/* $Revision$ $Author$ $Date$
*
* Copyright (C) 2005-2007 Violeta Labarta <vlabarta@users.sf.net>
*
* Contact: cdk-devel@lists.sourceforge.net
*
* This program 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 program 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 program; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk.modeling.forcefield;
import javax.vecmath.GVector;
/**
* Find a direction from a point of the coordinates space using the steepest descents approach.
*
* @author vlabarta
* @cdk.module forcefield
* @cdk.githash
*
* @cdk.keyword steepest descent
*/
public class SteepestDescentsMethod {
GVector sk = null;
public SteepestDescentsMethod() {}
/**
* Constructor for the SteepestDescentsMethod object
*
*@param coords3d Coordinates from current point
*/
public SteepestDescentsMethod(GVector coords3d) {
sk = new GVector(coords3d.getSize());
}
/**
* sk=-gK/|gk|
*
* @param gk Gradient at coordinates Xk
*/
public void setSk(GVector gk) {
sk.set(gk);
sk.normalize();
sk.scale(-1);
//logger.debug("vectorS = " + sk);
return;
}
}