astex
Class Improper

java.lang.Object
  astex.Improper

public class Improper
extends java.lang.Object

A class for storing information about an improper torsion torsion.

Method Summary

static Improper	create() A method that will create a new Improper.
Atom	getAtom(int index) Get the specified atom.
Atom	getFirstAtom() Return the first atom in a improper.
Atom	getFourthAtom() Return the fourth atom in a improper.
double	getIdealImproperAngle() Get the ideal improper angle.
Atom	getSecondAtom() Return the second atom in a improper.
Atom	getThirdAtom() Return the third atom in a improper.
void	setFirstAtom(Atom atom) Set the first atom in the improper.
void	setFourthAtom(Atom atom) Set the fourth atom in the improper.
void	setIdealImproperAngle(double d) Set the ideal improper angle.
void	setSecondAtom(Atom atom) Set the second atom in the improper.
void	setThirdAtom(Atom atom) Set the third atom in the improper.

Methods inherited from class java.lang.Object

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

Method Detail

create

public static Improper create()

A method that will create a new Improper. This may in the future reuse impropers from a list of those that are no longer in use.

setFirstAtom

public void setFirstAtom(Atom atom)

Set the first atom in the improper.

setSecondAtom

public void setSecondAtom(Atom atom)

Set the second atom in the improper.

setThirdAtom

public void setThirdAtom(Atom atom)

Set the third atom in the improper.

setFourthAtom

public void setFourthAtom(Atom atom)

Set the fourth atom in the improper.

getFirstAtom

public Atom getFirstAtom()

Return the first atom in a improper.

getSecondAtom

public Atom getSecondAtom()

Return the second atom in a improper.

getThirdAtom

public Atom getThirdAtom()

Return the third atom in a improper.

getFourthAtom

public Atom getFourthAtom()

Return the fourth atom in a improper.

getAtom

public Atom getAtom(int index)

Get the specified atom.

setIdealImproperAngle

public void setIdealImproperAngle(double d)

Set the ideal improper angle.

getIdealImproperAngle

public double getIdealImproperAngle()

Get the ideal improper angle.