org.openscience.cdk.protein.data.PDBPolymer Maven / Gradle / Ivy

/* Copyright (C) 2001-2008  Egon Willighagen 
 *
 * Contact: [email protected]
 *
 * 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.protein.data;

import java.util.ArrayList;
import java.util.Collection;
import java.util.List;

import org.openscience.cdk.BioPolymer;
import org.openscience.cdk.interfaces.IMonomer;
import org.openscience.cdk.interfaces.IPDBAtom;
import org.openscience.cdk.interfaces.IPDBPolymer;
import org.openscience.cdk.interfaces.IPDBStructure;
import org.openscience.cdk.interfaces.IStrand;

/**
 * An entry in the PDB database. It is not just a regular protein, but the
 * regular PDB mix of protein or protein complexes, ligands, water molecules
 * and other species.
 *
 * @cdk.module  data
 * @cdk.githash
 *
 * @author      Egon Willighagen
 * @cdk.created 2006-04-19
 * @cdk.keyword polymer
 */
public class PDBPolymer extends BioPolymer implements Cloneable, IPDBPolymer {

    private static final long serialVersionUID = 4173552834313952358L;

    List              sequentialListOfMonomers;
    List       secondaryStructures;

    /**
     * Constructs a new Polymer to store the {@link IMonomer}s.
     */
    public PDBPolymer() {
        super();
        sequentialListOfMonomers = new ArrayList();
        secondaryStructures = new ArrayList();
    }

    @Override
    public void addStructure(IPDBStructure structure) {
        secondaryStructures.add(structure);
    }

    @Override
    public Collection getStructures() {
        //		don't return the original
        return new ArrayList(secondaryStructures);
    }

    /**
     * Adds the atom oAtom without specifying a {@link IMonomer} or a Strand. Therefore the
     * atom to this AtomContainer, but not to a certain Strand or {@link IMonomer} (intended
     * e.g. for HETATMs).
     *
     * @param oAtom  The {@link IPDBAtom} to add
     */
    @Override
    public void addAtom(IPDBAtom oAtom) {
        super.addAtom(oAtom);
    }

    /**
     * Adds the atom oAtom to a specified Monomer. Additionally, it keeps
     * record of the iCode.
     *
     * @param oAtom  The IPDBAtom to add
     * @param oMonomer  The monomer the atom belongs to
     */
    public void addAtom(IPDBAtom oAtom, IMonomer oMonomer) {
        super.addAtom(oAtom, oMonomer);
        if (!sequentialListOfMonomers.contains(oMonomer.getMonomerName()))
            sequentialListOfMonomers.add(oMonomer.getMonomerName());
    }

    /**
     * Adds the IPDBAtom oAtom to a specified Monomer of a specified Strand.
     * Additionally, it keeps record of the iCode.
     *
     * @param oAtom  The IPDBAtom to add
     * @param oMonomer  The monomer the atom belongs to
     */
    @Override
    public void addAtom(IPDBAtom oAtom, IMonomer oMonomer, IStrand oStrand) {
        super.addAtom(oAtom, oMonomer, oStrand);
        if (!sequentialListOfMonomers.contains(oMonomer.getMonomerName()))
            sequentialListOfMonomers.add(oMonomer.getMonomerName());
    }

    /**
     * Returns the monomer names in the order in which they were added.
     *
     * @see org.openscience.cdk.interfaces.IPolymer#getMonomerNames()
     */
    public Collection getMonomerNamesInSequentialOrder() {
        // don't return the original
        return new ArrayList(sequentialListOfMonomers);
    }

    /**
     *{@inheritDoc}
     */
    @Override
    public IPDBPolymer clone() throws CloneNotSupportedException {
        return (IPDBPolymer) super.clone();
    }

    @Override
    public String toString() {
        StringBuilder stringContent = new StringBuilder();
        stringContent.append("PDBPolymer(");
        stringContent.append(this.hashCode()).append(", ");
        stringContent.append(super.toString());
        stringContent.append(')');
        return stringContent.toString();
    }

}