# PDBxReporter¶

class simtk.openmm.app.pdbreporter.PDBxReporter(file, reportInterval)

PDBxReporter outputs a series of frames from a Simulation to a PDBx/mmCIF file.

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

__init__(file, reportInterval)

Create a PDBReporter.

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 PDBReporter. describeNextReport(simulation) Get information about the next report this object will generate. report(simulation, state) Generate a report.
report(simulation, state)

Generate a report.

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

Get information about the next report this object will generate.

Parameters: simulation (Simulation) – The Simulation to generate a report for 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. tuple