Package etomica.virial

Class ClusterWheatleyMultibodyMix

java.lang.Object

etomica.virial.ClusterWheatleySoft

etomica.virial.ClusterWheatleySoftMix

etomica.virial.ClusterWheatleyMultibodyMix

All Implemented Interfaces:

ClusterAbstract

public class ClusterWheatleyMultibodyMix
extends ClusterWheatleySoftMix

This class uses Wheatley's recursion approach to calculating all biconnected diagrams for a mixture, but adds in 3-body contributions.

Field Summary

Fields

Modifier and Type	Field	Description
protected boolean	doMulti
protected MayerFunctionNonAdditive[]	fMap3
protected MayerFunctionNonAdditive[][][]	mixFMulti3
protected int[]	moleculeIndices
protected MoleculeArrayList	molecules
protected boolean	nonAdditiveOnly
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

Fields inherited from class etomica.virial.ClusterWheatleySoftMix

fMap, mixF, nTypes

Constructor Summary

Constructors

Constructor	Description
ClusterWheatleyMultibodyMix(int nPoints, int[] nTypes, MayerFunction[][] f, MayerFunctionNonAdditive[][][] fMulti3, double tol, boolean nonAddOnly)	Constructs a cluster capable of handling mixtures of nonadditive molecules.

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).

Methods inherited from class etomica.virial.ClusterWheatleySoft

getAverageCheck, getAverageCheckBD, pointCount, setBDAccFrac, setDoCaching, setTemperature, value

Methods inherited from class etomica.virial.ClusterWheatleySoftMix

updateF

Methods inherited from class java.lang.Object

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

Field Detail

mixFMulti3

protected final MayerFunctionNonAdditive[][][] mixFMulti3

fMap3

protected final MayerFunctionNonAdditive[] fMap3

moleculeIndices

protected final int[] moleculeIndices

r2

protected final double[] r2

molecules

protected final MoleculeArrayList molecules

doMulti

protected boolean doMulti

nonAdditiveOnly

protected boolean nonAdditiveOnly

rCut2

protected double rCut2

Constructor Detail

ClusterWheatleyMultibodyMix

public ClusterWheatleyMultibodyMix(int nPoints,
                                   int[] nTypes,
                                   MayerFunction[][] f,
                                   MayerFunctionNonAdditive[][][] fMulti3,
                                   double tol,
                                   boolean nonAddOnly)

Constructs a cluster capable of handling mixtures of nonadditive molecules.

Parameters:

nPoints - total # of molecules

nTypes - # of molecules of each type

f - 2D array of pair Mayer functions (0-0, 0-1, 0-2..., 0-n), (1-0, 1-1, 1-2..., 1-n) ... (n-0, n-1, n-2..., n-n)

fMulti3 - 3D array of 3-body Mayer functions

Method Detail

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 ClusterWheatleySoftMix

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