org.jmol.minimize.forcefield

Class ForceFieldUFF

java.lang.Object

org.jmol.minimize.forcefield.ForceField

org.jmol.minimize.forcefield.ForceFieldUFF

public class ForceFieldUFF
extends ForceField

Field Summary

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

atomCount, atoms, bondCount, bonds, bsFixed, calc, currentStep, EANGLE, EBOND, EELECTROSTATIC, ENERGY, EOOP, ESTRBND, ETORSION, EVDW, minimizer

Constructor Summary

Constructors

Constructor and Description
ForceFieldUFF()

Method Summary

Methods

Modifier and Type	Method and Description
java.util.List<java.lang.String[]>	getAtomTypes()
protected java.util.Map<java.lang.String,FFParam>	getFFParameters()
void	setModel(Minimizer m)

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

detectExplosion, energyAngle, energyBond, energyES, energyFull, energyOOP, energyStrBnd, energyTorsion, energyVDW, getAtomList, getCurrentStep, getEnergy, getEnergyDiff, getLogData, getNormalizedDE, setConstraints, setup, steepestDescentInitialize, steepestDescentTakeNSteps

Methods inherited from class java.lang.Object

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

Constructor Detail

ForceFieldUFF

public ForceFieldUFF()

Method Detail

setModel

public void setModel(Minimizer m)

Overrides:

setModel in class ForceField

getFFParameters

protected java.util.Map<java.lang.String,FFParam> getFFParameters()

Specified by:

getFFParameters in class ForceField

getAtomTypes

public java.util.List<java.lang.String[]> getAtomTypes()

Specified by:

getAtomTypes in class ForceField