Package 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 <yeldar@home.com>
Source code:
main

  • Constructor Details

    • Vibration

      public Vibration(String label)
      Create a vibration identified by the label.
      Parameters:
      label - identification for this vibration

  • Method Details

    • 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.