/*
 *                    BioJava development code
 *
 * This code may be freely distributed and modified under the
 * terms of the GNU Lesser General Public Licence.  This should
 * be distributed with the code.  If you do not have a copy,
 * see:
 *
 *      http://www.gnu.org/copyleft/lesser.html
 *
 * Copyright for this code is held jointly by the individual
 * authors.  These should be listed in @author doc comments.
 *
 * For more information on the BioJava project and its aims,
 * or to join the biojava-l mailing list, visit the home page
 * at:
 *
 *      http://www.biojava.org/
 *
 * Created on Sep 15, 2009
 * Author: Andreas Prlic
 *
 */

package org.biojava.nbio.structure.align.ce;


import org.biojava.nbio.structure.Atom;
import org.biojava.nbio.structure.Group;
import org.biojava.nbio.structure.StructureException;
import org.biojava.nbio.structure.align.AbstractStructureAlignment;
import org.biojava.nbio.structure.align.StructureAlignment;
import org.biojava.nbio.structure.align.model.AFPChain;
import org.biojava.nbio.structure.jama.Matrix;

/**
 * The main class of the Java implementation of the Combinatorial Extension Algorithm (CE),
 * as has been originally developed by I. Shindyalov and P.Bourne (1998).
 * The original CE paper is available from here: <a href="http://peds.oxfordjournals.org/cgi/content/short/11/9/739">http://peds.oxfordjournals.org/cgi/content/short/11/9/739</a>
 *
 * For a demo of how to use this algorithm, visit the BioJava web site:
 * <a href="">CE usage example</a>.
 *
 * The BioJava CE version is based on CE version 2.3 (2003 or 2004).
 *
 * @author Andreas Prlic.
 *
 */
public class CeMain extends AbstractStructureAlignment implements StructureAlignment {

        public static final String algorithmName = "jCE";

        /**
         *  version history:
         *  1.2 - Added more parameters to the command line, including -maxOptRMSD
         *  1.1 - Additional parameters
         *  1.0 - Initial port from C code
         */
        public static final String version = "1.2";

        protected CeParameters params;
        protected CECalculator calculator;
        private Atom[] ca2clone;

        public CeMain(){
                super();
                params = new CeParameters();
                calculator = new CECalculator(params);
        }


        /**
         * Example Parameters:
         *
         * -pdbFilePath /tmp -autoFetch -printCE -pdb1 1cnv -pdb2 3cna
         *
         */
        public static void main(String[] args) throws Exception {
                CeUserArgumentProcessor processor = new CeUserArgumentProcessor(); //Responsible for creating a CeMain instance
                processor.process(args);
        }

        /**
         * Align ca2 onto ca1.
         */
        @Override
        public AFPChain align(Atom[] ca1, Atom[] ca2, Object param) throws StructureException{
                if ( ! (param instanceof CeParameters))
                        throw new IllegalArgumentException("CE algorithm needs an object of call CeParameters as argument.");

                params = (CeParameters) param;

                // we don't want to rotate input atoms, do we?
                ca2clone = new Atom[ca2.length];

                int pos = 0;
                for (Atom a : ca2){
                        Group g = (Group)a.getGroup().clone(); // works because each group has only a CA atom

                        ca2clone[pos] = g.getAtom(a.getName());

                        pos++;
                }

                calculator = new CECalculator(params);

                //Build alignment ca1 to ca2-ca2
                AFPChain afpChain = new AFPChain(algorithmName);
                afpChain = calculator.extractFragments(afpChain, ca1, ca2clone);
                calculator.traceFragmentMatrix( afpChain,ca1, ca2clone);
                calculator.nextStep( afpChain,ca1, ca2clone);

                afpChain.setAlgorithmName(getAlgorithmName());
                afpChain.setVersion(version);

                // Try to guess names

                if (ca1.length!=0 && ca1[0].getGroup().getChain()!=null && ca1[0].getGroup().getChain().getStructure()!=null)
                        afpChain.setName1(ca1[0].getGroup().getChain().getStructure().getName());

                if (ca2.length!=0 && ca2[0].getGroup().getChain()!=null && ca2[0].getGroup().getChain().getStructure()!=null)
                        afpChain.setName2(ca2[0].getGroup().getChain().getStructure().getName());

                if ( afpChain.getNrEQR() == 0)
                   return afpChain;

                // Set the distance matrix

                int winSize = params.getWinSize();
                int winSizeComb1 = (winSize-1)*(winSize-2)/2;
                double[][] m = calculator.initSumOfDistances(ca1.length, ca2.length, winSize, winSizeComb1, ca1, ca2clone);
                afpChain.setDistanceMatrix(new Matrix(m));
                afpChain.setSequentialAlignment(true);

                return afpChain;
        }




        @Override
        public AFPChain align(Atom[] ca1, Atom[] ca2) throws StructureException {

                if (params == null)
                        params = new CeParameters();

                return align(ca1,ca2,params);
        }

        @Override
        public String getAlgorithmName() {

                return CeMain.algorithmName;
        }

        @Override
        public ConfigStrucAligParams getParameters() {

                return params;
        }

        @Override
        public void setParameters(ConfigStrucAligParams params){
                if (! (params instanceof CeParameters )){
                        throw new IllegalArgumentException("provided parameter object is not of type CeParameter");
                }
                this.params = (CeParameters) params;
        }

        @Override
        public String getVersion() {
                return CeMain.version;
        }

        public CECalculator getCECalculator() {
                return calculator;
        }
}