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

da9a3547 · Peter Eastman · 63909299 · da9a3547
Commit da9a3547 authored Mar 13, 2012 by Peter Eastman
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wrappers/python/simtk/openmm/app/amberprmtopfile.py wrappers/python/simtk/openmm/app/amberprmtopfile.py +5 -0

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--- a/wrappers/python/simtk/openmm/app/amberprmtopfile.py
+++ b/wrappers/python/simtk/openmm/app/amberprmtopfile.py
@@ -72,6 +72,11 @@ class AmberPrmtopFile(object):
            top.addBond(bond[0], bond[1])
        for bond in prmtop.getBondsNoH():
            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,
                     constraints=None, rigidWater=True, implicitSolvent=None, removeCMMotion=True):