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  package com.actelion.research.chem.properties.fractaldimension;
  
  import com.actelion.research.chem.StereoMolecule;
  import com.actelion.research.chem.properties.complexity.BitArray128;
  import com.actelion.research.chem.properties.complexity.ExhaustiveFragmentsStatistics;
  import com.actelion.research.chem.properties.complexity.ModelExhaustiveStatistics;
  import com.actelion.research.chem.properties.complexity.ResultFragmentsStatistic;
  import com.actelion.research.util.PointUtils;
  
  import java.awt.*;
  import java.util.ArrayList;
  import java.util.Collections;
  import java.util.List;
  
  /**
   * FractalDimensionMolecule
   * <p>Modest v. Korff</p>
   * <p>
   * Created by korffmo1 on 28.08.18.
   * 04.11.2021 Changed resultFracDimCalc.fractalDimension = Math.log10(nMaxFrags) / Math.log10(nBondsAtMaxNumFrag);
   * into resultFracDimCalc.fractalDimension = Math.log10(nMaxFrags) / Math.log10(nBondsAtMaxNumFrags+1);
   * otherwise we have a division by zero error nBondsAtMaxNumFrags=1. Resulted in infinite complexity score.
   */
  public class FractalDimensionMolecule {
  
      public static final String MSG_ZERO = "Zero by definition. Max bond count at one bond.";
  
      private static final int MAX_THREADS_BOND_VECTOR_TO_IDCODE = 12;
  
      private static final int BONDS_LIMIT_STATS = 18;
  
      private ExhaustiveFragmentsStatistics exhaustiveFragmentsStatistics;
  
      boolean elusive;
  
      public FractalDimensionMolecule(int totalCapacity, boolean elusive) {
  
          ExhaustiveFragmentsStatistics.setELUSIVE(elusive);
  
          this.elusive = elusive;
  
          // int threadsBondVector2IdCode = Runtime.getRuntime().availableProcessors()-1;
  
          int threadsBondVector2IdCode = Math.min(MAX_THREADS_BOND_VECTOR_TO_IDCODE, Runtime.getRuntime().availableProcessors()-1);
  
          if(threadsBondVector2IdCode==0){
              threadsBondVector2IdCode=1;
          }
  
          exhaustiveFragmentsStatistics = new ExhaustiveFragmentsStatistics(BitArray128.MAX_NUM_BITS, threadsBondVector2IdCode, totalCapacity);
      }
  
      public ResultFracDimCalc process(InputObjectFracDimCalc inputObjectFracDimCalc){
  
          ResultFracDimCalc resultFracDimCalc = new ResultFracDimCalc(inputObjectFracDimCalc);
  
          StereoMolecule mol = inputObjectFracDimCalc.getData();
  
          int bonds = inputObjectFracDimCalc.getData().getBonds();
  
          if(bonds<3){
              resultFracDimCalc.message = "Num bonds in molecule below limit of 3.";
              return resultFracDimCalc;
          } else if(bonds > exhaustiveFragmentsStatistics.getMaximumNumberBondsInMolecule()){
              resultFracDimCalc.message = "Num bonds in molecule above limit of " + exhaustiveFragmentsStatistics.getMaximumNumberBondsInMolecule() + ".";
              return resultFracDimCalc;
          }
  
  
  
          int maxNumBondsStats = bonds -1;
          if(bonds>BONDS_LIMIT_STATS)
              maxNumBondsStats = bonds - 2;
  
          System.out.println("Process molecule " + inputObjectFracDimCalc.getId() + " with " + bonds + " bonds. maxNumBondsStats " + maxNumBondsStats + ".");
  
          ResultFragmentsStatistic resultFragmentsStatistic = exhaustiveFragmentsStatistics.create(mol, maxNumBondsStats);
  
          List<ModelExhaustiveStatistics> liModelExhaustiveStatistics = resultFragmentsStatistic.getExhaustiveStatistics();
  
  
          List<Point> liFragBnds_NumUniqueFrags = new ArrayList<>();
  
          for (ModelExhaustiveStatistics modelExhaustiveStatistic : liModelExhaustiveStatistics) {
              liFragBnds_NumUniqueFrags.add(new Point(modelExhaustiveStatistic.getNumBondsInFragment(), modelExhaustiveStatistic.getUnique()));
          }
  
          Collections.sort(liFragBnds_NumUniqueFrags, PointUtils.getComparatorX());
  
          Point pBnds_MaxNumUniqueFrags = getMaxNumUniqueFrags(liFragBnds_NumUniqueFrags);
  
          int nBondsAtMaxNumFrags = pBnds_MaxNumUniqueFrags.x;
          int nMaxFrags = pBnds_MaxNumUniqueFrags.y;
  
          if(nBondsAtMaxNumFrags==1){
              resultFracDimCalc.fractalDimension = 0;
              resultFracDimCalc.message = MSG_ZERO;
          } else {
              resultFracDimCalc.fractalDimension = Math.log10(nMaxFrags) / Math.log10(nBondsAtMaxNumFrags);
              resultFracDimCalc.bondsAtMaxFrag = nBondsAtMaxNumFrags;
              resultFracDimCalc.maxNumUniqueFrags = nMaxFrags;
              resultFracDimCalc.sumUniqueFrags = getSumUniqueFrags(liFragBnds_NumUniqueFrags);
          }
          return resultFracDimCalc;
      }
  
  
      public void finalizeThreads() throws Throwable {
          if(exhaustiveFragmentsStatistics!=null) {
              exhaustiveFragmentsStatistics.roundUp();
          }
      }
  
      public static int getSumUniqueFrags(List<Point> liFragBnds_NumUniqueFrags) {
  
          int sum = 0;
  
          int indexMaxNumUniqueFrags = getIndexMaxNumUniqueFrags(liFragBnds_NumUniqueFrags);
  
          int end = indexMaxNumUniqueFrags+1;
  
          for (int i = 0; i < end; i++) {
              int nFragsUnique = liFragBnds_NumUniqueFrags.get(i).y;
              sum += nFragsUnique;
          }
  
          return sum;
      }
  
      public static Point getMaxNumUniqueFrags(List<Point> liFragBnds_NumUniqueFrags) {
  
          int indexMaxNumUniqueFrags = getIndexMaxNumUniqueFrags(liFragBnds_NumUniqueFrags);
  
          return liFragBnds_NumUniqueFrags.get(indexMaxNumUniqueFrags);
      }
  
      public static int getIndexMaxNumUniqueFrags(List<Point> liFragBnds_NumUniqueFrags){
  
          int indexMaxNumUniqueFrags = -1;
  
          int maxNumUniqueFrags = 0;
  
          for (int i = 0; i < liFragBnds_NumUniqueFrags.size(); i++) {
              Point pFragBnds_NumUniqueFrags = liFragBnds_NumUniqueFrags.get(i);
  
              int nUniqueFrags = pFragBnds_NumUniqueFrags.y;
  
              if(nUniqueFrags>maxNumUniqueFrags){
                  maxNumUniqueFrags=nUniqueFrags;
                  indexMaxNumUniqueFrags=i;
              }
          }
  
          return indexMaxNumUniqueFrags;
      }
  
  }
  