XTCReporter

class openmm.app.xtcreporter.XTCReporter(file, reportInterval, append=False, enforcePeriodicBox=None)

XTCReporter outputs a series of frames from a Simulation to a XTC file.

To use it, create a XTCReporter, then add it to the Simulation’s list of reporters.

__init__(file, reportInterval, append=False, enforcePeriodicBox=None)

Create a XTCReporter.

Parameters
  • file (string) – The file to write to

  • reportInterval (int) – The interval (in time steps) at which to write frames

  • append (bool=False) – If True, open an existing XTC file to append to. If False, create a new file.

  • enforcePeriodicBox (bool) – Specifies whether particle positions should be translated so the center of every molecule lies in the same periodic box. If None (the default), it will automatically decide whether to translate molecules based on whether the system being simulated uses periodic boundary conditions.

Methods

__init__(file, reportInterval[, append, …])

Create a XTCReporter.

describeNextReport(simulation)

Get information about the next report this object will generate.

report(simulation, state)

Generate a report.

describeNextReport(simulation)

Get information about the next report this object will generate.

Parameters

simulation (Simulation) – The Simulation to generate a report for

Returns

A dictionary describing the required information for the next report

Return type

dict

report(simulation, state)

Generate a report.

Parameters
  • simulation (Simulation) – The Simulation to generate a report for

  • state (State) – The current state of the simulation