parmed.openmm.ProgressReporter

class parmed.openmm.ProgressReporter(**kwargs)

A class that prints out a progress report of how much MD (or minimization) has been done, how fast the simulation is running, and how much time is left (similar to the mdinfo file in Amber)

Parameters

fstr

The file name of the progress report file (overwritten each time)

reportIntervalint

The step interval between which to write frames

totalStepsint

The total number of steps that will be run in the simulation (used to estimate time remaining)

potentialEnergybool, optional

Whether to print the potential energy (default True)

kineticEnergybool, optional

Whether to print the kinetic energy (default True)

totalEnergybool, optional

Whether to print the total energy (default True)

temperaturebool, optional

Whether to print the system temperature (default True)

volumebool, optional

Whether to print the system volume (default False)

densitybool, optional

Whether to print the system density (default False)

systemMassfloat or unit.Quantity

The mass of the system used when reporting density (useful in instances where masses are set to 0 to constrain their positions)

Notes

In addition to the above, ProgressReporter also accepts arguments for StateDataReporter

Methods

describeNextReport(simulation)	Get information about the next report this object will generate.
finalize()	Closes any open file
report(simulation, state)	Generate a report and predict the time to completion (and current/overall MD performance)

__init__(f, reportInterval, totalSteps, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=False, volume=False, density=False, systemMass=None, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(f, reportInterval, totalSteps[, …])	Initialize self.
describeNextReport(simulation)	Get information about the next report this object will generate.
finalize()	Closes any open file
report(simulation, state)	Generate a report and predict the time to completion (and current/overall MD performance)