Package etomica.potential

Class PotentialGroupSoft

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.PotentialGroup

etomica.potential.PotentialGroupSoft

All Implemented Interfaces:

IPotential, IPotentialMolecular, PotentialMolecularSoft

public class PotentialGroupSoft
extends PotentialGroup
implements PotentialMolecularSoft

include virial and gradient for a molecular potential

Nested Class Summary

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

PotentialGroup.PotentialLinker

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector[]	gradients
protected IMoleculePositionDefinition	positionDefinition
protected double	truncation

Fields inherited from class etomica.potential.PotentialGroup

box, criterion, first, potentialMaster

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
PotentialGroupSoft(int nBody, Space space, double truncation)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList pair)	Returns the interaction energy between the given molecules.
double	getTruncation()
Vector[]	gradient(IMoleculeList basisAtoms)	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(IMoleculeList atoms, Tensor pressureTensor)	Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor.
void	setTruncation(double truncation)
double	virial(IMoleculeList pair)

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.PotentialGroup

addPotential, addPotential, addPotential, calculate, contains, getAtomTypes, getPotentials, getRange, isEnabled, removePotential, setBox, setEnabled, setPotentialMaster

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

gradients

protected final Vector[] gradients

positionDefinition

protected final IMoleculePositionDefinition positionDefinition

truncation

protected double truncation

Constructor Detail

PotentialGroupSoft

public PotentialGroupSoft(int nBody,
                          Space space,
                          double truncation)

Method Detail

getTruncation

public double getTruncation()

setTruncation

public void setTruncation(double truncation)

energy

public double energy(IMoleculeList pair)

Description copied from class: PotentialMolecular

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

Specified by:

energy in interface IPotentialMolecular

Overrides:

energy in class PotentialGroup

virial

public double virial(IMoleculeList pair)

Specified by:

virial in interface PotentialMolecularSoft

gradient

public Vector[] gradient(IMoleculeList basisAtoms)

Description copied from interface: PotentialMolecularSoft

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 molecules in the IMoleculeList.

Specified by:

gradient in interface PotentialMolecularSoft

gradient

public Vector[] gradient(IMoleculeList atoms,
                         Tensor pressureTensor)

Description copied from interface: PotentialMolecularSoft

Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules 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 PotentialMolecularSoft