Package etomica.models.rowley

Class P2RepRowley

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.models.rowley.P2RepRowley

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public final class P2RepRowley
extends Potential2SoftSpherical

Purely repulsive potential from Rowley et al (2006) used for interactions between satellite sites, X. These fudge sites are used to represent a region of high electron density belonging to the oxygen atom of simple alcohols. K.R. Schadel May 2008

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
P2RepRowley(Space space)
P2RepRowley(Space space, double BXX, double CXX)

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	getBXX()
Dimension	getBXXDimension()
double	getCXX()
void	setBXX(double eps)
void	setCXX(double a)
double	u(double r2)	The energy u.
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

Constructor Detail

P2RepRowley

public P2RepRowley(Space space)

P2RepRowley

public P2RepRowley(Space space,
                   double BXX,
                   double CXX)

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 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

getBXX

public double getBXX()

setBXX

public final void setBXX(double eps)

getBXXDimension

public Dimension getBXXDimension()

getCXX

public double getCXX()

setCXX

public final void setCXX(double a)