Package etomica.potential

Class P2Harmonic

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2Harmonic

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2Harmonic
extends Potential2SoftSpherical

Harmonic Well interatomic potential. Spherically symmetric potential of the form u(r) = 0.5*springConstant*(r-r0)^2 where springConstant describes the strength of the pair interaction.

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
P2Harmonic(Space space, double w)
P2Harmonic(Space space, double w, double r0)

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	getR0()	Separation at which potential is at its minimum.
Dimension	getR0Dimension()
double	getSpringConstant()	Accessor method for harmonic energy parameter
Dimension	getSpringConstantDimension()	Not implemented correctly.
void	setR0(double r0)	Sets the the separation at which potential is at its minimum.
void	setSpringConstant(double factor)	Accessor method for harmonic energy parameter
double	u(double r2)	The pair energy u(r^2) with no truncation applied.
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

P2Harmonic

public P2Harmonic(Space space,
                  double w)

P2Harmonic

public P2Harmonic(Space space,
                  double w,
                  double r0)

Parameters:

space -

w - spring constant

r0 - Separation at which potential is at its minimum. Default is zero.

Method Detail

u

public double u(double r2)

Description copied from interface: Potential2Spherical

The pair energy u(r^2) with no truncation applied.

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

getSpringConstant

public double getSpringConstant()

Accessor method for harmonic energy parameter

setSpringConstant

public void setSpringConstant(double factor)

Accessor method for harmonic energy parameter

getSpringConstantDimension

public Dimension getSpringConstantDimension()

Not implemented correctly. Should be energy/length^2.

getR0

public double getR0()

Separation at which potential is at its minimum.

Returns:

double

setR0

public void setR0(double r0)

Sets the the separation at which potential is at its minimum.

Parameters:

r0 - The r0 to set

getR0Dimension

public Dimension getR0Dimension()