Package ffx.algorithms.mc

Class MCLoop

java.lang.Object

ffx.algorithms.mc.MCLoop

All Implemented Interfaces:

MonteCarloListener

public class MCLoop
extends Object
implements MonteCarloListener

MCLoop class.

Author:

Armin Avdic

Method Summary

Modifier and Type	Method	Description
double	getAcceptanceRate()	Get the current MC acceptance rate.
boolean	mcUpdate(double temperature)	After a successful step or interval of an algorithm, this method of the listener will be called.
void	setIterations(int iterations)	Setter for the field iterations.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Details

getAcceptanceRate

public double getAcceptanceRate()

Get the current MC acceptance rate.

Returns:

the acceptance rate.

mcUpdate

public boolean mcUpdate(double temperature)

After a successful step or interval of an algorithm, this method of the listener will be called.

Temperature argument is necessary since Potentials package cannot import Thermostat/MD.

The primary driver. Called by the MD engine at each dynamics step.

Specified by:

mcUpdate in interface MonteCarloListener

Parameters:

temperature - The Metropolis Monte Carlo temperature.

Returns:

A return of true indicates the algorithm continues.

setIterations

public void setIterations(int iterations)

Setter for the field iterations.

Parameters:

iterations - The number of KIC iterations per MC move.