etomica.normalmode

Class SoftSphereSolidEOS

java.lang.Object

etomica.normalmode.SoftSphereSolidEOS

public class SoftSphereSolidEOS
extends java.lang.Object

Soft-Sphere Solid Equation of State for n = 12, 9 and 6 Reference: Tan, Schultz and Kofke, J Chem. Phys.,133(2010) Appendix: Free Energy Formulas

Field Summary

Fields

Modifier and Type	Field and Description
protected AkimaSpline	akimaSpline
static int	BCC
protected double[][][]	c
protected double	epsilon
static int	FCC
static int	HCP
protected double	sigma
protected double	tolerance
protected double[][]	ulat0
protected double[][]	vib0

Constructor Summary

Constructors

Constructor and Description
SoftSphereSolidEOS()

Method Summary

Modifier and Type	Method and Description
double	findDensityatP(double desiredP, int id, int n, double temp)
double	findTransP(int idA, int idB, int n, double temp, int initP)
double[]	getAcQuantity(int id, int n, double temp, double rho)
double[]	getAllQuantity(int id, int n, double temp, double rho)
double[]	getCoeffAc(int id, int n)
double	getPressure(int id, int n, double temp, double rho)
double	getUlat0(int id, int n)
double	getUpsilon(int n, double temp, double rho)
double	getVib0(int id, int n)
static void	main(java.lang.String[] args)

Methods inherited from class java.lang.Object

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

Field Detail

akimaSpline

protected AkimaSpline akimaSpline

tolerance

protected double tolerance

FCC

public static final int FCC

See Also:

Constant Field Values

HCP

public static final int HCP

See Also:

Constant Field Values

BCC

public static final int BCC

See Also:

Constant Field Values

epsilon

protected double epsilon

sigma

protected double sigma

ulat0

protected final double[][] ulat0

vib0

protected final double[][] vib0

c

protected final double[][][] c

Constructor Detail

SoftSphereSolidEOS

public SoftSphereSolidEOS()

Method Detail

getUlat0

public double getUlat0(int id,
                       int n)

getVib0

public double getVib0(int id,
                      int n)

getCoeffAc

public double[] getCoeffAc(int id,
                           int n)

getAcQuantity

public double[] getAcQuantity(int id,
                              int n,
                              double temp,
                              double rho)

getAllQuantity

public double[] getAllQuantity(int id,
                               int n,
                               double temp,
                               double rho)

getUpsilon

public double getUpsilon(int n,
                         double temp,
                         double rho)

getPressure

public double getPressure(int id,
                          int n,
                          double temp,
                          double rho)

findDensityatP

public double findDensityatP(double desiredP,
                             int id,
                             int n,
                             double temp)

findTransP

public double findTransP(int idA,
                         int idB,
                         int n,
                         double temp,
                         int initP)

main

public static void main(java.lang.String[] args)