/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2002-2007 Bradley A. Smith <yeldar@home.com>
*
* Contact: jmol-developers@lists.sf.net
*
* This library is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public
* License as published by the Free Software Foundation; either
* version 2.1 of the License, or (at your option) any later version.
*
* This library is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with this library; if not, write to the Free Software
* Foundation, 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk;
import java.util.ArrayList;
import java.util.Iterator;
import java.util.List;
/**
* 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>
* @cdk.githash
*/
public class Vibration {
/**
* Label identifying this vibration. For example, the
* frequency in reciprocal centimeters could be used.
*/
private String label;
/**
* List of atom vectors of type double[3]
*/
private List<double[]> atomVectors = new ArrayList<double[]>();
/**
* Create a vibration identified by the label.
*
* @param label identification for this vibration
*/
public Vibration(String label) {
this.label = label;
}
/**
* Gets the label identifying this vibration.
*
* @return label identifying this vibration
*/
public String getLabel() {
return label;
}
/**
* Adds a atom vector to the vibration.
*
* @param atomVector atom vector in double[3] array
*/
public void addAtomVector(double[] atomVector) {
atomVectors.add(atomVector);
}
/**
* Gets a atom vector at index given.
*
* @param index number for the atom vector to be returned
* @return atom vector in double[3] array
*/
public double[] getAtomVector(int index) {
return atomVectors.get(index);
}
/**
* Gets the number of atom vectors in the vibration.
*
* @return number of atom vectors
*/
public int getAtomVectorCount() {
return atomVectors.size();
}
/**
* Returns an Enumeration of the atom vectors of this vibration.
*
* @return an enumeration of the atom vectors of this vibration
*/
public Iterator<double[]> getAtomVectors() {
return atomVectors.iterator();
}
/**
* Removes all atom vectors from this vibration.
*/
public void removeAtomVectors() {
atomVectors.clear();
}
}