Package etomica.dimer

Class P1LepsHarmonic

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential1

etomica.dimer.P1LepsHarmonic

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class P1LepsHarmonic
extends Potential1
implements PotentialSoft

A combination of the basic LEPS potential describing 3 atoms moving in 1-dimension, paired with a harmonic potential.

Nested Class Summary

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

Potential1.Intramolecular

Field Summary

Fields

Modifier and Type	Field	Description
double	a
double	A1
double	A2
double	alpha
double	b
double	c
double	cs
double	dab
double	dac
double	dbc
double	kc
double	rac
double	rzero
double	sx1
double	sx2
double	sy1
double	sy2
double	xz1
double	xz2
double	yz1
double	yz2

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential1

boundary

Constructor Summary

Constructors

Constructor	Description
P1LepsHarmonic(Space space)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atom)	Returns the interaction energy between the given atoms.
Vector[]	gradient(IAtomList atom)	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 atom, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
double	virial(IAtomList atom)

Methods inherited from interface etomica.potential.IPotential

getRange, nBody, setBox

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

Methods inherited from class etomica.potential.Potential1

getRange, setBox

Field Detail

alpha

public double alpha

dab

public double dab

dbc

public double dbc

dac

public double dac

rzero

public double rzero

rac

public double rac

a

public double a

b

public double b

c

public double c

kc

public double kc

cs

public double cs

A1

public double A1

A2

public double A2

xz1

public double xz1

xz2

public double xz2

yz1

public double yz1

yz2

public double yz2

sx1

public double sx1

sx2

public double sx2

sy1

public double sy1

sy2

public double sy2

Constructor Detail

P1LepsHarmonic

public P1LepsHarmonic(Space space)

Method Detail

energy

public double energy(IAtomList atom)

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

gradient

public Vector[] gradient(IAtomList atom)

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 atom,
                         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 atom)

Specified by:

virial in interface PotentialSoft