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Commit ada8f2ee authored by peastman's avatar peastman
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Merge pull request #1512 from swails/fixdcd 

Fix periodic box vector writing in the DCD reporter
parents bf11baa7 8c27e63e
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wrappers/python/simtk/openmm/app/dcdreporter.py
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...@@ -88,8 +88,7 @@ class DCDReporter(object): ...@@ -88,8 +88,7 @@ class DCDReporter(object):
if self._dcd is None: if self._dcd is None:
self._dcd = DCDFile(self._out, simulation.topology, simulation.integrator.getStepSize(), 0, self._reportInterval) self._dcd = DCDFile(self._out, simulation.topology, simulation.integrator.getStepSize(), 0, self._reportInterval)
a,b,c = state.getPeriodicBoxVectors() self._dcd.writeModel(state.getPositions(), periodicBoxVectors=state.getPeriodicBoxVectors())
self._dcd.writeModel(state.getPositions(), mm.Vec3(a[0].value_in_unit(nanometer), b[1].value_in_unit(nanometer), c[2].value_in_unit(nanometer))*nanometer)
def __del__(self): def __del__(self):
self._out.close() self._out.close()
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