Package etomica.potential

Class P2ModifiedMorse

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2ModifiedMorse

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public final class P2ModifiedMorse
extends Potential2SoftSpherical

Field Summary

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2ModifiedMorse(Space space)
P2ModifiedMorse(Space space, double epsilon, double re, double a, double z1, double z2, double coulombicCutoff)

Method Summary

Modifier and Type	Method	Description
double	d2u(double r2)	The second derivative of the pair energy, times the square of the separation: r^2 d^2u/dr^2.
double	du(double r2)	The derivative r*du/dr.
double	getA()
double	getEpsilon()
Dimension	getEpsilonDimension()
double	getRe()
Dimension	getSigmaDimension()
double	getZ1()
double	getZ2()
void	setA(double dummy)
void	setEpsilon(double eps)
void	setRe(double rEq)
void	setZ1(double dummy)
void	setZ2(double dummy)
double	u(double r2)	The energy u.
double	uInt(double rC)	Integral used for corrections to potential truncation.

Methods inherited from interface etomica.potential.IPotential

nBody

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.Potential

nBody

Methods inherited from class etomica.potential.Potential2SoftSpherical

energy, getRange, gradient, gradient, hyperVirial, integral, setBox, virial

Constructor Detail

P2ModifiedMorse

public P2ModifiedMorse(Space space)

P2ModifiedMorse

public P2ModifiedMorse(Space space,
                       double epsilon,
                       double re,
                       double a,
                       double z1,
                       double z2,
                       double coulombicCutoff)

Method Detail

u

public double u(double r2)

The energy u.

Parameters:

r2 - the square of the distance between the particles.

du

public double du(double r2)

The derivative r*du/dr.

Specified by:

du in interface Potential2Soft

Specified by:

du in class Potential2SoftSpherical

d2u

public double d2u(double r2)

The second derivative of the pair energy, times the square of the separation: r^2 d^2u/dr^2.

Specified by:

d2u in class Potential2SoftSpherical

uInt

public double uInt(double rC)

Integral used for corrections to potential truncation.

Specified by:

uInt in class Potential2SoftSpherical

getEpsilon

public double getEpsilon()

setEpsilon

public final void setEpsilon(double eps)

getEpsilonDimension

public Dimension getEpsilonDimension()

getRe

public double getRe()

setRe

public final void setRe(double rEq)

getSigmaDimension

public Dimension getSigmaDimension()

getA

public double getA()

setA

public final void setA(double dummy)

getZ1

public double getZ1()

setZ1

public final void setZ1(double dummy)

getZ2

public double getZ2()

setZ2

public final void setZ2(double dummy)