Package etomica.potential

Class P2HC2Yukawa

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2HC2Yukawa

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public final class P2HC2Yukawa
extends Potential2SoftSpherical

Hard-core plus two Yukawa fluid (HC2Yukawa): A Lennard-Jones like potential. ================================================================================================================================== 2001. Pini, Stell, and Wilding. "Liquid-gas box behaviour of an argon-like fluid modelled by the hard-core two-Yukawa potential" ================================================================================================================================== | infinity r <= sigma U(r) = | |(A1/r) * exp[-z1 * (r - sigma)] - (A2 * epsilon/r) * exp[-z2 * (r - sigma)] r > sigma LJ behavior parameters: A1 = 1.6438 * sigma z1 = 14.7 / sigma A2 = 2.03 * sigma z2 = 2.69 / sigma

Field Summary

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, gradient

Constructor Summary

Constructors

Constructor	Description
P2HC2Yukawa(Space _space)
P2HC2Yukawa(Space _space, double sigma, double epsilon)

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 of the pair energy, times the separation r: r du/dr.
double	energy(IAtomList atoms)	Energy of the pair as given by the u(double) method
double	getEpsilon()
double	getRange()	Returns infinity.
double	getSigma()	Accessor methods for size and energy parameters.
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setEpsilon(double eps)	Mutator methods for size and energy parameters.
void	setParameters(double s)	Parameter calculation method.
void	setSigma(double s)
double	u(double r2)	Energy method.
double	uInt(double rC)	Integral from rC to infinity.

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

gradient, gradient, hyperVirial, integral, virial

Constructor Detail

P2HC2Yukawa

public P2HC2Yukawa(Space _space)

P2HC2Yukawa

public P2HC2Yukawa(Space _space,
                   double sigma,
                   double epsilon)

Method Detail

d2u

public double d2u(double r2)

Description copied from class: Potential2SoftSpherical

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

du

public double du(double r2)

Description copied from class: Potential2SoftSpherical

The derivative of the pair energy, times the separation r: r du/dr.

Specified by:

du in interface Potential2Soft

Specified by:

du in class Potential2SoftSpherical

getRange

public double getRange()

Description copied from class: Potential2SoftSpherical

Returns infinity. May be overridden to define a finite-ranged potential.

Specified by:

getRange in interface IPotential

Overrides:

getRange in class Potential2SoftSpherical

setBox

public void setBox(Box box)

Description copied from class: Potential

Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());

Specified by:

setBox in interface IPotential

Overrides:

setBox in class Potential2SoftSpherical

u

public double u(double r2)

Energy method. u(double r) form.

Parameters:

r2 - the square of the distance between the particles.

energy

public double energy(IAtomList atoms)

Energy of the pair as given by the u(double) method

Specified by:

energy in interface IPotentialAtomic

Overrides:

energy in class Potential2SoftSpherical

uInt

public double uInt(double rC)

Integral from rC to infinity.

Specified by:

uInt in class Potential2SoftSpherical

getSigma

public double getSigma()

Accessor methods for size and energy parameters.

getEpsilon

public double getEpsilon()

setEpsilon

public final void setEpsilon(double eps)

Mutator methods for size and energy parameters.

setSigma

public final void setSigma(double s)

setParameters

public final void setParameters(double s)

Parameter calculation method.