org.openscience.cdk

Class Vibration

java.lang.Object

org.openscience.cdk.Vibration

public class Vibration
extends Object

A molecular vibration composed of a set of atom vectors. The atom vectors represent forces acting on the atoms. They are specified by double[3] arrays containing the components of the vector.

Author:

Bradley A. Smith

Constructor Summary

Constructors

Constructor and Description
Vibration(String label) Create a vibration identified by the label.

Method Summary

Methods

Modifier and Type	Method and Description
void	addAtomVector(double[] atomVector) Adds a atom vector to the vibration.
double[]	getAtomVector(int index) Gets a atom vector at index given.
int	getAtomVectorCount() Gets the number of atom vectors in the vibration.
Iterator<double[]>	getAtomVectors() Returns an Enumeration of the atom vectors of this vibration.
String	getLabel() Gets the label identifying this vibration.
void	removeAtomVectors() Removes all atom vectors from this vibration.

Methods inherited from class java.lang.Object

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

Constructor Detail

Vibration

public Vibration(String label)

Create a vibration identified by the label.

Parameters:

label - identification for this vibration

Method Detail

getLabel

public String getLabel()

Gets the label identifying this vibration.

Returns:

label identifying this vibration

addAtomVector

public void addAtomVector(double[] atomVector)

Adds a atom vector to the vibration.

Parameters:

atomVector - atom vector in double[3] array

getAtomVector

public double[] getAtomVector(int index)

Gets a atom vector at index given.

Parameters:

index - number for the atom vector to be returned

Returns:

atom vector in double[3] array

getAtomVectorCount

public int getAtomVectorCount()

Gets the number of atom vectors in the vibration.

Returns:

number of atom vectors

getAtomVectors

public Iterator<double[]> getAtomVectors()

Returns an Enumeration of the atom vectors of this vibration.

Returns:

an enumeration of the atom vectors of this vibration

removeAtomVectors

public void removeAtomVectors()

Removes all atom vectors from this vibration.