meshi.energy.simpleEnergyTerms.outOfPlane
Class OutOfPlaneEnergyElement

java.lang.Object
  meshi.energy.EnergyElement
      meshi.energy.simpleEnergyTerms.outOfPlane.OutOfPlaneEnergyElement

public class OutOfPlaneEnergyElement
extends EnergyElement

Field Summary

protected Atom	atom1
protected Atom	atom2
protected Atom	atom3
protected Atom	atom4
protected double	BUFF The variable BUFF allow a buffer zone around the target, where the energy is flat.
protected double	constSmooth
protected double	force
protected double	force2
protected double	forceSmooth
protected double	target
protected double	targetMinusBUFF
protected double	targetPlus2PIMinusBUFF
protected double	targetPlusBUFF
protected double	targetPlusPI
protected double	targetPlusPIMinusBUFF
protected double	targetPlusPIPlusBUFF
protected Torsion	torsion
protected double	weight

Fields inherited from class meshi.energy.EnergyElement

atoms, dFormatSrt, dFormatStd, DX, frozen, relativeDiffTolerance, VERY_SMALL, XYZ

Constructor Summary

OutOfPlaneEnergyElement(Torsion torsion, Parameters parameters, double weight)

Method Summary

double	evaluate()
void	setAtoms()
java.lang.String	toString()

Methods inherited from class meshi.energy.EnergyElement

atoms, evaluateAtoms, frozen, test, updateFrozen

Methods inherited from class java.lang.Object

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

Field Detail

BUFF

protected final double BUFF

The variable BUFF allow a buffer zone around the target, where the energy is flat. Outside this zone the energy rise quadratically. BUFF also control the size of the zone where the two parabolas are fused into derivability at target+PI.

See Also:

Constant Field Values

atom1

protected Atom atom1

atom2

protected Atom atom2

atom3

protected Atom atom3

atom4

protected Atom atom4

target

protected double target

force

protected double force

force2

protected double force2

forceSmooth

protected double forceSmooth

constSmooth

protected double constSmooth

targetMinusBUFF

protected double targetMinusBUFF

targetPlusBUFF

protected double targetPlusBUFF

targetPlusPI

protected double targetPlusPI

targetPlusPIMinusBUFF

protected double targetPlusPIMinusBUFF

targetPlusPIPlusBUFF

protected double targetPlusPIPlusBUFF

targetPlus2PIMinusBUFF

protected double targetPlus2PIMinusBUFF

torsion

protected Torsion torsion

weight

protected double weight

Constructor Detail

OutOfPlaneEnergyElement

public OutOfPlaneEnergyElement(Torsion torsion,
                               Parameters parameters,
                               double weight)

Method Detail

setAtoms

public void setAtoms()

Specified by:

setAtoms in class EnergyElement

evaluate

public double evaluate()

Specified by:

evaluate in class EnergyElement

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object