Package ffx.openmm

Class ThreeParticleAverageSite

java.lang.Object

ffx.openmm.VirtualSite

ffx.openmm.ThreeParticleAverageSite

public class ThreeParticleAverageSite
extends VirtualSite

This is a VirtualSite that computes the particle location as a weighted average of three other particle's locations. This means the virtual site is in the plane of the three particles.

Field Summary

Fields inherited from class ffx.openmm.VirtualSite

pointer

Constructor Summary

Constructors

Constructor	Description
ThreeParticleAverageSite(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3)	Create a new ThreeParticleAverageSite virtual site.

Method Summary

Modifier and Type	Method	Description
void	destroy()	Destroy the virtual site.
double	getWeight(int particle)	Get the weight factor used for a particle this virtual site depends on.

Methods inherited from class ffx.openmm.VirtualSite

getNumParticles, getParticle, getPointer

Methods inherited from class java.lang.Object

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

Constructor Details

ThreeParticleAverageSite

public ThreeParticleAverageSite(int particle1,
 int particle2,
 int particle3,
 double weight1,
 double weight2,
 double weight3)

Create a new ThreeParticleAverageSite virtual site. Normally the weights should add up to 1, although this is not strictly required.

Parameters:

particle1 - the index of the first particle

particle2 - the index of the second particle

particle3 - the index of the third particle

weight1 - the weight factor (typically between 0 and 1) for the first particle

weight2 - the weight factor (typically between 0 and 1) for the second particle

weight3 - the weight factor (typically between 0 and 1) for the third particle

Method Details

destroy

public void destroy()

Destroy the virtual site.

Specified by:

destroy in class VirtualSite

getWeight

public double getWeight(int particle)

Get the weight factor used for a particle this virtual site depends on.

Parameters:

particle - the particle to get (between 0 and getNumParticles())

Returns:

the weight factor used for that particle