molsysmt.thirds.openmm.reporters.StructuresDictReporter

class molsysmt.thirds.openmm.reporters.StructuresDictReporter(reportInterval, time=True, coordinates=True, velocities=False, potentialEnergy=False, kineticEnergy=False, totalEnergy=False, temperature=False, box=False, includeInitialContext=True)

OpenMM reporter emitting data into MolSysMT StructuresDict objects.

__init__(reportInterval, time=True, coordinates=True, velocities=False, potentialEnergy=False, kineticEnergy=False, totalEnergy=False, temperature=False, box=False, includeInitialContext=True)

Methods

__init__(reportInterval[, time, ...])
describeNextReport(simulation)
finalize()
report(simulation, state)