Package etomica.potential

Class P3CPSNonAdditiveHeSimplified

java.lang.Object

etomica.potential.Potential

etomica.potential.P3CPSNonAdditiveHeSimplified

All Implemented Interfaces:

IPotential, IPotentialAtomic, IPotentialAtomicMultibody, PotentialSoft

public class P3CPSNonAdditiveHeSimplified
extends Potential
implements PotentialSoft, IPotentialAtomicMultibody

Simplified version of ab initio, non-additive trimer potential for He developed by Cencek, Patkowski, and Szalewicz JCP 131 064105 2009.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	A
protected double	alpha
protected double	b
protected double	B
static boolean	bigAngle
protected Boundary	boundary
protected Vector	drAB
protected Vector	drAC
protected Vector	drBC
protected double	exitflag
protected double	fval
protected Vector[]	gradient
double[]	params
protected double[][]	Rpow
boolean	verbose
protected double	Z

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
P3CPSNonAdditiveHeSimplified(Space space)

Method Summary

Modifier and Type	Method	Description
double	energy(double[] r2)	Returns the energy for a configuration of atoms having the given pair separations (squared distances).
protected double	energy(double RAB, double RAC, double RBC, double costhetaA, double costhetaB, double costhetaC)
double	energy(IAtomList atomSet)	Returns the interaction energy between the given atoms.
double	getRange()	Returns the range over which the potential applies.
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 box)	Informs the potential of the box on which it acts.
void	setNullRegionMethod(int nullRegionMethod)
void	setParameters(double temperatureK)
void	setParameters(java.lang.String file)
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

drAB

protected final Vector drAB

drAC

protected final Vector drAC

drBC

protected final Vector drBC

boundary

protected Boundary boundary

gradient

protected final Vector[] gradient

bigAngle

public static boolean bigAngle

A

protected double A

alpha

protected double alpha

Z

protected double Z

B

protected double B

b

protected double b

Rpow

protected final double[][] Rpow

exitflag

protected double exitflag

fval

protected double fval

params

public double[] params

verbose

public boolean verbose

Constructor Detail

P3CPSNonAdditiveHeSimplified

public P3CPSNonAdditiveHeSimplified(Space space)

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

Specified by:

setBox in class Potential

setNullRegionMethod

public void setNullRegionMethod(int nullRegionMethod)

setParameters

public void setParameters(double temperatureK)

setParameters

public void setParameters(java.lang.String file)

energy

public double energy(IAtomList atomSet)

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

energy

public double energy(double[] r2)

Description copied from interface: IPotentialAtomicMultibody

Returns the energy for a configuration of atoms having the given pair separations (squared distances). The pairs are listed in the order 0-1, 0-2... 0-n, 1-2...1-n, 2-3...

Specified by:

energy in interface IPotentialAtomicMultibody

energy

protected double energy(double RAB,
                        double RAC,
                        double RBC,
                        double costhetaA,
                        double costhetaB,
                        double costhetaC)

getRange

public double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

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:

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

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

main

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