Package etomica.virial

Class ClusterWheatleyMultibodyDerivativesBD

java.lang.Object

etomica.virial.ClusterWheatleySoftDerivativesBD

etomica.virial.ClusterWheatleyMultibodyDerivativesBD

All Implemented Interfaces:

ClusterAbstract, ClusterAbstractMultivalue

public class ClusterWheatleyMultibodyDerivativesBD
extends ClusterWheatleySoftDerivativesBD
implements ClusterAbstractMultivalue

This class uses Wheatley's recursion approach to calculating all biconnected diagrams, but adds in non-additive contributions.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	ClusterWheatleyMultibodyDerivativesBD.ClusterRetrievePrimes

Field Summary

Fields

Modifier and Type	Field	Description
protected ClusterWheatleyMultibodyDerivativesBD	clusterMultiBDBD
protected boolean	doMulti
protected boolean	doTotal
protected MayerFunctionNonAdditive[]	fMulti
protected MayerFunctionNonAdditive	fNonAdditive
protected java.math.BigDecimal[]	fQmulti
protected int[]	moleculeIndices
protected MoleculeArrayList	molecules
protected int	nDer
protected java.math.BigDecimal[]	pairValues
protected int	precisionLimit
protected double[]	r2

Fields inherited from class etomica.virial.ClusterWheatleySoftDerivativesBD

BDbeta, BDONE, BDZERO, beta, binomial, clusterBDBD, cPairID, debug, doCaching, E, Epow, f, fA, fB, fC, fQ, lastCPairID, lastValue, mc, n, pushme, rCut2, tol, value

Constructor Summary

Constructors

Constructor	Description
ClusterWheatleyMultibodyDerivativesBD(int nPoints, MayerFunction f, MayerFunctionNonAdditive fNonAdditive, MayerFunctionNonAdditive[] fMulti, int precision, int nDer, boolean doTotal)

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[]	getAllLastValues(BoxCluster box)
int	getNumValues()
ClusterAbstract	makeCopy()	Returns another instance of an identical cluster (shallow copy).
void	setPrecisionLimit(int newLimit)
void	setTemperature(double newT)

Methods inherited from interface etomica.virial.ClusterAbstract

pointCount, value

Methods inherited from class etomica.virial.ClusterWheatleySoftDerivativesBD

BDexp, BDExpInternal, BDlog, makeClusterBDBD, pointCount, setDoCaching, setRCut, updateF, value

Methods inherited from class java.lang.Object

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

Field Detail

fNonAdditive

protected final MayerFunctionNonAdditive fNonAdditive

fMulti

protected final MayerFunctionNonAdditive[] fMulti

moleculeIndices

protected final int[] moleculeIndices

r2

protected final double[] r2

molecules

protected final MoleculeArrayList molecules

doMulti

protected boolean doMulti

clusterMultiBDBD

protected ClusterWheatleyMultibodyDerivativesBD clusterMultiBDBD

fQmulti

protected final java.math.BigDecimal[] fQmulti

nDer

protected final int nDer

precisionLimit

protected int precisionLimit

doTotal

protected final boolean doTotal

pairValues

protected final java.math.BigDecimal[] pairValues

Constructor Detail

ClusterWheatleyMultibodyDerivativesBD

public ClusterWheatleyMultibodyDerivativesBD(int nPoints,
                                             MayerFunction f,
                                             MayerFunctionNonAdditive fNonAdditive,
                                             MayerFunctionNonAdditive[] fMulti,
                                             int precision,
                                             int nDer,
                                             boolean doTotal)

Parameters:

nPoints - number of points

f - pair Mayer function

fNonAdditive - Mayer function that returns non-additive value for any number of molecules.

fMulti - array of non-additive Mayer functions. fMulti[3] is the 3-body Mayer function (exp(-beta*deltaU3)-1), fMulti[4] is the 4-body Mayer function, etc. fMulti null entries will be ignored and the array need to not be of size equal to nPoints. If only 3-body Mayer function is available, then fMulti can be of length 4 (0,1,2,3)

Method Detail

setPrecisionLimit

public void setPrecisionLimit(int newLimit)

Overrides:

setPrecisionLimit in class ClusterWheatleySoftDerivativesBD

makeCopy

public ClusterAbstract makeCopy()

Description copied from interface: ClusterAbstract

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

Specified by:

makeCopy in interface ClusterAbstract

Overrides:

makeCopy in class ClusterWheatleySoftDerivativesBD

setTemperature

public void setTemperature(double newT)

Specified by:

setTemperature in interface ClusterAbstract

Overrides:

setTemperature in class ClusterWheatleySoftDerivativesBD

calcValue

public void calcValue(BoxCluster box)

Description copied from class: ClusterWheatleySoftDerivativesBD

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

Overrides:

calcValue in class ClusterWheatleySoftDerivativesBD

calcFullFQ

protected void calcFullFQ(BoxCluster box)

Description copied from class: ClusterWheatleySoftDerivativesBD

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

Overrides:

calcFullFQ in class ClusterWheatleySoftDerivativesBD

getNumValues

public int getNumValues()

Specified by:

getNumValues in interface ClusterAbstractMultivalue

Overrides:

getNumValues in class ClusterWheatleySoftDerivativesBD

Returns:

number of values returned by getAllLastValues

getAllLastValues

public double[] getAllLastValues(BoxCluster box)

Specified by:

getAllLastValues in interface ClusterAbstractMultivalue

Overrides:

getAllLastValues in class ClusterWheatleySoftDerivativesBD