Package etomica.virial

Class ClusterWheatleySoft

java.lang.Object

etomica.virial.ClusterWheatleySoft

All Implemented Interfaces:

ClusterAbstract

Direct Known Subclasses:

ClusterWheatleyMultibody, ClusterWheatleySoftMix

public class ClusterWheatleySoft
extends java.lang.Object
implements ClusterAbstract

This class calculates the sum of all biconnected clusters using Wheatley's recursive formulation.

Field Summary

Fields

Modifier and Type	Field	Description
protected double[]	avgAbsCheck
protected double[]	avgAbsCheckBD
protected double	BDAccFrac
protected double	beta
protected ClusterWheatleySoftBD	clusterBD
protected long	countBD
protected long	cPairID
protected boolean	debug
protected boolean	doCaching
protected MayerFunction	f
protected double[]	fA
protected double[]	fB
protected double[]	fC
protected double[]	fQ
protected long	lastCPairID
protected double	lastValue
protected int	n
protected long[]	nCheck
static boolean	pushme
protected IRandom	random
protected long	timeBD
protected double	tol
protected long	totCount
protected double	value

Constructor Summary

Constructors

Constructor	Description
ClusterWheatleySoft(int nPoints, MayerFunction f, double tol)

Method Summary

Modifier and Type	Method	Description
protected void	calcFullFQ(BoxCluster box)	This calculates all FQ values given that the entries for pairs have already been populated.
void	calcValue(BoxCluster box)	Returns the cluster value for the given configuration.
double[]	getAverageCheck()
double[]	getAverageCheckBD()
ClusterAbstract	makeCopy()	Returns another instance of an identical cluster (shallow copy).
int	pointCount()	Number of points in the cluster.
void	setBDAccFrac(double p, IRandom rng)	Directs this cluster to only compute p fraction of the time when the value is too small (below tol).
void	setDoCaching(boolean newDoCaching)
void	setTemperature(double temperature)
protected void	updateF(BoxCluster box)
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

n

protected final int n

f

protected final MayerFunction f

fQ

protected final double[] fQ

fC

protected final double[] fC

fA

protected final double[] fA

fB

protected final double[] fB

cPairID

protected long cPairID

lastCPairID

protected long lastCPairID

value

protected double value

lastValue

protected double lastValue

beta

protected double beta

pushme

public static boolean pushme

tol

protected double tol

clusterBD

protected ClusterWheatleySoftBD clusterBD

debug

protected boolean debug

doCaching

protected boolean doCaching

totCount

protected long totCount

countBD

protected long countBD

BDAccFrac

protected double BDAccFrac

timeBD

protected long timeBD

random

protected IRandom random

avgAbsCheck

protected double[] avgAbsCheck

avgAbsCheckBD

protected double[] avgAbsCheckBD

nCheck

protected long[] nCheck

Constructor Detail

ClusterWheatleySoft

public ClusterWheatleySoft(int nPoints,
                           MayerFunction f,
                           double tol)

Method Detail

setDoCaching

public void setDoCaching(boolean newDoCaching)

setBDAccFrac

public void setBDAccFrac(double p,
                         IRandom rng)

Directs this cluster to only compute p fraction of the time when the value is too small (below tol). When it is computed, the value will be boosted by 1/p.

Parameters:

p - the fraction of time BD values will be computed

rng - the random number generated used to decide to do BD or not

makeCopy

public ClusterAbstract makeCopy()

Description copied from interface: ClusterAbstract

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

Specified by:

makeCopy in interface ClusterAbstract

pointCount

public int pointCount()

Description copied from interface: ClusterAbstract

Number of points in the cluster.

Specified by:

pointCount in interface ClusterAbstract

Returns:

int

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

calcFullFQ

protected void calcFullFQ(BoxCluster box)

This calculates all FQ values given that the entries for pairs have already been populated.

calcValue

public void calcValue(BoxCluster box)

Returns the cluster value for the given configuration. You must call doCheck(BoxCluster) before calling this method.

updateF

protected void updateF(BoxCluster box)

setTemperature

public void setTemperature(double temperature)

Specified by:

setTemperature in interface ClusterAbstract

getAverageCheck

public double[] getAverageCheck()

getAverageCheckBD

public double[] getAverageCheckBD()