Package etomica.virial

Class ClusterWheatleyMultibodyDerivatives

java.lang.Object

etomica.virial.ClusterWheatleySoftDerivatives

etomica.virial.ClusterWheatleyMultibodyDerivatives

All Implemented Interfaces:

ClusterAbstract, ClusterAbstractMultivalue

public class ClusterWheatleyMultibodyDerivatives
extends ClusterWheatleySoftDerivatives
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	ClusterWheatleyMultibodyDerivatives.ClusterRetrievePrimes

Nested classes/interfaces inherited from class etomica.virial.ClusterWheatleySoftDerivatives

ClusterWheatleySoftDerivatives.ClusterRetrievePrimesBD

Field Summary

Fields

Modifier and Type	Field	Description
protected ClusterWheatleyMultibodyDerivativesBD	clusterMultiBD
protected boolean	doMulti
protected boolean	doTotal
protected MayerFunctionNonAdditive[]	fMulti
protected MayerFunctionNonAdditive	fNonAdditive
protected double[]	fQmulti
protected int[]	moleculeIndices
protected MoleculeArrayList	molecules
protected long	MultiBDcount
protected double	multiTol
protected int	nDer
protected double[]	pairValues
static boolean	pushme
static boolean	pushmeval
protected double[]	r2
protected long	totcount

Fields inherited from class etomica.virial.ClusterWheatleySoftDerivatives

avgAbsCheck, avgAbsCheckBD, BDAccFrac, beta, binomial, checkFac, clusterBD, count, cPairID, debug, doCaching, f, fA, fB, fC, fQ, lastCPairID, lastValue, lastValueBD, n, nCheck, nCheckTot, random, randomJustChecking, rCut2, SoftBDcount, stepcount, timeBD, tol, value, valueBD

Constructor Summary

Constructors

Constructor	Description
ClusterWheatleyMultibodyDerivatives(int nPoints, MayerFunction f, MayerFunctionNonAdditive[] fMulti, double multiTol, int nDer, boolean doTotal)
ClusterWheatleyMultibodyDerivatives(int nPoints, MayerFunction f, MayerFunctionNonAdditive fNonAdditive, double multiTol, int nDer, boolean doTotal)
ClusterWheatleyMultibodyDerivatives(int nPoints, MayerFunction f, MayerFunctionNonAdditive fNonAdditive, MayerFunctionNonAdditive[] fMulti, double tol, 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)
long	getMultiBDcount()
double	getMultiBDfrac()
long	getMulticount()
int	getNumValues()
ClusterAbstract	makeCopy()	Returns another instance of an identical cluster (shallow copy).
void	setTemperature(double newT)
void	setTolerance(double newTol)

Methods inherited from interface etomica.virial.ClusterAbstract

pointCount, value

Methods inherited from class etomica.virial.ClusterWheatleySoftDerivatives

getAverageCheck, getAverageCheckBD, getNumBDChecks, getNumCheckVisits, getSoftBDcount, getSoftBDfrac, getSoftcount, getTimeBD, pointCount, printCheckData, setBDAccFrac, setDoCaching, setNumBDCheckBins, setRCut, updateF, value, valueIsBD

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

clusterMultiBD

protected ClusterWheatleyMultibodyDerivativesBD clusterMultiBD

multiTol

protected double multiTol

fQmulti

protected final double[] fQmulti

nDer

protected final int nDer

doTotal

protected final boolean doTotal

pushme

public static boolean pushme

pushmeval

public static boolean pushmeval

pairValues

protected final double[] pairValues

totcount

protected long totcount

MultiBDcount

protected long MultiBDcount

Constructor Detail

ClusterWheatleyMultibodyDerivatives

public ClusterWheatleyMultibodyDerivatives(int nPoints,
                                           MayerFunction f,
                                           MayerFunctionNonAdditive[] fMulti,
                                           double multiTol,
                                           int nDer,
                                           boolean doTotal)

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).

ClusterWheatleyMultibodyDerivatives

public ClusterWheatleyMultibodyDerivatives(int nPoints,
                                           MayerFunction f,
                                           MayerFunctionNonAdditive fNonAdditive,
                                           double multiTol,
                                           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.

ClusterWheatleyMultibodyDerivatives

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

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)

Overrides:

setTolerance in class ClusterWheatleySoftDerivatives

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 ClusterWheatleySoftDerivatives

setTemperature

public void setTemperature(double newT)

Specified by:

setTemperature in interface ClusterAbstract

Overrides:

setTemperature in class ClusterWheatleySoftDerivatives

calcValue

public void calcValue(BoxCluster box)

Description copied from class: ClusterWheatleySoftDerivatives

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

Overrides:

calcValue in class ClusterWheatleySoftDerivatives

calcFullFQ

protected void calcFullFQ(BoxCluster box)

Description copied from class: ClusterWheatleySoftDerivatives

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

Overrides:

calcFullFQ in class ClusterWheatleySoftDerivatives

getNumValues

public int getNumValues()

Specified by:

getNumValues in interface ClusterAbstractMultivalue

Overrides:

getNumValues in class ClusterWheatleySoftDerivatives

Returns:

number of values returned by getAllLastValues

getAllLastValues

public double[] getAllLastValues(BoxCluster box)

Specified by:

getAllLastValues in interface ClusterAbstractMultivalue

Overrides:

getAllLastValues in class ClusterWheatleySoftDerivatives

getMultiBDcount

public long getMultiBDcount()

getMulticount

public long getMulticount()

getMultiBDfrac

public double getMultiBDfrac()