Package etomica.potential

Class P2SemiclassicalMolecular

java.lang.Object

etomica.potential.P2SemiclassicalMolecular

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class P2SemiclassicalMolecular
extends java.lang.Object
implements IPotentialMolecular

Effective semiclassical molecular potential using the approach of Takahashi and Imada http://dx.doi.org/10.1143/JPSJ.53.3765 as described by Schenter http://dx.doi.org/10.1063/1.1505441

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static interface	P2SemiclassicalMolecular.MoleculeInfo
static class	P2SemiclassicalMolecular.MoleculeInfoBrute

Field Summary

Fields

Modifier and Type	Field	Description
protected double	fac
protected IPotentialMolecularTorque	p2Classy
protected Space	space
protected double	temperature

Constructor Summary

Constructors

Constructor	Description
P2SemiclassicalMolecular(Space space, IPotentialMolecularTorque p2Classy)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList molecules)	Returns the interaction energy between the given atoms.
double	getRange()	Returns the range over which the potential applies.
int	nBody()	The number of atoms on which the potential depends.
void	setBox(Box box)	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
void	setMoleculeInfo(ISpecies species, P2SemiclassicalMolecular.MoleculeInfo moleculeInfo)
void	setTemperature(double newTemperature)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

p2Classy

protected final IPotentialMolecularTorque p2Classy

temperature

protected double temperature

fac

protected double fac

space

protected final Space space

Constructor Detail

P2SemiclassicalMolecular

public P2SemiclassicalMolecular(Space space,
                                IPotentialMolecularTorque p2Classy)

Method Detail

setMoleculeInfo

public void setMoleculeInfo(ISpecies species,
                            P2SemiclassicalMolecular.MoleculeInfo moleculeInfo)

setTemperature

public void setTemperature(double newTemperature)

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

setBox

public void setBox(Box box)

Description copied from interface: IPotential

Informs the potential of the box on which it acts so that it can properly consider the boundaries.

Specified by:

setBox in interface IPotential

nBody

public int nBody()

Description copied from interface: IPotential

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential

energy

public double energy(IMoleculeList molecules)

Description copied from interface: IPotentialMolecular

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

Specified by:

energy in interface IPotentialMolecular