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
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Field Summary
FieldsModifier and TypeFieldDescription(package private) MinAtom
(package private) MinAtom
(package private) MinAtom
(package private) Calculations
(package private) MinAtom
(package private) double[]
(package private) double
(package private) double
(package private) double
(package private) int
(package private) int
(package private) int
(package private) int
(package private) int[]
(package private) Integer
(package private) double
(package private) double
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescription(package private) abstract double
(package private) double
(package private) void
getPointers
(Object[] dataIn) (package private) Calculation
set
(Calculations calcs) (package private) void
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Field Details
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Constructor Details
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Calculation
Calculation()
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Method Details
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set
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setData
- Parameters:
calc
-ia
-ib
-d
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compute
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getEnergy
double getEnergy() -
getPointers
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