/* Copyright (C) 2010 Egon Willighagen <egonw@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.
* All we ask is that proper credit is given for our work, which includes
* - but is not limited to - adding the above copyright notice to the beginning
* of your source code files, and to any copyright notice that you may distribute
* with programs based on this work.
*
* 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.stereo;
import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IChemObjectBuilder;
import org.openscience.cdk.interfaces.ITetrahedralChirality;
/**
* Stereochemistry specification for quadrivalent atoms. See {@link org.openscience.cdk.interfaces.ITetrahedralChirality} for
* further details.
*
* @cdk.module data
*
* @see org.openscience.cdk.interfaces.ITetrahedralChirality
*/
public class TetrahedralChirality implements ITetrahedralChirality {
private IAtom chiralAtom;
private IAtom[] ligandAtoms;
private Stereo stereo;
public TetrahedralChirality(IAtom chiralAtom, IAtom[] ligandAtoms, Stereo chirality) {
this.chiralAtom = chiralAtom;
this.ligandAtoms = ligandAtoms;
this.stereo = chirality;
}
/**
* Returns an array of ligand atoms around the chiral atom.
*
* @return an array of four {@link IAtom}s.
*/
public IAtom[] getLigands() {
IAtom[] arrayCopy = new IAtom[4];
System.arraycopy(ligandAtoms, 0, arrayCopy, 0, 4);
return arrayCopy;
}
/**
* Atom that is the chirality center.
*
* @return the chiral {@link IAtom}.
*/
public IAtom getChiralAtom() {
return chiralAtom;
}
/**
* Defines the stereochemistry around the chiral atom. The value depends on the order of ligand atoms.
*
* @return the {@link Stereo} for this stereo element.
*/
public Stereo getStereo() {
return stereo;
}
public IChemObjectBuilder getBuilder() {
return DefaultChemObjectBuilder.getInstance();
}
}
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