Package etomica.liquidLJ

Class PotentialCalculationEnergySumCutoff

java.lang.Object

etomica.liquidLJ.PotentialCalculationEnergySumCutoff

All Implemented Interfaces:

PotentialCalculation

public class PotentialCalculationEnergySumCutoff
extends java.lang.Object
implements PotentialCalculation

Evaluates the energy summed over all iterated atoms. Each call to doCalculate accumulates the energy of the given potential applied to the atoms produced by the given iterator. Each such call accumulates a single sum, which can be accessed via the getSum() method. Sum is re-zeroed only upon a call to the zeroSum() method.

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected Box	box
protected Vector	dr
protected double[]	r2Cuts
protected double[]	sums

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationEnergySumCutoff(Space space, double[] cutoffs)

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Adds to the energy sum the energy values obtained from application of the given potential to the atoms produced by the given iterator.
double[]	getSums()	Returns the current value of the energy sum.
void	setBox(Box box)
void	zeroSum()	Sets the energy sum to zero, typically to begin a new energy-sum calculation.

Methods inherited from class java.lang.Object

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

Field Detail

sums

protected double[] sums

r2Cuts

protected double[] r2Cuts

dr

protected final Vector dr

box

protected Box box

boundary

protected Boundary boundary

Constructor Detail

PotentialCalculationEnergySumCutoff

public PotentialCalculationEnergySumCutoff(Space space,
                                           double[] cutoffs)

Method Detail

setBox

public void setBox(Box box)

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Adds to the energy sum the energy values obtained from application of the given potential to the atoms produced by the given iterator. Iterator is reset by method before beginning calculation.

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.

zeroSum

public void zeroSum()

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

getSums

public double[] getSums()

Returns the current value of the energy sum.