Package etomica.freeenergy.npath

Class P1ImageHarmonic

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential1

etomica.freeenergy.npath.P1ImageHarmonic

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class P1ImageHarmonic
extends Potential1
implements PotentialSoft

Created by andrew on 4/11/17.

Nested Class Summary

Nested classes/interfaces inherited from class etomica.potential.Potential1

Potential1.Intramolecular

Field Summary

Fields

Modifier and Type	Field	Description
protected IAtomList	allAtoms
protected Boundary	boundary
protected boolean	do21
protected Vector	dr
protected Vector[]	gradient
protected Vector	offset
protected int[]	partners
protected double	w
protected boolean	zeroF

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
P1ImageHarmonic(Space space, Vector offset, double w, boolean do21)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
void	findNOffset(Box box)
double	getDUDW(IAtomList atoms)
Vector	getOffset()
int	getPartner(int idx0)
double	getRange()	Returns zero.
double	getW()
Vector[]	gradient(IAtomList atoms)	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
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.
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setPartner(int idx0, int idx1)
void	setW(double newW)
void	setZeroForce(boolean doZeroForce)
double	virial(IAtomList atoms)

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

Field Detail

offset

protected final Vector offset

dr

protected final Vector dr

gradient

protected final Vector[] gradient

w

protected double w

boundary

protected Boundary boundary

allAtoms

protected IAtomList allAtoms

zeroF

protected boolean zeroF

do21

protected boolean do21

partners

protected int[] partners

Constructor Detail

P1ImageHarmonic

public P1ImageHarmonic(Space space,
                       Vector offset,
                       double w,
                       boolean do21)

Method Detail

findNOffset

public void findNOffset(Box box)

getPartner

public int getPartner(int idx0)

setPartner

public void setPartner(int idx0,
                       int idx1)

getOffset

public Vector getOffset()

getW

public double getW()

setW

public void setW(double newW)

getDUDW

public double getDUDW(IAtomList atoms)

getRange

public double getRange()

Description copied from class: Potential1

Returns zero.

Specified by:

getRange in interface IPotential

Overrides:

getRange in class Potential1

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 Potential1

energy

public double energy(IAtomList atoms)

Description copied from class: Potential

Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more atoms in the AtomSet.

Specified by:

energy in interface IPotentialAtomic

Specified by:

energy in class Potential

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

setZeroForce

public void setZeroForce(boolean doZeroForce)

gradient

public Vector[] gradient(IAtomList atoms)

Description copied from interface: PotentialSoft

Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of atoms in the AtomSet.

Specified by:

gradient in interface PotentialSoft

Returns:

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