Package ffx.algorithms.dynamics.integrators

Class Rattle

java.lang.Object

ffx.algorithms.dynamics.integrators.Rattle

public class Rattle
extends Object

The Rattle classes implements the RATTLE distance constraint method.

Author:

Jill J. Hauer

Constructor Summary

Constructors

Constructor	Description
Rattle(int nVariables, MolecularAssembly molAss, double[] v)	Constructor for Rattle.

Method Summary

Modifier and Type	Method	Description
void	postForce1(MolecularAssembly molAss, double dt)	postForce1.
void	postForce2(double dt)	postForce2.

Methods inherited from class java.lang.Object

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

Constructor Details

Rattle

public Rattle(int nVariables,
 MolecularAssembly molAss,
 double[] v)

Constructor for Rattle.

Parameters:

nVariables - a int.

molAss - a MolecularAssembly object.

v - the initial velocities of the atoms.

Method Details

postForce1

public void postForce1(MolecularAssembly molAss,
 double dt)

postForce1.

Parameters:

molAss - a MolecularAssembly object.

dt - a double.

postForce2

public void postForce2(double dt)

postForce2.

Parameters:

dt - a double.