OpenMM
 All Classes Namespaces Functions Variables Pages
PDBReporter Class Reference

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

+ Inheritance diagram for PDBReporter:

Public Member Functions

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

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.

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

References PDBReporter._nextModel, PDBReporter._out, DCDReporter._out, PDBReporter._reportInterval, DCDReporter._reportInterval, PDBReporter._topology, and DCDFile._topology.

def __del__ (   self)

References PDBReporter._out, DCDReporter._out, PDBReporter._topology, and DCDFile._topology.

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
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.

References PDBReporter._reportInterval, and DCDReporter._reportInterval.

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

References PDBReporter._nextModel, PDBReporter._out, DCDReporter._out, PDBReporter._topology, and DCDFile._topology.


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