Package etomica.potential

Class P2Dreiding

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2Dreiding

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2Dreiding
extends Potential2SoftSpherical

Dreiding potential. U(r) = alpha * (R - Re)^2 where alpha is the potential's energy parameter, which equals 0.5*Ke (Ke = force constant) Re is the equilibrium bond radius

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
P2Dreiding(Space space, double Re, double alpha)

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	getAlpha()
double	getBondLength()
void	setAlpha(double a)
void	setBondLength(double b)
double	u(double r2)	harmonic oscillator
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

P2Dreiding

public P2Dreiding(Space space,
                  double Re,
                  double alpha)

Method Detail

u

public double u(double r2)

harmonic oscillator

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

getAlpha

public double getAlpha()

setAlpha

public final void setAlpha(double a)

getBondLength

public double getBondLength()

setBondLength

public final void setBondLength(double b)