Package etomica.models.nitrogen

Class CalcAnalytical2ndDerivativeNitrogen

java.lang.Object

etomica.models.nitrogen.CalcAnalytical2ndDerivativeNitrogen

public class CalcAnalytical2ndDerivativeNitrogen
extends java.lang.Object

Determine the second derivative of the atomic/ molecular potential energy w.r.t. to its generalized coordinates, u, where u is defined as the relative deviation of the atom/ molecule from its nominal position Analytic expression of the derivative for interparticle interaction ONLY - this DOES NOT include the self-term

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected CoordinateDefinitionNitrogen	coordinateDefinition
protected double[][]	d2r
protected boolean	doLatticeSum
protected Vector[]	dUdRotA
protected Vector[]	dUdRotB
protected Vector[][]	initMolecOrientation
protected MoleculePair	pair
protected P2Nitrogen	potential
protected Vector[][]	secDerXr
protected Space	space
protected DataTensor	tensorTrans
protected Vector	workVec

Constructor Summary

Constructors

Constructor	Description
CalcAnalytical2ndDerivativeNitrogen(Space space, Box box, P2Nitrogen potential, CoordinateDefinitionNitrogen coordinateDefinition)
CalcAnalytical2ndDerivativeNitrogen(Space space, Box box, P2Nitrogen potential, CoordinateDefinitionNitrogen coordinateDefinition, boolean doLatticeSum, double rC)

Method Summary

Modifier and Type	Method	Description
double[][]	d2phi_du2(int[] moleculei)

Methods inherited from class java.lang.Object

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

Field Detail

initMolecOrientation

protected Vector[][] initMolecOrientation

secDerXr

protected Vector[][] secDerXr

dUdRotA

protected Vector[] dUdRotA

dUdRotB

protected Vector[] dUdRotB

box

protected Box box

space

protected Space space

coordinateDefinition

protected CoordinateDefinitionNitrogen coordinateDefinition

potential

protected P2Nitrogen potential

workVec

protected Vector workVec

doLatticeSum

protected boolean doLatticeSum

d2r

protected double[][] d2r

pair

protected MoleculePair pair

tensorTrans

protected DataTensor tensorTrans

Constructor Detail

CalcAnalytical2ndDerivativeNitrogen

public CalcAnalytical2ndDerivativeNitrogen(Space space,
                                           Box box,
                                           P2Nitrogen potential,
                                           CoordinateDefinitionNitrogen coordinateDefinition)

CalcAnalytical2ndDerivativeNitrogen

public CalcAnalytical2ndDerivativeNitrogen(Space space,
                                           Box box,
                                           P2Nitrogen potential,
                                           CoordinateDefinitionNitrogen coordinateDefinition,
                                           boolean doLatticeSum,
                                           double rC)

Method Detail

d2phi_du2

public double[][] d2phi_du2(int[] moleculei)