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 java.lang.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) java.lang.Integer`	`key`
`(package private) double`	`rab`
`(package private) double`	`theta`

Constructor Summary

Constructors
Constructor Description

Calculation()

Constructors
Constructor	Description
`Calculation()`

Method Summary

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

Parameters:: calc -; ia -; ib -; d -

compute

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

getEnergy
```
double getEnergy()
```

getPointers

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

Class Calculation

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

key

dE

a

b

c

d

ia

ib

ic

id

iData

dData

delta

rab

theta

energy

calcs

Constructor Detail

Calculation

Method Detail

set

setData

compute

getEnergy

getPointers