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package com.actelion.research.chem.phesa;

import java.util.ArrayList;
import java.util.Arrays;
import java.util.List;
import java.util.concurrent.ExecutorService;
import java.util.concurrent.Executors;
import java.util.stream.IntStream;
import com.actelion.research.chem.StereoMolecule;
import com.actelion.research.chem.alignment3d.PheSAAlignmentOptimizer;



/**
 * @author joel
 * Algorithm to create to align several active compounds in abscence of a bioactive conformation
 */
public class PheSABindingHypothesis {
	private static final int SOLUTIONS = 5; //report 5 best hypotheses
	private double[][] similarityMatrix;
	private List actives;
	private int[] nConfs;
	private int nProcesses;
	
	public PheSABindingHypothesis(List actives) {
		this(actives,1);
	}
	
	public PheSABindingHypothesis(List actives, int nProcesses) {
		this.actives = actives;
		this.nProcesses = nProcesses;
	}
	
	public StereoMolecule[][] generate() {
		List phesaModels = new ArrayList();
		DescriptorHandlerShape dhs = new DescriptorHandlerShape();
		actives.forEach(e -> phesaModels.add(dhs.createDescriptor(e)));
		nConfs = new int[actives.size()];
		IntStream.range(0,actives.size()).forEach(e -> nConfs[e]=phesaModels.get(e).getVolumes().size());
		int totNrStrucs = Arrays.stream(nConfs).sum();
		similarityMatrix = new double[totNrStrucs][totNrStrucs];
		StereoMolecule[][] alignments = new StereoMolecule[SOLUTIONS][actives.size()];
		if(nProcesses==1)
			calculateSimilarityMatrix(phesaModels);
		else 
			calculateSimilarityMatrixParallel(phesaModels);
		int[][] bestEnsembles = getBestEnsembles();
		int counter = 0;
		for(int[] bestEnsemble : bestEnsembles) {
			int referenceConfIndex = bestEnsemble[bestEnsemble.length-1]; //index in similarity matrix
			int[] molIndexconfIndex = confIndexToMolIndex(referenceConfIndex);
			int molIndex = molIndexconfIndex[0];
			int confIndex = molIndexconfIndex[1]; 
			PheSAMolecule refModel = phesaModels.get(molIndex);
			MolecularVolume refVol = refModel.getVolumes().get(confIndex);
			StereoMolecule refMol = refModel.getConformer(refVol);
			StereoMolecule[] alignment = alignments[counter];
			alignment[0] = refMol;
			int i=0;
			for(int index : bestEnsemble) {
				if(index==referenceConfIndex)
					continue;
				else {
					i++;
					molIndexconfIndex = confIndexToMolIndex(index);
					molIndex = molIndexconfIndex[0];
					confIndex = molIndexconfIndex[1]; 
					PheSAMolecule fitModel = phesaModels.get(molIndex);
					MolecularVolume fitVol = fitModel.getVolumes().get(confIndex);
					StereoMolecule fitMol = fitModel.getConformer(fitVol);
					PheSAAlignmentOptimizer.align(fitModel, refVol, fitVol, fitMol,0.5);
					alignment[i] = fitMol;
				
				}
			}
			counter++;
		}

		return alignments;
	}
	
	private int[][] getBestEnsembles() {
		double[] bestScores = new double[SOLUTIONS];
		IntStream.range(0, bestScores.length).forEach(i -> bestScores[i]=-Double.MAX_VALUE);
		int[][] bestEnsembles = new int[SOLUTIONS][nConfs.length+1]; //the last one is the reference
		for(int refMol=0;refMolbestScores[i]) {
					rank = i;
					break;
				}
			}
			for(int j=bestScores.length-1;j>rank;j--) {
				bestScores[j] = bestScores[j-1];
				bestEnsembles[j] = bestEnsembles[j-1];
			}
			bestScores[rank] = score;
			bestEnsembles[rank] = ensemble;
				
		}
	}
					
	
	private void calculateSimilarityMatrix(List phesaModels) {
		for(int i=0;i phesaModels) {
		ExecutorService executorService = Executors.newFixedThreadPool(nProcesses);
		for(int i=0;i compareOneConfWithAll(refVol,molIndex,confIndex,phesaModels));
			}
		}
		executorService.shutdown();

		while(!executorService.isTerminated()){
			try {
				Thread.sleep(500);
			} catch (InterruptedException e) {
				// TODO Auto-generated catch block
				e.printStackTrace();
			}
		}
	}
					
	
	
	private void compareOneConfWithAll(MolecularVolume refVol,int molIndex,int confIndex, List phesaModels) {
		for(int k=molIndex+1;kmaxValue) {
				maxValue = arr[i];
				maxIndex = i;
			}
		}
		return maxIndex;
	}
	
	
	/* returns the index of the molecule and the index of the conformer with 
	   *respect to this very molecule
	   */
	
	private int[] confIndexToMolIndex(int confIndex) { 												   
		int sum = 0;
		int indexMol = 0;
		int indexConf = 0;
		for(int i=0;i