Package etomica.virial

Class ClusterSumNonAdditiveTrimerEnergy

java.lang.Object

etomica.virial.ClusterSumNonAdditiveTrimerEnergy

All Implemented Interfaces:

ClusterAbstract, java.io.Serializable

public class ClusterSumNonAdditiveTrimerEnergy
extends java.lang.Object
implements ClusterAbstract, java.io.Serializable

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomArrayList	atoms
protected double	deltaCut2
double	pushR2

Constructor Summary

Constructors

Constructor	Description
ClusterSumNonAdditiveTrimerEnergy(ClusterBonds[] subClusters, double[] subClusterWeights, MayerFunction[] fArray, Potential p3NonAdd)	Adapted by Kate from ClusterSumPolarizable (simplification for nonadditive trimer energy only).

Method Summary

Modifier and Type	Method	Description
ClusterBonds[]	getClusters()
double	getDeltaCut()
double	getTemperature()
ClusterAbstract	makeCopy()	Returns another instance of an identical cluster (shallow copy).
int	pointCount()	Number of points in the cluster.
void	setDeltaCut(double newDeltaDCut)
void	setNo72B2B3NonAdd(boolean no72B2B3NonAdd)
void	setTemperature(double temperature)
double	value(BoxCluster box)	Value of this cluster for the given pairset at the specified reciprocal temperature.

Methods inherited from class java.lang.Object

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

Field Detail

atoms

protected final AtomArrayList atoms

deltaCut2

protected double deltaCut2

pushR2

public double pushR2

Constructor Detail

ClusterSumNonAdditiveTrimerEnergy

public ClusterSumNonAdditiveTrimerEnergy(ClusterBonds[] subClusters,
                                         double[] subClusterWeights,
                                         MayerFunction[] fArray,
                                         Potential p3NonAdd)

Adapted by Kate from ClusterSumPolarizable (simplification for nonadditive trimer energy only). Thoroughly vetted for only third order... fourth and fifth orders yield plausible results. Unlike ClusterSumPolarizable, Does NOT include pairwise additive component of diagrams.

Method Detail

pointCount

public int pointCount()

Description copied from interface: ClusterAbstract

Number of points in the cluster.

Specified by:

pointCount in interface ClusterAbstract

Returns:

int

makeCopy

public ClusterAbstract makeCopy()

Description copied from interface: ClusterAbstract

Returns another instance of an identical cluster (shallow copy).

Specified by:

makeCopy in interface ClusterAbstract

value

public double value(BoxCluster box)

Description copied from interface: ClusterAbstract

Value of this cluster for the given pairset at the specified reciprocal temperature.

Specified by:

value in interface ClusterAbstract

getClusters

public ClusterBonds[] getClusters()

getTemperature

public double getTemperature()

Returns:

Returns the temperature.

setTemperature

public void setTemperature(double temperature)

Specified by:

setTemperature in interface ClusterAbstract

Parameters:

temperature - The temperature to set.

setDeltaCut

public void setDeltaCut(double newDeltaDCut)

getDeltaCut

public double getDeltaCut()

setNo72B2B3NonAdd

public void setNo72B2B3NonAdd(boolean no72B2B3NonAdd)