Merge pull request #2374 from Olllom/dcdfix

set currentStep in DCDReporter

Merge pull request #2374 from Olllom/dcdfix
set currentStep in DCDReporter
bc821ce1 · peastman · GitHub · 3e532275 · a8846c09 · bc821ce1
Unverified Commit bc821ce1 authored Aug 20, 2019 by peastman Committed by GitHub Aug 20, 2019
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wrappers/python/simtk/openmm/app/dcdreporter.py wrappers/python/simtk/openmm/app/dcdreporter.py +4 -1

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--- a/wrappers/python/simtk/openmm/app/dcdreporter.py
+++ b/wrappers/python/simtk/openmm/app/dcdreporter.py
@@ -101,7 +101,10 @@ class DCDReporter(object):
        """

        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())

    def __del__(self):