Package etomica.normalmode

Class PotentialCalculationSolidSuperCut

java.lang.Object

etomica.normalmode.PotentialCalculationSolidSuperCut

All Implemented Interfaces:

PotentialCalculation

Direct Known Subclasses:

PotentialCalculationSolidSuperCutLS

public class PotentialCalculationSolidSuperCut
extends java.lang.Object
implements PotentialCalculation

Sums the force on each iterated atom and adds it to the integrator agent associated with the atom.

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected Box	box
protected CoordinateDefinition	coordinateDefinition
protected double[]	dadbSum
protected Vector	dr
protected Vector	dr0
protected Vector	drA
protected Vector	drB
protected Vector	drSite0
protected Vector	drSite1
protected double[]	energySum
protected double	fac1
protected Vector	pTmp1
protected double[]	pzxySum
protected double[]	r2Cut
protected Space	space
protected double[]	sum1
protected double[]	virialSum

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationSolidSuperCut(Space space, CoordinateDefinition coordinateDefinition, double[] cutoffs)

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Adds forces due to given potential acting on the atoms produced by the iterator.
double[]	getDADBSum()	Returns sum of Fi dot ri
double[]	getEnergySum()
double[]	getPressure1()
double[]	getPzxy()
double[]	getVirialSum()
void	setBox(Box box)
void	zeroSum()

Methods inherited from class java.lang.Object

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

Field Detail

coordinateDefinition

protected final CoordinateDefinition coordinateDefinition

drSite0

protected final Vector drSite0

drSite1

protected final Vector drSite1

drA

protected final Vector drA

dr

protected final Vector dr

drB

protected final Vector drB

dr0

protected final Vector dr0

space

protected final Space space

pzxySum

protected double[] pzxySum

pTmp1

protected final Vector pTmp1

sum1

protected double[] sum1

virialSum

protected double[] virialSum

energySum

protected double[] energySum

dadbSum

protected double[] dadbSum

fac1

protected double fac1

box

protected Box box

boundary

protected Boundary boundary

r2Cut

protected final double[] r2Cut

Constructor Detail

PotentialCalculationSolidSuperCut

public PotentialCalculationSolidSuperCut(Space space,
                                         CoordinateDefinition coordinateDefinition,
                                         double[] cutoffs)

Method Detail

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Adds forces due to given potential acting on the atoms produced by the iterator. Implemented for only 1- and 2-body potentials.

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.

getPressure1

public double[] getPressure1()

getVirialSum

public double[] getVirialSum()

getPzxy

public double[] getPzxy()

getEnergySum

public double[] getEnergySum()

getDADBSum

public double[] getDADBSum()

Returns sum of Fi dot ri

zeroSum

public void zeroSum()

setBox

public void setBox(Box box)