Package org.jmol.minimize.forcefield
Class Calculation
- java.lang.Object
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- org.jmol.minimize.forcefield.Calculation
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- Direct Known Subclasses:
MMFFAngleCalc
,MMFFDistanceCalc
,MMFFESCalc
,MMFFOOPCalc
,MMFFSBCalc
,MMFFTorsionCalc
,MMFFVDWCalc
,UFFAngleCalc
,UFFDistanceCalc
,UFFOOPCalc
,UFFTorsionCalc
,UFFVDWCalc
abstract class Calculation extends java.lang.Object
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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
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Constructor Summary
Constructors Constructor Description Calculation()
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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)
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Field Detail
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key
java.lang.Integer key
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dE
double dE
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a
MinAtom a
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b
MinAtom b
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c
MinAtom c
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d
MinAtom d
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ia
int ia
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ib
int ib
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ic
int ic
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id
int id
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iData
int[] iData
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dData
double[] dData
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delta
double delta
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rab
double rab
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theta
double theta
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energy
double energy
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calcs
Calculations calcs
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Method Detail
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set
Calculation set(Calculations calcs)
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setData
void setData(javajs.util.Lst<java.lang.Object[]> calc, int ia, int ib, double d)
- Parameters:
calc
-ia
-ib
-d
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compute
abstract double compute(java.lang.Object[] dataIn)
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getEnergy
double getEnergy()
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getPointers
void getPointers(java.lang.Object[] dataIn)
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