Package etomica.virial

Class MayerFunctionThreeBody

java.lang.Object

etomica.virial.MayerFunctionThreeBody

All Implemented Interfaces:

MayerFunctionNonAdditive

Direct Known Subclasses:

MayerFunctionMolecularThreeBody, MayerFunctionSphericalThreeBody

public abstract class MayerFunctionThreeBody
extends java.lang.Object
implements MayerFunctionNonAdditive

This class acts as a non-additive Mayer function for molecules that interact with only a 3-body potential. This class handles bookkeeping and relies on a subclass to know how to actually calculate the potential.

Field Summary

Fields

Modifier and Type	Field	Description
protected double[]	lastValue
protected int[]	myMoleculeIndices
protected int	totalMolecules

Constructor Summary

Constructors

Constructor	Description
MayerFunctionThreeBody()

Method Summary

Modifier and Type	Method	Description
double	calcF(double x)	Returns exp(x)-1 computed directly or using a series expansion
protected abstract double	energy(IMoleculeList molecules, double[] r2)
double	f(IMoleculeList molecules, double[] r2, double beta)	returns exp(-beta*(U - Upair)) r2 is listed in the order (0,1),(0,2)...(0,n-1),(1,2),(1,3)...(1,n-1)...(n-2,n-1)
double	f(IMoleculeList molecules, int nMolecules, int[] moleculeIndices, double[] r2, double beta)	returns exp(-beta*(U - Upair)) This method allows an implementation to operate on distances and indices instead of molecules.
void	setBox(Box box)

Methods inherited from class java.lang.Object

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

Field Detail

lastValue

protected double[] lastValue

totalMolecules

protected int totalMolecules

myMoleculeIndices

protected int[] myMoleculeIndices

Constructor Detail

MayerFunctionThreeBody

public MayerFunctionThreeBody()

Method Detail

f

public double f(IMoleculeList molecules,
                double[] r2,
                double beta)

Description copied from interface: MayerFunctionNonAdditive

returns exp(-beta*(U - Upair)) r2 is listed in the order (0,1),(0,2)...(0,n-1),(1,2),(1,3)...(1,n-1)...(n-2,n-1)

Specified by:

f in interface MayerFunctionNonAdditive

f

public double f(IMoleculeList molecules,
                int nMolecules,
                int[] moleculeIndices,
                double[] r2,
                double beta)

Description copied from interface: MayerFunctionNonAdditive

returns exp(-beta*(U - Upair)) This method allows an implementation to operate on distances and indices instead of molecules. The arrays can be longer than needed for nMolecules (extra elements will be ignored).

Specified by:

f in interface MayerFunctionNonAdditive

calcF

public double calcF(double x)

Returns exp(x)-1 computed directly or using a series expansion

energy

protected abstract double energy(IMoleculeList molecules,
                                 double[] r2)

setBox

public void setBox(Box box)

Specified by:

setBox in interface MayerFunctionNonAdditive