/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2004-2008 Rajarshi Guha <rajarshi.guha@gmail.com>
*
* 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.pharmacophore;
import org.openscience.cdk.Bond;
import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
/**
* Represents a distance relationship between two pharmacophore groups.
*
* @author Rajarshi Guha
* @cdk.module pcore
* @cdk.githash
* @cdk.keyword pharmacophore
* @cdk.keyword 3D isomorphism
* @see org.openscience.cdk.pharmacophore.PharmacophoreAtom
*/
@TestClass("org.openscience.cdk.pharmacophore.PharmacophoreBondTest")
public class PharmacophoreBond extends Bond {
/**
* Create a pharmacophore distance constraint.
*
* @param patom1 The first pharmacophore group
* @param patom2 The second pharmacophore group
*/
public PharmacophoreBond(PharmacophoreAtom patom1, PharmacophoreAtom patom2) {
super(patom1, patom2);
}
/**
* Get the distance between the two pharmacophore groups that make up the constraint.
*
* @return The distance between the two groups
*/
@TestMethod("testGetBondLength")
public double getBondLength() {
PharmacophoreAtom atom1 = (PharmacophoreAtom) getAtom(0);
PharmacophoreAtom atom2 = (PharmacophoreAtom) getAtom(1);
return atom1.getPoint3d().distance(atom2.getPoint3d());
}
}