org.jmol.api

Interface MinimizerInterface

All Known Implementing Classes:

Minimizer

public interface MinimizerInterface

Method Summary

Methods

Modifier and Type	Method and Description
void	calculatePartialCharges(Bond[] bonds, int bondCount, Atom[] atoms, java.util.BitSet bsAtoms)
java.lang.Object	getProperty(java.lang.String propertyName, int param)
boolean	minimize(int steps, double crit, java.util.BitSet bsSelected, java.util.BitSet bsFixed, boolean haveFixed, boolean isSilent, java.lang.String ff)
void	setProperty(java.lang.String propertyName, java.lang.Object propertyValue)

Method Detail

minimize

boolean minimize(int steps,
               double crit,
               java.util.BitSet bsSelected,
               java.util.BitSet bsFixed,
               boolean haveFixed,
               boolean isSilent,
               java.lang.String ff)
                 throws java.lang.Exception

Throws:

java.lang.Exception

setProperty

void setProperty(java.lang.String propertyName,
               java.lang.Object propertyValue)

getProperty

java.lang.Object getProperty(java.lang.String propertyName,
                           int param)

calculatePartialCharges

void calculatePartialCharges(Bond[] bonds,
                           int bondCount,
                           Atom[] atoms,
                           java.util.BitSet bsAtoms)