Package etomica.normalmode

Class PotentialCalculationLJSP

java.lang.Object

etomica.normalmode.PotentialCalculationLJSP

All Implemented Interfaces:

PotentialCalculation

public class PotentialCalculationLJSP
extends java.lang.Object
implements PotentialCalculation

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected CoordinateDefinition	coordinateDefinition
protected double	dP
protected Vector	dri
protected Vector	drij
protected Vector	drj
protected Vector	drj_tmp
protected double	f1
protected double	fe
protected double	fee
protected int	nMol
protected Vector	rij
protected Vector	Rij
protected Space	space
protected Vector	T1ij
protected Vector	T2ij
protected Vector	T3ij
protected double	temperature
protected double	volume

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationLJSP(Space space, Box box, CoordinateDefinition coordinateDefinition, double temperature, double dP, double f1, double fe, double fee)

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Method giving the specific calculation performed by this class.
protected double	function(Vector rij, Vector T1ij, Vector T2ij, double dW, double d2W)
double[]	getSum()	Returns the current value of the energy sum.
void	reset()	Sets the virial sum to zero, typically to begin a new virial-sum calculation.

Methods inherited from class java.lang.Object

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

Field Detail

volume

protected double volume

temperature

protected double temperature

dP

protected double dP

f1

protected double f1

fe

protected double fe

fee

protected double fee

nMol

protected int nMol

rij

protected final Vector rij

Rij

protected final Vector Rij

drj

protected final Vector drj

dri

protected final Vector dri

drij

protected final Vector drij

drj_tmp

protected final Vector drj_tmp

T1ij

protected final Vector T1ij

T2ij

protected final Vector T2ij

T3ij

protected final Vector T3ij

space

protected final Space space

box

protected final Box box

coordinateDefinition

protected final CoordinateDefinition coordinateDefinition

Constructor Detail

PotentialCalculationLJSP

public PotentialCalculationLJSP(Space space,
                                Box box,
                                CoordinateDefinition coordinateDefinition,
                                double temperature,
                                double dP,
                                double f1,
                                double fe,
                                double fee)

Method Detail

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Description copied from interface: PotentialCalculation

Method giving the specific calculation performed by this class.

Specified by:

doCalculation in interface PotentialCalculation

Parameters:

atoms - IAtomSet the atom sets for which the calculation is performed.

potential - The potential used to apply the action defined by this class.

function

protected double function(Vector rij,
                          Vector T1ij,
                          Vector T2ij,
                          double dW,
                          double d2W)

reset

public void reset()

Sets the virial sum to zero, typically to begin a new virial-sum calculation.

getSum

public double[] getSum()

Returns the current value of the energy sum.