Package org.jmol.minimize.forcefield

Class Calculation

java.lang.Object

org.jmol.minimize.forcefield.Calculation

Direct Known Subclasses:

MMFFAngleCalc, MMFFDistanceCalc, MMFFESCalc, MMFFOOPCalc, MMFFSBCalc, MMFFTorsionCalc, MMFFVDWCalc, UFFAngleCalc, UFFDistanceCalc, UFFOOPCalc, UFFTorsionCalc, UFFVDWCalc

abstract class Calculation
extends Object

Field Summary

Fields

Modifier and Type	Field	Description
(package private) MinAtom	a
(package private) MinAtom	b
(package private) MinAtom	c
(package private) Calculations	calcs
(package private) MinAtom	d
(package private) double[]	dData
(package private) double	dE
(package private) double	delta
(package private) double	energy
(package private) int	ia
(package private) int	ib
(package private) int	ic
(package private) int	id
(package private) int[]	iData
(package private) Integer	key
(package private) double	rab
(package private) double	theta

Constructor Summary

Constructors

Constructor	Description
Calculation()

Method Summary

Modifier and Type	Method	Description
(package private) abstract double	compute(Object[] dataIn)
(package private) double	getEnergy()
(package private) void	getPointers(Object[] dataIn)
(package private) Calculation	set(Calculations calcs)
(package private) void	setData(javajs.util.Lst<Object[]> calc, int ia, int ib, double d)

Methods inherited from class java.lang.Object

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

Field Detail

key

Integer key

dE

double dE

a

MinAtom a

b

MinAtom b

c

MinAtom c

d

MinAtom d

ia

int ia

ib

int ib

ic

int ic

id

int id

iData

int[] iData

dData

double[] dData

delta

double delta

rab

double rab

theta

double theta

energy

double energy

calcs

Calculations calcs

Constructor Detail

Calculation

Calculation()

Method Detail

set

Calculation set(Calculations calcs)

setData

void setData(javajs.util.Lst<Object[]> calc,
             int ia,
             int ib,
             double d)

Parameters:

calc -

ia -

ib -

d -

compute

abstract double compute(Object[] dataIn)

getEnergy

double getEnergy()

getPointers

void getPointers(Object[] dataIn)