def report(self, simulation, state):
"""Generate a report.
Parameters:
- simulation (Simulation) The Simulation to generate a report for
- state (State) The current state of the simulation
"""
if self._nextModel == 0:
PDBxFile.writeHeader(simulation.topology, self._out)
self._nextModel += 1
PDBxFile.writeModel(simulation.topology, state.getPositions(), self._out, self._nextModel)
self._nextModel += 1
if hasattr(self._out, 'flush') and callable(self._out.flush):
self._out.flush()
def report(self, simulation, state):
"""Generate a report.
Parameters:
- simulation (Simulation) The Simulation to generate a report for
- state (State) The current state of the simulation
"""
if self._nextModel == 0:
PDBxFile.writeHeader(simulation.topology, self._out)
self._nextModel += 1
PDBxFile.writeModel(simulation.topology, state.getPositions(),
self._out, self._nextModel)
self._nextModel += 1
if hasattr(self._out, 'flush') and callable(self._out.flush):
self._out.flush()
def report(self, simulation, _):
"""Generate a report.
Parameters
----------
simulation : Simulation
The Simulation to generate a report for
_ : State
The current state of the simulation
"""
state = simulation.context.getState(getPositions=True, enforcePeriodicBox=self._enforcePeriodicBox)
if self._nextModel == 0:
PDBxFile.writeHeader(simulation.topology, self._out)
self._nextModel += 1
PDBxFile.writeModel(simulation.topology, state.getPositions(), self._out, self._nextModel)
self._nextModel += 1
if hasattr(self._out, 'flush') and callable(self._out.flush):
self._out.flush()
def report(self, simulation, _):
"""Generate a report.
Parameters
----------
simulation : Simulation
The Simulation to generate a report for
_ : State
The current state of the simulation
"""
state = simulation.context.getState(
getPositions=True, enforcePeriodicBox=self._enforcePeriodicBox)
if self._nextModel == 0:
PDBxFile.writeHeader(simulation.topology, self._out)
self._nextModel += 1
PDBxFile.writeModel(simulation.topology, state.getPositions(),
self._out, self._nextModel)
self._nextModel += 1
if hasattr(self._out, 'flush') and callable(self._out.flush):
self._out.flush()
