org.jmol.minimize.forcefield

Class CalculationsMMFF.ESCalc

java.lang.Object

org.jmol.minimize.forcefield.Calculation

org.jmol.minimize.forcefield.Calculations.PairCalc

org.jmol.minimize.forcefield.CalculationsMMFF.ESCalc

Enclosing class:

CalculationsMMFF

 class CalculationsMMFF.ESCalc
extends Calculations.PairCalc

Field Summary

Fields

Modifier and Type	Field and Description
private static double	BUFF

Fields inherited from class org.jmol.minimize.forcefield.Calculation

a, b, c, d, dData, dE, delta, energy, ia, ib, ic, id, iData, key, rab, theta

Constructor Summary

Constructors

Constructor and Description
CalculationsMMFF.ESCalc()

Method Summary

Methods

Modifier and Type	Method and Description
(package private) double	compute(java.lang.Object[] dataIn)
(package private) void	setData(java.util.List<java.lang.Object[]> calc, int ia, int ib)

Methods inherited from class org.jmol.minimize.forcefield.Calculation

getEnergy, getPointers

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

BUFF

private static final double BUFF

See Also:

Constant Field Values

Constructor Detail

CalculationsMMFF.ESCalc

CalculationsMMFF.ESCalc()

Method Detail

setData

void setData(java.util.List<java.lang.Object[]> calc,
           int ia,
           int ib)

Specified by:

setData in class Calculations.PairCalc

compute

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

Specified by:

compute in class Calculation