Package etomica.virial

Class MayerHSMixture

java.lang.Object

etomica.virial.MayerHSMixture

All Implemented Interfaces:

MayerFunction

public class MayerHSMixture
extends java.lang.Object
implements MayerFunction

This class represents a Mayer function for any pair of species from a hard sphere mixture. The function is 0 when the spheres do not overlap, and a constant value when they do. The class requires the # of types (species) and the diameter of each. It takes an optional parameter to set non-additivity. There are convenience methods to create an instance of this class for a reference or target system.

For the reference system, the function is positive and is divided by the volume of the integration for the pair, such that the integral of the function will be 1.

For the target system, the function is -1.

Field Summary

Fields

Modifier and Type	Field	Description
protected double[][]	allVal
protected Boundary	boundary
protected Vector	dr
protected double[][]	sigma2

Constructor Summary

Constructors

Modifier	Constructor	Description
protected	MayerHSMixture(int nPoints, double[][] pairSigma, double val, boolean isRef, Space space, Boundary b)

Method Summary

Modifier and Type	Method	Description
double	f(IMoleculeList pair, double r2, double beta)	returns Mayer function between atoms in the pair at temperature 1/beta
IPotential	getPotential()
static MayerHSMixture	makeReferenceF(Space space, int nPoints, double[][] pairSigma, Boundary b)
static MayerHSMixture	makeTargetF(Space space, int nPoints, double[][] pairSigma, Boundary b)
void	setBox(Box newBox)

Methods inherited from class java.lang.Object

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

Field Detail

sigma2

protected final double[][] sigma2

allVal

protected final double[][] allVal

boundary

protected final Boundary boundary

dr

protected final Vector dr

Constructor Detail

MayerHSMixture

protected MayerHSMixture(int nPoints,
                         double[][] pairSigma,
                         double val,
                         boolean isRef,
                         Space space,
                         Boundary b)

Method Detail

makeReferenceF

public static MayerHSMixture makeReferenceF(Space space,
                                            int nPoints,
                                            double[][] pairSigma,
                                            Boundary b)

makeTargetF

public static MayerHSMixture makeTargetF(Space space,
                                         int nPoints,
                                         double[][] pairSigma,
                                         Boundary b)

f

public double f(IMoleculeList pair,
                double r2,
                double beta)

Description copied from interface: MayerFunction

returns Mayer function between atoms in the pair at temperature 1/beta

Specified by:

f in interface MayerFunction

r2 - TODO

getPotential

public IPotential getPotential()

Specified by:

getPotential in interface MayerFunction

Returns:

setBox

public void setBox(Box newBox)

Specified by:

setBox in interface MayerFunction