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"openmmapi/src/CustomGBForceImpl.cpp" did not exist on "a138663d61116c35f1358ca0e6a49cf2782d1509"
Commit a8846c09 authored by Andreas Krämer's avatar Andreas Krämer
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set currentStep in DCDReporter

parent 3e532275
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wrappers/python/simtk/openmm/app/dcdreporter.py
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...@@ -101,7 +101,10 @@ class DCDReporter(object): ...@@ -101,7 +101,10 @@ 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._append) self._dcd = DCDFile(
self._out, simulation.topology, simulation.integrator.getStepSize(),
simulation.currentStep, self._reportInterval, self._append
)
self._dcd.writeModel(state.getPositions(), periodicBoxVectors=state.getPeriodicBoxVectors()) self._dcd.writeModel(state.getPositions(), periodicBoxVectors=state.getPeriodicBoxVectors())
def __del__(self): def __del__(self):
......
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