DCDReporter

class simtk.openmm.app.dcdreporter.DCDReporter(file, reportInterval)

DCDReporter outputs a series of frames from a Simulation to a DCD file.

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

__init__(file, reportInterval)

Create a DCDReporter.

Parameters:

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

Methods

__init__(file, reportInterval)	Create a DCDReporter.
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 five element tuple. The first element is the number of steps until the next report. The remaining elements specify whether that report will require positions, velocities, forces, and energies respectively. Return type:tuple

report(simulation, state)

Generate a report.

Parameters:

• simulation (Simulation) – The Simulation to generate a report for
• state (State) – The current state of the simulation