Package etomica.potential

Class P2SemiclassicalAtomic

java.lang.Object

etomica.potential.P2SemiclassicalAtomic

All Implemented Interfaces:

IPotential, IPotentialAtomic

public class P2SemiclassicalAtomic
extends java.lang.Object
implements IPotentialAtomic

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	P2SemiclassicalAtomic.AtomInfo

Field Summary

Fields

Modifier and Type	Field	Description
protected java.util.Map<AtomType,P2SemiclassicalAtomic.AtomInfo>	agents
protected double	fac
protected IPotentialTorque	p2Classy
protected Space	space
protected double	temperature

Constructor Summary

Constructors

Constructor	Description
P2SemiclassicalAtomic(Space space, IPotentialTorque p2Classy, double temperature)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList 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	setAtomInfo(AtomType species, P2SemiclassicalAtomic.AtomInfo moleculeInfo)
void	setBox(Box box)	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
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 IPotentialTorque p2Classy

agents

protected final java.util.Map<AtomType,P2SemiclassicalAtomic.AtomInfo> agents

space

protected final Space space

temperature

protected double temperature

fac

protected double fac

Constructor Detail

P2SemiclassicalAtomic

public P2SemiclassicalAtomic(Space space,
                             IPotentialTorque p2Classy,
                             double temperature)

Method Detail

setAtomInfo

public void setAtomInfo(AtomType species,
                        P2SemiclassicalAtomic.AtomInfo 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(IAtomList molecules)

Description copied from interface: IPotentialAtomic

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