Package etomica.potential

Class P2LJQQ

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2LJQQ

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2LJQQ
extends Potential2SoftSpherical

Lennard Jones molecule with a quadrupole. This is for naphthalene/CO2 mixture virial coefficients calculation Both species are modeled as single site plus QQ from Albo modified from Jayant K. Singh

Field Summary

Fields

Modifier and Type	Field	Description
protected double	temperature

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2LJQQ(Space space)
P2LJQQ(Space space, double sigma, double epsilon, double momentSquared)

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	getEpsilon()
double	getQuadrupolarMomentSquare()
double	getSigma()
double	getTemperature()
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setEpsilon(double eps)
void	setQuadrupolarMomentSquare(double moment)
void	setSigma(double s)
void	setTemperature(double newTemperature)	Sets the temperature used for Boltzmann-weighting of the orientational average energy used in u(double) and integral(double)
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, virial

Field Detail

temperature

protected double temperature

Constructor Detail

P2LJQQ

public P2LJQQ(Space space)

P2LJQQ

public P2LJQQ(Space space,
              double sigma,
              double epsilon,
              double momentSquared)

Method Detail

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

getSigma

public double getSigma()

setSigma

public final void setSigma(double s)

getEpsilon

public double getEpsilon()

setEpsilon

public void setEpsilon(double eps)

setQuadrupolarMomentSquare

public void setQuadrupolarMomentSquare(double moment)

getQuadrupolarMomentSquare

public double getQuadrupolarMomentSquare()

setTemperature

public void setTemperature(double newTemperature)

Sets the temperature used for Boltzmann-weighting of the orientational average energy used in u(double) and integral(double)

getTemperature

public double getTemperature()

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)

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

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

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