PDBlib.cc

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//
// This example is provided by the Geant4-DNA collaboration
// Any report or published results obtained using the Geant4-DNA software
// shall cite the following Geant4-DNA collaboration publication:
// Med. Phys. 37 (2010) 4692-4708
// Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
//                  Bank (PDB) description for Geant4-DNA Monte-Carlo
//                  simulations (submitted to Comput. Phys. Commun.)
// The Geant4-DNA web site is available at http://geant4-dna.org
//
// $Id$
// 

#include "PDBlib.hh"

//define if the program is running with Geant4
#define GEANT4

#ifdef GEANT4
//Specific to Geant4, globals.hh is used for G4cout
#include "globals.hh"
#else
#define G4cout std::cout
#define G4cerr std::cerr 
#define G4endl std::endl 
#define G4String std::string // string included in PDBatom.hh
#include <cfloat>
#endif
#include <fstream>
#include <iostream>
#include <limits>
#include <cmath>
#include <sstream>
#include <stdlib.h>

using namespace std;

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

PDBlib::PDBlib() :
    fNbNucleotidsPerStrand(0)
{
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

Molecule * PDBlib::Load(const std::string& filename,
                        unsigned short int& isDNA,
                        unsigned short int verbose = 0)
{
  G4String sLine = "";
  ifstream infile;
  infile.open(filename.c_str());
  if(!infile)
  {
    G4cout << "PDBlib::load >> file " << filename << " not found !!!!"
    << G4endl;
  }
  else
  {
    int nbAtomTot = 0; // total number of atoms
    int nbAtom = 0; // total number of atoms in a residue
    int numAtomInRes = 0; // number of an atom in a residue
    int nbResidue = 0; // total number of residues
    int nbMolecule = 0; // total number of molecule

    Atom * AtomicOld = nullptr;
    Atom * AtomicNext = nullptr;

    int serial; //Atom serial number
    G4String atomName; //Atom name
    G4String element; //Element Symbol
    G4String resName; //Residue name for this atom
    double x, y, z; //Orthogonal coordinates in Angstroms
    double occupancy; //Occupancy

    Residue * residueOld = nullptr;
    Residue * residueFirst = nullptr;
    Residue * residueNext = nullptr;

    Molecule * moleculeFirst = nullptr;
    Molecule * moleculeOld = nullptr;
    Molecule * moleculeNext = nullptr;

    //NEW variable to draw a fitting cylinder if z oriented
    //=> fitting box
    double minGlobZ, maxGlobZ;
    double minGlobX, maxGlobX;
    double minGlobY, maxGlobY;
    double minX, maxX, minY, maxY, minZ, maxZ; //Sort of 'mother volume' box

    minGlobZ = -DBL_MAX;
    minGlobX = -DBL_MAX;
    minGlobY = -DBL_MAX;
    maxGlobZ = DBL_MAX;
    maxGlobX = DBL_MAX;
    maxGlobY = DBL_MAX;
    minX = -DBL_MAX;
    minY = -DBL_MAX;
    minZ = -DBL_MAX;
    maxX = DBL_MAX;
    maxY = DBL_MAX;
    maxZ = DBL_MAX;

    int lastResSeq = -1;
    int resSeq = 0;

    G4String nameMol;

    unsigned short int numModel = 0;
    unsigned short int model = 0;

    //Number of TER
    int ter = 0;
    //Number of TER (chain) max for this file

    int terMax = INT_MAX;

    if(!infile.eof())
    {
      getline(infile, sLine);
      std::size_t found = sLine.find("DNA");
      if(found != G4String::npos)
      {
        terMax = 2;
        isDNA = 1;
      }
      else isDNA = 0;
      //If PDB file have not a header line
      found = sLine.find("HEADER");
      if(found == G4String::npos)
      {
        infile.close();
        infile.open(filename.c_str());

        G4cout << "PDBlib::load >> No header found !!!!" << G4endl;
      }
    }

    while(!infile.eof())
    {
      getline(infile, sLine);
      //In the case of several models
      if((sLine.substr(0, 6)).compare("NUMMDL") == 0)
      {
        istringstream((sLine.substr(10, 4))) >> numModel;
      }
      if((numModel > 0) && ((sLine.substr(0, 6)).compare("MODEL ") == 0))
      {
        istringstream((sLine.substr(10, 4))) >> model;
        if(model > 1) break;
      }
      //For verification of residue sequence
      if((sLine.substr(0, 6)).compare("SEQRES") == 0)
      {
        //Create list of molecule here
        if(verbose > 1) G4cout << sLine << G4endl;
      }

      //Coordinate section
      if((numModel > 0) && ((sLine.substr(0, 6)).compare("ENDMDL") == 0))
      {
        ;
      }
      else if((sLine.substr(0, 6)).compare("TER   ") == 0) //3 spaces
      {
        //Currently retrieve only the two first chains(TER) => two DNA strands
        ter++;
        if(ter > terMax) break;

        //if (verbose>1) G4cout << sLine << G4endl;
        /************ Begin TER ******************/
        lastResSeq = -1;
        resSeq = 0;

        AtomicOld->SetNext(NULL);
        residueOld->SetNext(NULL);
        residueOld->fNbAtom = nbAtom;

        //Molecule creation:
        if(moleculeOld == NULL)
        {
          nameMol = filename; //+numModel
          moleculeOld = new Molecule(nameMol, nbMolecule);
          moleculeOld->SetFirst(residueFirst);
          moleculeOld->fNbResidue = nbResidue;
          moleculeFirst = moleculeOld;
        }
        else
        {
          moleculeNext = new Molecule(nameMol, nbMolecule);
          moleculeOld->SetNext(moleculeNext);
          moleculeNext->SetFirst(residueFirst);
          moleculeNext->fNbResidue = nbResidue;
          moleculeOld = moleculeNext;
        }

        nbMolecule++;
        moleculeOld->SetNext(NULL);
        moleculeOld->fCenterX = (int) ((minX + maxX) / 2.);
        moleculeOld->fCenterY = (int) ((minY + maxY) / 2.);
        moleculeOld->fCenterZ = (int) ((minZ + maxZ) / 2.);
        moleculeOld->fMaxGlobZ = maxGlobZ;
        moleculeOld->fMinGlobZ = minGlobZ;
        moleculeOld->fMaxGlobX = maxGlobX;
        moleculeOld->fMinGlobX = minGlobX;
        moleculeOld->fMaxGlobY = maxGlobY;
        moleculeOld->fMinGlobY = minGlobY;

        minGlobZ = -DBL_MAX;
        minGlobX = -DBL_MAX;
        minGlobY = -DBL_MAX;
        maxGlobZ = DBL_MAX;
        maxGlobX = DBL_MAX;
        maxGlobY = DBL_MAX;
        minX = -DBL_MAX;
        minY = -DBL_MAX;
        minZ = -DBL_MAX;
        maxX = DBL_MAX;
        maxY = DBL_MAX;
        maxZ = DBL_MAX;

        nbAtom = 0;
        numAtomInRes = 0;
        nbResidue = 0;
        AtomicOld = NULL;
        AtomicNext = NULL;
        residueOld = NULL;
        residueFirst = NULL;
        residueNext = NULL;

      }
      else if((sLine.substr(0, 6)).compare("ATOM  ") == 0)
      {

        /************ Begin ATOM ******************/
        //serial
        istringstream((sLine.substr(6, 5))) >> serial;

        //To be improved
        //atomName :
        atomName = sLine.substr(12, 4);
        if(atomName.substr(0, 1).compare(" ") == 0) element = sLine.substr(13,
                                                                           1);
        else element = sLine.substr(12, 1);

        // set Van der Waals radius expressed in Angstrom
        double vdwRadius = -1.;
        if(element == "H")
        {
          vdwRadius = 1.2;
        }
        else if(element == "C")
        {
          vdwRadius = 1.7;
        }
        else if(element == "N")
        {
          vdwRadius = 1.55;
        }
        else if(element == "O")
        {
          vdwRadius = 1.52;
        }
        else if(element == "P")
        {
          vdwRadius = 1.8;
        }
        else if(element == "S")
        {
          vdwRadius = 1.8;
        }
        else
        {
#ifndef GEANT4   
          G4cerr << "Element not recognized : " << element << G4endl;
          G4cerr << "Stop now" << G4endl;
          exit(1);
#else
          G4ExceptionDescription errMsg;
          errMsg << "Element not recognized : " << element << G4endl;

          G4Exception("PDBlib::Load",
                      "ELEM_NOT_RECOGNIZED",
                      FatalException,
                      errMsg);
#endif          
        }

        {
          nbAtomTot++;

          //resName :
          resName = sLine.substr(17, 3);
          //resSeq :
          istringstream((sLine.substr(22, 4))) >> resSeq;
          //x,y,z :
          stringstream((sLine.substr(30, 8))) >> x;
          stringstream((sLine.substr(38, 8))) >> y;
          stringstream((sLine.substr(46, 8))) >> z;
          //occupancy :
          occupancy = 1.;

          if(minGlobZ < z) minGlobZ = z;
          if(maxGlobZ > z) maxGlobZ = z;
          if(minGlobX < x) minGlobX = x;
          if(maxGlobX > x) maxGlobX = x;
          if(minGlobY < y) minGlobY = y;
          if(maxGlobY > y) maxGlobY = y;
          if(minX > x) minX = x;
          if(maxX < x) maxX = x;
          if(minY > y) minY = y;
          if(maxY < y) maxY = y;
          if(minZ > z) minZ = z;
          if(maxZ < z) maxZ = z;

          //treatment for Atoms:
          if(AtomicOld == NULL)
          {
            AtomicOld = new Atom(serial,
                                 atomName,
                                 "",
                                 0,
                                 0,
                                 x,
                                 y,
                                 z,
                                 vdwRadius,
                                 occupancy,
                                 0,
                                 element);
            AtomicOld->SetNext(NULL); //If only one Atom inside residue
          }
          else
          {
            AtomicNext = new Atom(serial,
                                  atomName,
                                  "",
                                  0,
                                  0,
                                  x,
                                  y,
                                  z,
                                  vdwRadius,
                                  occupancy,
                                  0,
                                  element);
            AtomicOld->SetNext(AtomicNext);
            AtomicOld = AtomicNext;
          }
          nbAtom++;
        } //END if (element!="H")
        /****************************Begin Residue************************/
        //treatment for residues:
        if(residueOld == NULL)
        {
          if(verbose > 2) G4cout << "residueOld == NULL" << G4endl;

          AtomicOld->fNumInRes = 0;
          residueOld = new Residue(resName, resSeq);
          residueOld->SetFirst(AtomicOld);
          residueOld->SetNext(NULL);
          residueFirst = residueOld;
          lastResSeq = resSeq;
          nbResidue++;
        }
        else
        {
          if(lastResSeq == resSeq)
          {
            numAtomInRes++;
            AtomicOld->fNumInRes = numAtomInRes;
          }
          else
          {
            numAtomInRes = 0;
            AtomicOld->fNumInRes = numAtomInRes;

            residueNext = new Residue(resName, resSeq);
            residueNext->SetFirst(AtomicOld);
            residueOld->SetNext(residueNext);
            residueOld->fNbAtom = nbAtom - 1;

            nbAtom = 1;
            residueOld = residueNext;
            lastResSeq = resSeq;
            nbResidue++;
          }
        }
      } //END if Atom
    } //END while (!infile.eof())

    infile.close();
    return moleculeFirst;
  } //END else if (!infile)
  return NULL;
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

Barycenter * PDBlib::ComputeNucleotideBarycenters(Molecule * moleculeListTemp)
{
  //Placement and physical volume construction from memory
  Barycenter * BarycenterFirst = NULL;
  Barycenter * BarycenterOld = NULL;
  Barycenter * BarycenterNext = NULL;

  //Residue (Base, Phosphate,sugar) list
  Residue *residueListTemp;
  //Atom list inside a residu
  Atom *AtomTemp;

  int k = 0;
  int j_old = 0;

  while(moleculeListTemp)
  {
    residueListTemp = moleculeListTemp->GetFirst();

    k++;
    int j = 0;

    //Check numerotation style (1->n per strand or 1->2n for two strand)
    int correctNumerotationNumber = 0;
    if(k == 2 && residueListTemp->fResSeq > 1)
    {
      correctNumerotationNumber = residueListTemp->fResSeq;
    }

    while(residueListTemp)
    {
      AtomTemp = residueListTemp->GetFirst();
      j++;

      //Correction consequently to numerotation check
      if(correctNumerotationNumber != 0)
      {
        residueListTemp->fResSeq = residueListTemp->fResSeq
            - correctNumerotationNumber
                                   + 1;
      }

      //Barycenter computation
      double baryX = 0., baryY = 0., baryZ = 0.;
      double baryBaseX = 0., baryBaseY = 0., baryBaseZ = 0.;
      double barySugX = 0., barySugY = 0., barySugZ = 0.;
      double baryPhosX = 0., baryPhosY = 0., baryPhosZ = 0.;
      unsigned short int nbAtomInBase = 0;

      for(int i = 0; i < residueListTemp->fNbAtom; i++)
      {
        //Compute barycenter of the nucletotide
        baryX += AtomTemp->fX;
        baryY += AtomTemp->fY;
        baryZ += AtomTemp->fZ;
        //Compute barycenters for Base Sugar Phosphat
        if(residueListTemp->fResSeq == 1)
        {
          if(i == 0)
          {
            baryPhosX += AtomTemp->fX;
            baryPhosY += AtomTemp->fY;
            baryPhosZ += AtomTemp->fZ;
          }
          else if(i < 8)
          {
            barySugX += AtomTemp->fX;
            barySugY += AtomTemp->fY;
            barySugZ += AtomTemp->fZ;
          }
          else
          {
            //hydrogen are placed at the end of the residue in a PDB file
            //We don't want them for this calculation
            if(AtomTemp->fElement != "H")
            {
              baryBaseX += AtomTemp->fX;
              baryBaseY += AtomTemp->fY;
              baryBaseZ += AtomTemp->fZ;
              nbAtomInBase++;
            }
          }
        }
        else
        {
          if(i < 4)
          {
            baryPhosX += AtomTemp->fX;
            baryPhosY += AtomTemp->fY;
            baryPhosZ += AtomTemp->fZ;
          }
          else if(i < 11)
          {
            barySugX += AtomTemp->fX;
            barySugY += AtomTemp->fY;
            barySugZ += AtomTemp->fZ;
          }
          else
          {
            //hydrogen are placed at the end of the residue in a PDB file
            //We don't want them for this calculation
            if(AtomTemp->fElement != "H")
            { // break;
              baryBaseX += AtomTemp->fX;
              baryBaseY += AtomTemp->fY;
              baryBaseZ += AtomTemp->fZ;
              nbAtomInBase++;
            }
          }
        }
        AtomTemp = AtomTemp->GetNext();
      } //end of for (  i=0 ; i < residueListTemp->nbAtom ; i++)

      baryX = baryX / (double) residueListTemp->fNbAtom;
      baryY = baryY / (double) residueListTemp->fNbAtom;
      baryZ = baryZ / (double) residueListTemp->fNbAtom;

      if(residueListTemp->fResSeq != 1) //Special case first Phosphate
      {
        baryPhosX = baryPhosX / 4.;
        baryPhosY = baryPhosY / 4.;
        baryPhosZ = baryPhosZ / 4.;
      }
      barySugX = barySugX / 7.;
      barySugY = barySugY / 7.;
      barySugZ = barySugZ / 7.;
      baryBaseX = baryBaseX / (double) nbAtomInBase;
      baryBaseY = baryBaseY / (double) nbAtomInBase;
      baryBaseZ = baryBaseZ / (double) nbAtomInBase;

      //Barycenter creation:
      if(BarycenterOld == NULL)
      {
        BarycenterOld = new Barycenter(j + j_old, baryX, baryY, baryZ, //j [1..n]
                                       baryBaseX,
                                       baryBaseY,
                                       baryBaseZ,
                                       barySugX,
                                       barySugY,
                                       barySugZ,
                                       baryPhosX,
                                       baryPhosY,
                                       baryPhosZ);
        BarycenterFirst = BarycenterOld;
      }
      else
      {
        BarycenterNext = new Barycenter(j + j_old,
                                        baryX,
                                        baryY,
                                        baryZ,
                                        baryBaseX,
                                        baryBaseY,
                                        baryBaseZ,
                                        barySugX,
                                        barySugY,
                                        barySugZ,
                                        baryPhosX,
                                        baryPhosY,
                                        baryPhosZ);
        BarycenterOld->SetNext(BarycenterNext);
        BarycenterOld = BarycenterNext;
      }

      //distance computation between all atoms inside
      //a residue and the barycenter
      AtomTemp = residueListTemp->GetFirst();
      double dT3Dp;
      double max = 0.;
      for(int ii = 0; ii < residueListTemp->fNbAtom; ii++)
      {
        dT3Dp = DistanceTwo3Dpoints(AtomTemp->fX,
                                    BarycenterOld->fCenterX,
                                    AtomTemp->fY,
                                    BarycenterOld->fCenterY,
                                    AtomTemp->fZ,
                                    BarycenterOld->fCenterZ);
        BarycenterOld->SetDistance(ii, dT3Dp);
        if(dT3Dp > max) max = dT3Dp;
        AtomTemp = AtomTemp->GetNext();
      } //end of for (  i=0 ; i < residueListTemp->nbAtom ; i++)

      BarycenterOld->SetRadius(max + 1.8);
      residueListTemp = residueListTemp->GetNext();

    } //end of while sur residueListTemp

    j_old += j;

    moleculeListTemp = moleculeListTemp->GetNext();
  } //end of while sur moleculeListTemp

  if(BarycenterNext != NULL)
  {
    BarycenterNext->SetNext(NULL);
  }

  return BarycenterFirst;
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

void PDBlib::ComputeBoundingVolumeParams(Molecule *moleculeListTemp,
                                         double &dX,
                                         double &dY,
                                         double &dZ, //Dimensions for bounding volume
                                         double &tX,
                                         double &tY,
                                         double &tZ) //Translation for bounding volume
{
  double minminX, minminY, minminZ; //minimum minimorum
  double maxmaxX, maxmaxY, maxmaxZ; //maximum maximorum

  minminX = DBL_MAX;
  minminY = DBL_MAX;
  minminZ = DBL_MAX;
  maxmaxX = -DBL_MAX;
  maxmaxY = -DBL_MAX;
  maxmaxZ = -DBL_MAX;

  while(moleculeListTemp)
  {
    if(minminX > moleculeListTemp->fMaxGlobX)
    {
      minminX = moleculeListTemp->fMaxGlobX;
    }
    if(minminY > moleculeListTemp->fMaxGlobY)
    {
      minminY = moleculeListTemp->fMaxGlobY;
    }
    if(minminZ > moleculeListTemp->fMaxGlobZ)
    {
      minminZ = moleculeListTemp->fMaxGlobZ;
    }
    if(maxmaxX < moleculeListTemp->fMinGlobX)
    {
      maxmaxX = moleculeListTemp->fMinGlobX;
    }
    if(maxmaxY < moleculeListTemp->fMinGlobY)
    {
      maxmaxY = moleculeListTemp->fMinGlobY;
    }
    if(maxmaxZ < moleculeListTemp->fMinGlobZ)
    {
      maxmaxZ = moleculeListTemp->fMinGlobZ;
    }

    moleculeListTemp = moleculeListTemp->GetNext();
  } //end of while sur moleculeListTemp

  dX = (maxmaxX - minminX) / 2. + 1.8; //1.8 => size of biggest radius for atoms
  dY = (maxmaxY - minminY) / 2. + 1.8;
  dZ = (maxmaxZ - minminZ) / 2. + 1.8;

  tX = minminX + (maxmaxX - minminX) / 2.;
  tY = minminY + (maxmaxY - minminY) / 2.;
  tZ = minminZ + (maxmaxZ - minminZ) / 2.;
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

void PDBlib::ComputeNbNucleotidsPerStrand(Molecule * moleculeListTemp)
{
  Residue *residueListTemp;

  int k = 0;
  int j_old = 0;

  while(moleculeListTemp)
  {
    residueListTemp = moleculeListTemp->GetFirst();

    k++;
    int j = 0;

    while(residueListTemp)
    {
      j++;
      residueListTemp = residueListTemp->GetNext();
    } //end of while sur residueListTemp

    j_old += j;
    moleculeListTemp = moleculeListTemp->GetNext();
  } //end of while sur moleculeListTemp

  fNbNucleotidsPerStrand = j_old / 2;
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

unsigned short int PDBlib::ComputeMatchEdepDNA(Barycenter *BarycenterList,
                                               Molecule *moleculeListTemp,
                                               double x,
                                               double y,
                                               double z,
                                               int &numStrand,
                                               int &numNucleotid,
                                               int &codeResidue)
{
  unsigned short int matchFound = 0;

  Molecule *mLTsavedPointer = moleculeListTemp;
  Barycenter *BLsavedPointer = BarycenterList;

  short int strandNum = 0; //Strand number
  int residueNum = 1; //Residue (nucleotide) number
  G4String baseName; //Base name [A,C,T,G]
  unsigned short int BSP = 2; //Base (default value), Sugar, Phosphat

  double smallestDist; //smallest dist Atom <-> edep coordinates
  double distEdepDNA;
  double distEdepAtom;

  //Residue (Base, Phosphate,suggar) list
  Residue *residueListTemp;
  //Atom list inside a residue
  Atom *AtomTemp;

  int k = 0; //Molecule number
  moleculeListTemp = mLTsavedPointer;
  BarycenterList = BLsavedPointer;

  smallestDist = 33.0; //Sufficiently large value
  while(moleculeListTemp)
  {
    k++;
    residueListTemp = moleculeListTemp->GetFirst();

    int j = 0; //Residue number

    int j_save = INT_MAX; //Saved res. number if match found

    while(residueListTemp)
    {
      j++;

      if(j - j_save > 2) break;

      distEdepDNA = DistanceTwo3Dpoints(x,
                                        BarycenterList->fCenterX,
                                        y,
                                        BarycenterList->fCenterY,
                                        z,
                                        BarycenterList->fCenterZ);
      if(distEdepDNA < BarycenterList->GetRadius())
      {
        //Find the closest atom
        //Compute distance between energy deposited and atoms for a residue
        //if distance <1.8 then match OK but search inside 2 next residues
        AtomTemp = residueListTemp->GetFirst();
        for(int iii = 0; iii < residueListTemp->fNbAtom; iii++)
        {

          distEdepAtom = DistanceTwo3Dpoints(x,
                                             AtomTemp->GetX(),
                                             y,
                                             AtomTemp->GetY(),
                                             z,
                                             AtomTemp->GetZ());

          if((distEdepAtom < AtomTemp->GetVanDerWaalsRadius()) && (smallestDist
              > distEdepAtom))
          {
            strandNum = k;

            if(k == 2)
            {
              residueNum = fNbNucleotidsPerStrand + 1
                  - residueListTemp->fResSeq;
            }
            else
            {
              residueNum = residueListTemp->fResSeq;
            }

            baseName = (residueListTemp->fResName)[2];
            if(residueListTemp->fResSeq == 1)
            {
              if(iii == 0) BSP = 0; //"Phosphate"
              else if(iii < 8) BSP = 1; //"Sugar"
              else BSP = 2; //"Base"
            }
            else
            {
              if(iii < 4) BSP = 0; //"Phosphate"
              else if(iii < 11) BSP = 1; //"Sugar"
              else BSP = 2; //"Base"
            }

            smallestDist = distEdepAtom;

            int j_max_value = INT_MAX;

            if(j_save == j_max_value) j_save = j;
            matchFound = 1;
          }
          AtomTemp = AtomTemp->GetNext();
        } //end of for (  iii=0 ; iii < residueListTemp->nbAtom ; iii++)
      } //end for if (distEdepDNA < BarycenterList->GetRadius())
      BarycenterList = BarycenterList->GetNext();
      residueListTemp = residueListTemp->GetNext();
    } //end of while sur residueListTemp
    moleculeListTemp = moleculeListTemp->GetNext();
  } //end of while sur moleculeListTemp

  numStrand = strandNum;
  numNucleotid = residueNum;
  codeResidue = BSP;

  return matchFound;
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

double PDBlib::DistanceTwo3Dpoints(double xA,
                                   double xB,
                                   double yA,
                                   double yB,
                                   double zA,
                                   double zB)
{
  return sqrt((xA - xB) * (xA - xB) + (yA - yB) * (yA - yB)
              + (zA - zB) * (zA - zB));
}