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 Details
- 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 Details
- Calculation
  
  Calculation()
Method Details
- 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)