PDBReporter

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

PDBReporter outputs a series of frames from a Simulation to a PDB file.

To use it, create a PDBReporter, 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.

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

__delattr__

x.__delattr__(‘name’) <==> del x.name

__format__()

default object formatter

__getattribute__

x.__getattribute__(‘name’) <==> x.name

__hash__

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

__setattr__

x.__setattr__(‘name’, value) <==> x.name = value

__sizeof__() → int

size of object in memory, in bytes

__str__