org.jmol.minimize.forcefield
Class CalculationsUFF.DistanceCalc

java.lang.Object
  extended by org.jmol.minimize.forcefield.Calculation
      extended by org.jmol.minimize.forcefield.CalculationsUFF.DistanceCalc
Enclosing class:
CalculationsUFF

 class CalculationsUFF.DistanceCalc
extends Calculation


Field Summary
(package private)  double kb
           
(package private)  double r0
           
 
Fields inherited from class org.jmol.minimize.forcefield.Calculation
a, b, c, d, dData, dE, delta, energy, ia, ib, ic, id, iData, parA, parB, parC, rab, theta
 
Constructor Summary
CalculationsUFF.DistanceCalc()
           
 
Method Summary
(package private)  double compute(java.lang.Object[] dataIn)
           
(package private)  void setData(java.util.List calc, int ia, int ib, double bondOrder)
           
 
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

r0

double r0

kb

double kb
Constructor Detail

CalculationsUFF.DistanceCalc

CalculationsUFF.DistanceCalc()
Method Detail

setData

void setData(java.util.List calc,
             int ia,
             int ib,
             double bondOrder)

compute

double compute(java.lang.Object[] dataIn)
Specified by:
compute in class Calculation