Package etomica.potential

Class P2SoftSphericalTruncatedSwitched

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.P2SoftSphericalTruncatedSwitched

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class P2SoftSphericalTruncatedSwitched
extends Potential2
implements PotentialSoft

Wraps a soft-spherical potential to apply a truncation to it. The energy is switched from fully-on to 0 over a short range (i.e. from 0.95*rC to rC).

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected Vector	dr
protected Vector[]	gradient
protected Potential2SoftSpherical	potential
protected double	r2Cutoff
protected double	r2Switch
protected double	rCutoff
protected double	switchFac
protected int	taperOrder

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
P2SoftSphericalTruncatedSwitched(Space _space, Potential2SoftSpherical potential, double truncationRadius)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
protected double	getdFdr(double r)
protected double	getF(double r)
double	getRange()	Returns the truncation radius.
double	getSwitchFac()
double	getTruncationRadius()	Accessor method for the radial cutoff distance.
Dimension	getTruncationRadiusDimension()	Returns the dimension (length) of the radial cutoff distance.
PotentialSoft	getWrappedPotential()	Returns the wrapped potential.
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.
static void	main(java.lang.String[] args)
void	setBox(Box newBox)	Informs the potential of the box on which it acts.
void	setSwitchFac(double newSwitchFac)
void	setTruncationRadius(double rCut)	Mutator method for the radial cutoff distance.
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

rCutoff

protected double rCutoff

r2Cutoff

protected double r2Cutoff

potential

protected final Potential2SoftSpherical potential

dr

protected final Vector dr

boundary

protected Boundary boundary

gradient

protected final Vector[] gradient

taperOrder

protected int taperOrder

switchFac

protected double switchFac

r2Switch

protected double r2Switch

Constructor Detail

P2SoftSphericalTruncatedSwitched

public P2SoftSphericalTruncatedSwitched(Space _space,
                                        Potential2SoftSpherical potential,
                                        double truncationRadius)

Method Detail

getWrappedPotential

public PotentialSoft getWrappedPotential()

Returns the wrapped potential.

setTruncationRadius

public void setTruncationRadius(double rCut)

Mutator method for the radial cutoff distance.

getTruncationRadius

public double getTruncationRadius()

Accessor method for the radial cutoff distance.

getSwitchFac

public double getSwitchFac()

setSwitchFac

public void setSwitchFac(double newSwitchFac)

getRange

public double getRange()

Returns the truncation radius.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class Potential

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:

getF

protected double getF(double r)

getdFdr

protected double getdFdr(double r)

main

public static void main(java.lang.String[] args)

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

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

getTruncationRadiusDimension

public Dimension getTruncationRadiusDimension()

Returns the dimension (length) of the radial cutoff distance.

setBox

public void setBox(Box newBox)

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

Specified by:

setBox in class Potential