/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2004-2007 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;
import java.io.Serializable;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomParity;
/**
* Represents the concept of an atom parity identifying the stereochemistry
* around an atom, given four neighbouring atoms.
*
* @cdk.module data
* @cdk.githash
*
* @cdk.created 2000-10-02
* @cdk.keyword atom parity
* @cdk.keyword stereochemistry
*/
public class AtomParity implements IAtomParity, Serializable, Cloneable {
/**
* Determines if a de-serialized object is compatible with this class.
*
* This value must only be changed if and only if the new version
* of this class is incompatible with the old version. See Sun docs
* for <a href=http://java.sun.com/products/jdk/1.1/docs/guide
* /serialization/spec/version.doc.html>details</a>.
*/
private static final long serialVersionUID = -2031408037315976637L;
private IAtom centralAtom;
private IAtom[] neighbors;
private int parity;
/**
* Constructs an completely unset AtomParity.
*
* @param centralAtom Atom for which the parity is defined
* @param first First Atom of four that define the stereochemistry
* @param second Second Atom of four that define the stereochemistry
* @param third Third Atom of four that define the stereochemistry
* @param fourth Fourth Atom of four that define the stereochemistry
* @param parity +1 or -1, defining the parity
*/
public AtomParity(
IAtom centralAtom,
IAtom first,
IAtom second,
IAtom third,
IAtom fourth,
int parity) {
this.centralAtom = centralAtom;
this.neighbors = new Atom[4];
this.neighbors[0] = first;
this.neighbors[1] = second;
this.neighbors[2] = third;
this.neighbors[3] = fourth;
this.parity = parity;
}
/**
* Returns the atom for which this parity is defined.
*
* @return The atom for which this parity is defined
*/
public IAtom getAtom() {
return centralAtom;
}
/**
* Returns the four atoms that define the stereochemistry for
* this parity.
*
* @return The four atoms that define the stereochemistry for
* this parity
*/
public IAtom[] getSurroundingAtoms() {
return neighbors;
}
/**
* Returns the parity value.
*
* @return The parity value
*/
public int getParity() {
return parity;
}
/**
* Returns a one line string representation of this AtomParity.
* Methods is conform RFC #9.
*
* @return The string representation of this AtomParity
*/
public String toString() {
StringBuffer resultString = new StringBuffer(32);
resultString.append("AtomParity(");
resultString.append(this.hashCode()).append(", ");
resultString.append(centralAtom.getID());
resultString.append(", F:[").append(neighbors[0].getID()).append(", ");
resultString.append(neighbors[1].getID()).append(", ");
resultString.append(neighbors[2].getID()).append(", ");
resultString.append(neighbors[3].getID()).append("], ");
resultString.append(parity);
resultString.append(')');
return resultString.toString();
}
/**
* Clones this AtomParity object.
*
* @return The cloned object
*/
public Object clone() throws CloneNotSupportedException {
AtomParity clone = (AtomParity)super.clone();
// clone Atom's
clone.centralAtom = (IAtom)centralAtom.clone();
clone.neighbors = new IAtom[4];
clone.neighbors[0] = (IAtom)(neighbors[0].clone());
clone.neighbors[1] = (IAtom)(neighbors[1].clone());
clone.neighbors[2] = (IAtom)(neighbors[2].clone());
clone.neighbors[3] = (IAtom)(neighbors[3].clone());
return clone;
}
}