Package etomica.potential

Class P2ElectrostaticWithHardCore

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2ElectrostaticWithHardCore

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2ElectrostaticWithHardCore
extends Potential2SoftSpherical

Simple electrostatic potential class.

Field Summary

Fields

Modifier and Type	Field	Description
static boolean	checkE
protected double	q1
protected double	q2
protected double	qq
protected double	sigma

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2ElectrostaticWithHardCore(Space space)

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	getCharge1()	Returns the charge on the first type of atom.
double	getCharge2()	Returns the charge on the second type of atom.
void	setCharge1(double newCharge1)	Sets the charge on the first type of atom.
void	setCharge2(double newCharge2)	Sets the charge on the second type of atom.
void	setSigma(double sigma)
double	u(double r2)	The pair energy u(r^2) with no truncation applied.
double	uInt(double rc)	Integral of the potential, used to evaluate corrections for 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

q1

protected double q1

q2

protected double q2

qq

protected double qq

sigma

protected double sigma

checkE

public static boolean checkE

Constructor Detail

P2ElectrostaticWithHardCore

public P2ElectrostaticWithHardCore(Space space)

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

uInt

public double uInt(double rc)

Description copied from class: Potential2SoftSpherical

Integral of the potential, used to evaluate corrections for potential truncation. Specifically, this is the integral from rC (the argument) to infinity of u(r) A r^(D-1), where D is the spatial dimension, and A is the area of a unit sphere in D dimensions. Normally, the long-range potential correction would be obtained by multiplying this quantity by the pair density nPairs/V, where nPairs is the number of pairs of atoms affected by this potential, and V is the volume they occupy.

Specified by:

uInt in class Potential2SoftSpherical

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.

getCharge1

public double getCharge1()

Returns the charge on the first type of atom.

setCharge1

public void setCharge1(double newCharge1)

Sets the charge on the first type of atom.

getCharge2

public double getCharge2()

Returns the charge on the second type of atom.

setCharge2

public void setCharge2(double newCharge2)

Sets the charge on the second type of atom.

setSigma

public void setSigma(double sigma)