Package etomica.potential

Class P2Exp6

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2Exp6

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2Exp6
extends Potential2SoftSpherical

Exponential-6 atom-atom repulsion-dispersion potential. Given formula: U(r) = A*exp(-r/B) - C /r^6

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector	dr01

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2Exp6(Space _space)
P2Exp6(Space _space, double AA, double BB, double CC)

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()
Dimension	getADimension()
double	getB()
Dimension	getBDimension()
double	getC()
Dimension	getCDimension()
void	setA(double a)
void	setB(double b)
void	setC(double c)
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

Field Detail

dr01

protected final Vector dr01

Constructor Detail

P2Exp6

public P2Exp6(Space _space)

P2Exp6

public P2Exp6(Space _space,
              double AA,
              double BB,
              double CC)

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

getA

public double getA()

setA

public final void setA(double a)

getB

public double getB()

setB

public final void setB(double b)

getC

public double getC()

setC

public final void setC(double c)

getADimension

public Dimension getADimension()

getBDimension

public Dimension getBDimension()

getCDimension

public Dimension getCDimension()