Package etomica.virial

Class ClusterWheatleyMultibody

java.lang.Object

etomica.virial.ClusterWheatleySoft

etomica.virial.ClusterWheatleyMultibody

All Implemented Interfaces:

ClusterAbstract

public class ClusterWheatleyMultibody
extends ClusterWheatleySoft

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

Field Summary

Fields

Modifier and Type	Field	Description
protected ClusterWheatleyMultibodyBD	clusterMultiBD
protected boolean	doMulti
protected boolean	doTotal
protected MayerFunctionNonAdditive[]	fMulti
protected MayerFunctionNonAdditive	fNonAdditive
protected double[]	fQmulti
protected int[]	moleculeIndices
protected MoleculeArrayList	molecules
protected double	multiTol
protected double[]	r2
protected double	rCut2

Fields inherited from class etomica.virial.ClusterWheatleySoft

avgAbsCheck, avgAbsCheckBD, BDAccFrac, beta, clusterBD, countBD, cPairID, debug, doCaching, f, fA, fB, fC, fQ, lastCPairID, lastValue, n, nCheck, pushme, random, timeBD, tol, totCount, value

Constructor Summary

Constructors

Constructor	Description
ClusterWheatleyMultibody(int nPoints, MayerFunction f, MayerFunctionNonAdditive fNonAdditive)
ClusterWheatleyMultibody(int nPoints, MayerFunction f, MayerFunctionNonAdditive[] fMulti)
ClusterWheatleyMultibody(int nPoints, MayerFunction f, MayerFunctionNonAdditive fNonAdditive, MayerFunctionNonAdditive[] fMulti, 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.
ClusterAbstract	makeCopy()	Returns another instance of an identical cluster (shallow copy).
void	setDoTotal(boolean newDoTotal)
void	setRCut(double newRCut)
void	setTemperature(double newT)
void	setTolerance(double newTol)

Methods inherited from class etomica.virial.ClusterWheatleySoft

getAverageCheck, getAverageCheckBD, pointCount, setBDAccFrac, setDoCaching, 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

doTotal

protected boolean doTotal

rCut2

protected double rCut2

clusterMultiBD

protected ClusterWheatleyMultibodyBD clusterMultiBD

multiTol

protected double multiTol

fQmulti

protected final double[] fQmulti

Constructor Detail

ClusterWheatleyMultibody

public ClusterWheatleyMultibody(int nPoints,
                                MayerFunction f,
                                MayerFunctionNonAdditive[] fMulti)

Parameters:

nPoints - number of points

f - pair Mayer function

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).

ClusterWheatleyMultibody

public ClusterWheatleyMultibody(int nPoints,
                                MayerFunction f,
                                MayerFunctionNonAdditive fNonAdditive)

Parameters:

nPoints - number of points

f - pair Mayer function

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

ClusterWheatleyMultibody

public ClusterWheatleyMultibody(int nPoints,
                                MayerFunction f,
                                MayerFunctionNonAdditive fNonAdditive,
                                MayerFunctionNonAdditive[] fMulti,
                                double tol)

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).

tol - if the magnitude of the computed cluster value is less than the value will be recomputed using BigDecimal. Use tol=0 to prevent BigDecimal computations.

Method Detail

setTolerance

public void setTolerance(double newTol)

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 ClusterWheatleySoft

setTemperature

public void setTemperature(double newT)

Specified by:

setTemperature in interface ClusterAbstract

Overrides:

setTemperature in class ClusterWheatleySoft

setDoTotal

public void setDoTotal(boolean newDoTotal)

setRCut

public void setRCut(double newRCut)

calcValue

public void calcValue(BoxCluster box)

Description copied from class: ClusterWheatleySoft

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

Overrides:

calcValue in class ClusterWheatleySoft

calcFullFQ

protected void calcFullFQ(BoxCluster box)

Description copied from class: ClusterWheatleySoft

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

Overrides:

calcFullFQ in class ClusterWheatleySoft