org.jmol.minimize.forcefield

Class Calculation

abstract class Calculation extends Object

Field Summary
MinAtoma
MinAtomb
MinAtomc
MinAtomd
double[]dData
doubledelta
doubledE
doubleenergy
intia
intib
intic
intid
int[]iData
FFParamparA
FFParamparB
FFParamparC
doublerab
doubletheta
Method Summary
abstract doublecompute(Object[] dataIn)
doublegetEnergy()
voidgetPointers(Object[] dataIn)

Field Detail

a

MinAtom a

b

MinAtom b

c

MinAtom c

d

MinAtom d

dData

double[] dData

delta

double delta

dE

double dE

energy

double energy

ia

int ia

ib

int ib

ic

int ic

id

int id

iData

int[] iData

parA

FFParam parA

parB

FFParam parB

parC

FFParam parC

rab

double rab

theta

double theta

Method Detail

compute

abstract double compute(Object[] dataIn)

getEnergy

double getEnergy()

getPointers

void getPointers(Object[] dataIn)