PDBReporter Class Reference

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

Inheritance diagram for PDBReporter:

List of all members.

Public Member Functions
def	__init__
	Create a PDBReporter.
def	describeNextReport
	Get information about the next report this object will generate.
def	report
	Generate a report.
def	__del__

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Detailed Description

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.

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Constructor & Destructor Documentation

def __init__	(		self,
			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

def __del__

(

self

)

Reimplemented in PDBxReporter.

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Member Function Documentation

def describeNextReport	(		self,
			simulation
	)

Get information about the next report this object will generate.

Parameters:

simulation

(Simulation) The Simulation to generate a report for

Returns:

(tuple) 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.

def report	(		self,
			simulation,
			state
	)

Generate a report.

Parameters:

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

Reimplemented in PDBxReporter.

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The documentation for this class was generated from the following file:

• pdbreporter.py