 +72,11 @@ class AmberPrmtopFile(object):
top.addBond(bond[0], bond[1]) top.addBond(bond[0], bond[1])
for bond in prmtop.getBondsNoH(): for bond in prmtop.getBondsNoH():
top.addBond(bond[0], bond[1]) top.addBond(bond[0], bond[1])
# Set the periodic box size.
if prmtop.getIfBox():
top.setUnitCellDimensions(tuple(x.value_in_unit(unit.nanometer) for x in prmtop.getBoxBetaAndDimensions()[1:4])*unit.nanometer)
def createSystem(self, nonbondedMethod=ff.NoCutoff, nonbondedCutoff=1.0*unit.nanometer, def createSystem(self, nonbondedMethod=ff.NoCutoff, nonbondedCutoff=1.0*unit.nanometer,
constraints=None, rigidWater=True, implicitSolvent=None, removeCMMotion=True): constraints=None, rigidWater=True, implicitSolvent=None, removeCMMotion=True):
......
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