Package etomica.virial

Class ClusterWheatleyMultibodyBD

java.lang.Object

etomica.virial.ClusterWheatleySoftBD

etomica.virial.ClusterWheatleyMultibodyBD

All Implemented Interfaces:

ClusterAbstract

public class ClusterWheatleyMultibodyBD
extends ClusterWheatleySoftBD

This class uses Wheatley's recursion approach to calculating all biconnected diagrams, but adds in non-additive contributions. All computations are done with BigDecimal variables.

Field Summary

Fields

Modifier and Type	Field	Description
protected ClusterWheatleyMultibodyBD	clusterWheatleyBDBD
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	precisionLimit
protected double[]	r2
protected double	rCut2

Fields inherited from class etomica.virial.ClusterWheatleySoftBD

BDONE, BDZERO, beta, cPairID, doCaching, f, fA, fB, fC, fQ, lastCPairID, lastValue, mc, n, pushme, tol, value

Constructor Summary

Constructors

Constructor	Description
ClusterWheatleyMultibodyBD(int nPoints, MayerFunction f, MayerFunctionNonAdditive[] fMulti, int precision)
ClusterWheatleyMultibodyBD(int nPoints, MayerFunction f, MayerFunctionNonAdditive fNonAdditive, int precision)
ClusterWheatleyMultibodyBD(int nPoints, MayerFunction f, MayerFunctionNonAdditive fNonAdditive, MayerFunctionNonAdditive[] fMulti, int precision)

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	setPrecisionLimit(int newLimit)
void	setRCut(double newRCut)

Methods inherited from class etomica.virial.ClusterWheatleySoftBD

pointCount, setDoCaching, setTemperature, updateF, value

Methods inherited from class java.lang.Object

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

Field Detail

fMulti

protected final MayerFunctionNonAdditive[] fMulti

fNonAdditive

protected final MayerFunctionNonAdditive fNonAdditive

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

fQmulti

protected final java.math.BigDecimal[] fQmulti

clusterWheatleyBDBD

protected ClusterWheatleyMultibodyBD clusterWheatleyBDBD

precisionLimit

protected int precisionLimit

Constructor Detail

ClusterWheatleyMultibodyBD

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

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).

precision - number of digits used for internal computation and storage

ClusterWheatleyMultibodyBD

public ClusterWheatleyMultibodyBD(int nPoints,
                                  MayerFunction f,
                                  MayerFunctionNonAdditive fNonAdditive,
                                  int precision)

Parameters:

nPoints - number of points

f - pair Mayer function

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

ClusterWheatleyMultibodyBD

public ClusterWheatleyMultibodyBD(int nPoints,
                                  MayerFunction f,
                                  MayerFunctionNonAdditive fNonAdditive,
                                  MayerFunctionNonAdditive[] fMulti,
                                  int precision)

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).

precision - 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

setPrecisionLimit

public void setPrecisionLimit(int newLimit)

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 ClusterWheatleySoftBD

setDoTotal

public void setDoTotal(boolean newDoTotal)

setRCut

public void setRCut(double newRCut)

calcValue

public void calcValue(BoxCluster box)

Description copied from class: ClusterWheatleySoftBD

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

Overrides:

calcValue in class ClusterWheatleySoftBD

calcFullFQ

protected void calcFullFQ(BoxCluster box)

Description copied from class: ClusterWheatleySoftBD

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

Overrides:

calcFullFQ in class ClusterWheatleySoftBD