Class 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 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.