Package etomica.modules.droplet

Class P2Cohesion

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.modules.droplet.P2Cohesion

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2Cohesion
extends Potential2SoftSpherical
implements IPotentialAtomic

Cohesive potential for mesoscale droplet simulation

Field Summary

Fields

Modifier and Type	Field	Description
protected double	dv
protected double	epsilon
protected double	epsilonSq
protected double	fac
protected AtomTest	liquidFilter
protected boolean	useSurfaceOnly

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2Cohesion(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	energy(IAtomList atoms)	Energy of the pair as given by the u(double) method
double	getDv()
double	getEpsilon()
java.util.function.Predicate<IAtom>	getLiquidFilter()
double	getRange()	Returns infinity.
boolean	getUseSurfaceOnly()
Vector[]	gradient(IAtomList atoms)	Gradient of the pair potential as given by the du(double) method.
Vector[]	gradient(IAtomList atoms, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
double	hyperVirial(IAtomList atoms)	Hypervirial of the pair as given by the du(double) and d2u(double) methods
void	setDv(double newDv)
void	setEpsilon(double newEpsilon)
void	setLiquidFilter(AtomTest newLiquidFilter)
void	setUseSurfaceOnly(boolean newUseSurfaceOnly)
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.
double	virial(IAtomList atoms)	Virial of the pair as given by the du(double) method

Methods inherited from interface etomica.potential.IPotential

nBody, setBox

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

integral, setBox

Field Detail

epsilon

protected double epsilon

epsilonSq

protected double epsilonSq

fac

protected double fac

dv

protected double dv

useSurfaceOnly

protected boolean useSurfaceOnly

liquidFilter

protected AtomTest liquidFilter

Constructor Detail

P2Cohesion

public P2Cohesion(Space space)

Method Detail

energy

public double energy(IAtomList atoms)

Description copied from class: Potential2SoftSpherical

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

Specified by:

energy in interface IPotentialAtomic

Overrides:

energy in class Potential2SoftSpherical

gradient

public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)

Description copied from interface: PotentialSoft

Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.

Specified by:

gradient in interface PotentialSoft

Overrides:

gradient in class Potential2SoftSpherical

gradient

public Vector[] gradient(IAtomList atoms)

Description copied from class: Potential2SoftSpherical

Gradient of the pair potential as given by the du(double) method.

Specified by:

gradient in interface PotentialSoft

Overrides:

gradient in class Potential2SoftSpherical

Returns:

hyperVirial

public double hyperVirial(IAtomList atoms)

Description copied from class: Potential2SoftSpherical

Hypervirial of the pair as given by the du(double) and d2u(double) methods

Specified by:

hyperVirial in interface Potential2Soft

Overrides:

hyperVirial in class Potential2SoftSpherical

virial

public double virial(IAtomList atoms)

Description copied from class: Potential2SoftSpherical

Virial of the pair as given by the du(double) method

Specified by:

virial in interface PotentialSoft

Overrides:

virial 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

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.

Specified by:

u in interface Potential2Spherical

Parameters:

r2 - the square of the distance between the particles.

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

setEpsilon

public void setEpsilon(double newEpsilon)

getEpsilon

public double getEpsilon()

setDv

public void setDv(double newDv)

getDv

public double getDv()

setLiquidFilter

public void setLiquidFilter(AtomTest newLiquidFilter)

getLiquidFilter

public java.util.function.Predicate<IAtom> getLiquidFilter()

setUseSurfaceOnly

public void setUseSurfaceOnly(boolean newUseSurfaceOnly)

getUseSurfaceOnly

public boolean getUseSurfaceOnly()