org.jmol.minimize.forcefield
Class Calculation

java.lang.Object
  extended by org.jmol.minimize.forcefield.Calculation
Direct Known Subclasses:
CalculationsUFF.AngleCalc, CalculationsUFF.DistanceCalc, CalculationsUFF.OOPCalc, CalculationsUFF.PairCalc, CalculationsUFF.TorsionCalc

abstract class Calculation
extends java.lang.Object


Field Summary
(package private)  MinAtom a
           
(package private)  MinAtom b
           
(package private)  MinAtom c
           
(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)  FFParam parA
           
(package private)  FFParam parB
           
(package private)  FFParam parC
           
(package private)  double rab
           
(package private)  double theta
           
 
Constructor Summary
Calculation()
           
 
Method Summary
(package private) abstract  double compute(java.lang.Object[] dataIn)
           
(package private)  double getEnergy()
           
(package private)  void getPointers(java.lang.Object[] dataIn)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

dE

double dE

parA

FFParam parA

parB

FFParam parB

parC

FFParam parC

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
Constructor Detail

Calculation

Calculation()
Method Detail

compute

abstract double compute(java.lang.Object[] dataIn)

getEnergy

double getEnergy()

getPointers

void getPointers(java.lang.Object[] dataIn)