Package etomica.models.nitrogen

Class FiniteDifferenceDerivativeCGNitrogenBeta

java.lang.Object

etomica.models.nitrogen.FiniteDifferenceDerivativeCGNitrogenBeta

public class FiniteDifferenceDerivativeCGNitrogenBeta
extends java.lang.Object

Finite Difference Derivative Class that is used by Conjugate Gradients related classes This class returns the potential energy and the first derivative of lattice energy PAY ATTENTION to variable: fixedDeltaU

Field Summary

Fields

Modifier and Type	Field	Description
protected double[][]	a
protected Box	box
protected CoordinateDefinition	coordinateDefinition
protected double	deltaU
protected double	errt
protected double	fac
protected MeterPotentialEnergy	meterPotential

Constructor Summary

Constructors

Constructor	Description
FiniteDifferenceDerivativeCGNitrogenBeta(Box box, PotentialMaster potentialMaster, CoordinateDefinition coordinateDefinition)

Method Summary

Modifier and Type	Method	Description
double	computeA(int[] d, double[] parameter, double deltaU)
double	dphi_du(int[] d, double[] parameter)
double	f(double[] parameter)
double[]	generateNewU(double[] parameter)
double	getFixedDeltaU()
void	setFixedDeltaU(double fixedDeltaU)
void	setToInitialPosition(double[] parameter)

Methods inherited from class java.lang.Object

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

Field Detail

coordinateDefinition

protected CoordinateDefinition coordinateDefinition

meterPotential

protected MeterPotentialEnergy meterPotential

box

protected Box box

deltaU

protected double deltaU

errt

protected double errt

fac

protected double fac

a

protected double[][] a

Constructor Detail

FiniteDifferenceDerivativeCGNitrogenBeta

public FiniteDifferenceDerivativeCGNitrogenBeta(Box box,
                                                PotentialMaster potentialMaster,
                                                CoordinateDefinition coordinateDefinition)

Method Detail

f

public double f(double[] parameter)

dphi_du

public double dphi_du(int[] d,
                      double[] parameter)

computeA

public double computeA(int[] d,
                       double[] parameter,
                       double deltaU)

setToInitialPosition

public void setToInitialPosition(double[] parameter)

getFixedDeltaU

public double getFixedDeltaU()

setFixedDeltaU

public void setFixedDeltaU(double fixedDeltaU)

generateNewU

public double[] generateNewU(double[] parameter)