Package etomica.potential

Class P2PenetrableBond

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2HardSpherical

etomica.potential.P2PenetrableBond

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Spherical, PotentialHard

public class P2PenetrableBond
extends Potential2HardSpherical

Potential with a well having a finite potential on either side. Similar to P2HardBond, but allows for separations greater or less than the well separation.

Field Summary

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2HardSpherical

boundary, dr

Constructor Summary

Constructors

Constructor	Description
P2PenetrableBond(Space space)
P2PenetrableBond(Space space, double bondLength, double bondDelta, boolean ignoreOverlap)

Method Summary

Modifier and Type	Method	Description
void	bump(IAtomList pair, double falseTime)	Implements collision dynamics between two square-well atoms.
double	collisionTime(IAtomList pair, double falseTime)	Computes the time of collision of the given atom(s) with the hard potential, assuming no intervening collisions.
double	energyChange()	returns change in potential energy due to the last collision
double	getBondDelta()	Accessor method for the bond extension factor
double	getBondLength()	Accessor method for the bond length
Dimension	getBondLengthDimension()
double	getEpsInner()
Dimension	getEpsInnerDimension()
double	getEpsOuter()
Dimension	getEpsOuterDimension()
double	getRange()	Returns infinity.
double	lastCollisionVirial()	Value of the virial from the most recent collision.
Tensor	lastCollisionVirialTensor()	Value of the virial from the most recent collision, decomposed into it tensoral elements.
void	setBondDelta(double d)	Sets the bond extension factor (max = length * (1+delta))
void	setBondLength(double l)	Setter method for the bond length
void	setEpsInner(double epsInner)
void	setEpsOuter(double epsOuter)
double	u(double r2)	Returns 0 if the bond is within the required distance, infinity if not.

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.Potential2HardSpherical

energy, setBox

Constructor Detail

P2PenetrableBond

public P2PenetrableBond(Space space)

P2PenetrableBond

public P2PenetrableBond(Space space,
                        double bondLength,
                        double bondDelta,
                        boolean ignoreOverlap)

Method Detail

getBondLength

public final double getBondLength()

Accessor method for the bond length

getBondDelta

public final double getBondDelta()

Accessor method for the bond extension factor

setBondLength

public final void setBondLength(double l)

Setter method for the bond length

setBondDelta

public final void setBondDelta(double d)

Sets the bond extension factor (max = length * (1+delta))

getBondLengthDimension

public final Dimension getBondLengthDimension()

bump

public void bump(IAtomList pair,
                 double falseTime)

Implements collision dynamics between two square-well atoms. Includes all possibilities involving collision of hard cores, and collision of wells both approaching and diverging

lastCollisionVirial

public final double lastCollisionVirial()

Description copied from interface: PotentialHard

Value of the virial from the most recent collision.

Returns:

double virial value

lastCollisionVirialTensor

public final Tensor lastCollisionVirialTensor()

Description copied from interface: PotentialHard

Value of the virial from the most recent collision, decomposed into it tensoral elements.

Returns:

Tensor

collisionTime

public double collisionTime(IAtomList pair,
                            double falseTime)

Description copied from interface: PotentialHard

Computes the time of collision of the given atom(s) with the hard potential, assuming no intervening collisions. Usually assumes free-flight between collisions.

u

public double u(double r2)

Returns 0 if the bond is within the required distance, infinity if not.

Specified by:

u in interface Potential2Spherical

Specified by:

u in class Potential2HardSpherical

Parameters:

r2 - the square of the distance between the particles.

getRange

public double getRange()

Returns infinity.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class Potential

getEpsInner

public double getEpsInner()

setEpsInner

public void setEpsInner(double epsInner)

getEpsOuter

public double getEpsOuter()

setEpsOuter

public void setEpsOuter(double epsOuter)

getEpsInnerDimension

public Dimension getEpsInnerDimension()

getEpsOuterDimension

public Dimension getEpsOuterDimension()

energyChange

public double energyChange()

Description copied from interface: PotentialHard

returns change in potential energy due to the last collision