G4ShellData.cc

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//
// $Id$
//
// Author: Maria Grazia Pia ([email protected])
//
// History:
// -----------
// 31 Jul 2001   MGP        Created
// 26 Dec 2010 V.Ivanchenko Fixed Coverity warnings   
//
// -------------------------------------------------------------------
 
#include "G4ShellData.hh"
#include "G4DataVector.hh"
#include "G4SystemOfUnits.hh"
#include <fstream>
#include <sstream>
#include <numeric>
#include <algorithm>
#include <valarray>
#include <functional>
#include "Randomize.hh"
 
// Constructor
 
G4ShellData::G4ShellData(G4int minZ, G4int maxZ, G4bool isOccupancy)
  : zMin(minZ), zMax(maxZ), occupancyData(isOccupancy)
{  }
 
// Destructor
G4ShellData::~G4ShellData()
{
  std::map<G4int,std::vector<G4double>*,std::less<G4int> >::iterator pos;
  for (pos = idMap.begin(); pos != idMap.end(); ++pos)
    {
      std::vector<G4double>* dataSet = (*pos).second;
      delete dataSet;
    }
 
  std::map<G4int,G4DataVector*,std::less<G4int> >::iterator pos2;
  for (pos2 = bindingMap.begin(); pos2 != bindingMap.end(); ++pos2)
    {
      G4DataVector* dataSet = (*pos2).second;
      delete dataSet;
    }
 
  if (occupancyData)
    {
      std::map<G4int,std::vector<G4double>*,std::less<G4int> >::iterator pos3;
      for (pos3 = occupancyPdfMap.begin(); pos3 != occupancyPdfMap.end(); ++pos3)
    {
      std::vector<G4double>* dataSet = (*pos3).second;
      delete dataSet;
    }
    }
}
 
 
size_t G4ShellData::NumberOfShells(G4int Z) const
{
  G4int z = Z - 1;
  G4int n = 0;
 
  if (Z>= zMin && Z <= zMax)
    {
      n = nShells[z];
    }
  return n;
}
 
 
const std::vector<G4double>& G4ShellData::ShellIdVector(G4int Z) const
{
  std::map<G4int,std::vector<G4double>*,std::less<G4int> >::const_iterator pos;
  if (Z < zMin || Z > zMax) {
 
    G4Exception("G4ShellData::ShellIdVector","de0001",FatalErrorInArgument, "Z outside boundaries");
 
 
  }  pos = idMap.find(Z);
  std::vector<G4double>* dataSet = (*pos).second;
  return *dataSet;
}
 
 
const std::vector<G4double>& G4ShellData::ShellVector(G4int Z) const
{
  std::map<G4int,std::vector<G4double>*,std::less<G4int> >::const_iterator pos;
  if (Z < zMin || Z > zMax) G4Exception("G4ShellData::ShellVector()","de0001",JustWarning,"Z outside boundaries");
  pos = occupancyPdfMap.find(Z);
  std::vector<G4double>* dataSet = (*pos).second;
  return *dataSet;
}
 
 
G4int G4ShellData::ShellId(G4int Z, G4int shellIndex) const
{
  G4int n = -1;
 
  if (Z >= zMin && Z <= zMax)
    {
      std::map<G4int,std::vector<G4double>*,std::less<G4int> >::const_iterator pos;
      pos = idMap.find(Z);
      if (pos!= idMap.end())
    {
      std::vector<G4double> dataSet = *((*pos).second);
      G4int nData = dataSet.size();
      if (shellIndex >= 0 && shellIndex < nData)
        {
          n = (G4int) dataSet[shellIndex];
        }
    }
    }
  return n;
}
 
 
G4double G4ShellData::ShellOccupancyProbability(G4int Z, G4int shellIndex) const
{
  G4double prob = -1.;
 
  if (Z >= zMin && Z <= zMax)
    {
      std::map<G4int,std::vector<G4double>*,std::less<G4int> >::const_iterator pos;
      pos = idMap.find(Z);
      if (pos!= idMap.end())
    {
      std::vector<G4double> dataSet = *((*pos).second);
      G4int nData = dataSet.size();
      if (shellIndex >= 0 && shellIndex < nData)
        {
          prob = dataSet[shellIndex];
        }
    }
    }
  return prob;
}
 
 
 
G4double G4ShellData::BindingEnergy(G4int Z, G4int shellIndex)  const
{
  G4double value = 0.;
 
  if (Z >= zMin && Z <= zMax)
    {
      std::map<G4int,G4DataVector*,std::less<G4int> >::const_iterator pos;
      pos = bindingMap.find(Z);
      if (pos!= bindingMap.end())
    {
      G4DataVector dataSet = *((*pos).second);
      G4int nData = dataSet.size();
      if (shellIndex >= 0 && shellIndex < nData)
        {
          value = dataSet[shellIndex];
        }
    }
    }
  return value;
}
 
void G4ShellData::PrintData() const
{
  for (G4int Z = zMin; Z <= zMax; Z++)
    {
      G4cout << "---- Shell data for Z = "
         << Z
         << " ---- "
         << G4endl;
      G4int nSh = nShells[Z-1];
      std::map<G4int,std::vector<G4double>*,std::less<G4int> >::const_iterator posId;
      posId = idMap.find(Z);
      std::vector<G4double>* ids = (*posId).second;
      std::map<G4int,G4DataVector*,std::less<G4int> >::const_iterator posE;
      posE = bindingMap.find(Z);
      G4DataVector* energies = (*posE).second;
      for (G4int i=0; i<nSh; i++)
    {
      G4int id = (G4int) (*ids)[i];
      G4double e = (*energies)[i] / keV;
      G4cout << i << ") ";
 
      if (occupancyData) 
        {
          G4cout << " Occupancy: ";
        }
      else 
        {
          G4cout << " Shell id: ";
        }
      G4cout << id << " - Binding energy = "
         << e << " keV ";
        if (occupancyData)
          {
        std::map<G4int,std::vector<G4double>*,std::less<G4int> >::const_iterator posOcc;
        posOcc = occupancyPdfMap.find(Z);
                std::vector<G4double> probs = *((*posOcc).second);
                G4double prob = probs[i];
        G4cout << "- Probability = " << prob;
          }
        G4cout << G4endl;
    }
      G4cout << "-------------------------------------------------" 
         << G4endl;
    }
}
 
 
void G4ShellData::LoadData(const G4String& fileName)
{ 
  // Build the complete string identifying the file with the data set
  
  std::ostringstream ost;
  
  ost << fileName << ".dat";
  
  G4String name(ost.str());
  
  char* path = getenv("G4LEDATA");
  if (!path)
    { 
      G4String excep("G4ShellData::LoadData()");
      G4Exception(excep,"em0006",FatalException,"Please set G4LEDATA");
      return;
    }
  
  G4String pathString(path);
  G4String dirFile = pathString + name;
  std::ifstream file(dirFile);
  std::filebuf* lsdp = file.rdbuf();
 
  if (! (lsdp->is_open()) )
    {
 
      G4String excep = "G4ShellData::LoadData()";
      G4String msg = "data file: " + dirFile + " not found";
      G4Exception(excep, "em0003",FatalException, msg );
      return;
    }
 
  G4double a = 0;
  G4int k = 1;
  G4int sLocal = 0;
  
  G4int Z = 1;
  G4DataVector* energies = new G4DataVector;
  std::vector<G4double>* ids = new std::vector<G4double>;
 
  do {
    file >> a;
    G4int nColumns = 2;
    if (a == -1)
      {
    if (sLocal == 0)
      {
        // End of a shell data set
        idMap[Z] = ids;
            bindingMap[Z] = energies;
            G4int n = ids->size();
        nShells.push_back(n);
        // Start of new shell data set
        
        ids = new std::vector<G4double>;
            energies = new G4DataVector;
            Z++;        
      }      
    sLocal++;
    if (sLocal == nColumns)
    {
      sLocal = 0;
    }
      }
 
    // moved out of the do-while since might go to a leak. 
    //    else if (a == -2)
    //      {
    // End of file; delete the empty vectors created when encountering the last -1 -1 row
    //  delete energies;
    //  delete ids;
    //nComponents = components.size();
    //      }
    else
      {
    // 1st column is shell id
    if(k%nColumns != 0)
      {     
        ids->push_back(a);
        k++;
      }
    else if (k%nColumns == 0)
      {
        // 2nd column is binding energy
        G4double e = a * MeV;
        energies->push_back(e);
        k = 1;
      }
      }
  } while (a != -2); // end of file
  file.close();    
  delete energies;
  delete ids;
 
  // For Doppler broadening: the data set contains shell occupancy and binding energy for each shell
  // Build additional map with probability for each shell based on its occupancy
 
  if (occupancyData)
    {
      // Build cumulative from raw shell occupancy
 
      for (G4int ZLocal=zMin; ZLocal <= zMax; ZLocal++)
    {
      std::vector<G4double> occupancy = ShellIdVector(ZLocal);
 
      std::vector<G4double>* prob = new std::vector<G4double>;
      G4double scale = 1. / G4double(ZLocal);
 
      prob->push_back(occupancy[0] * scale);
      for (size_t i=1; i<occupancy.size(); i++)
        {
          prob->push_back(occupancy[i]*scale + (*prob)[i-1]);
        }
      occupancyPdfMap[ZLocal] = prob;
 
      /*
        G4double scale = 1. / G4double(Z);
        //      transform((*prob).begin(),(*prob).end(),(*prob).begin(),bind2nd(multiplies<G4double>(),scale));
 
        for (size_t i=0; i<occupancy.size(); i++)
        {
        (*prob)[i] *= scale;
        }
      */
    }
    }
}
 
 
G4int G4ShellData::SelectRandomShell(G4int Z) const
{
  if (Z < zMin || Z > zMax) {
 
    G4Exception("G4ShellData::SelectrandomShell","de0001",FatalErrorInArgument, "Z outside boundaries");
 
  }
  G4int shellIndex = 0;    
  std::vector<G4double> prob = ShellVector(Z);
  G4double random = G4UniformRand();
 
  // std::vector<G4double>::const_iterator pos;
  // pos = lower_bound(prob.begin(),prob.end(),random);
 
  // Binary search the shell with probability less or equal random
 
  G4int nShellsLocal = NumberOfShells(Z);
  G4int upperBound = nShellsLocal;
 
  while (shellIndex <= upperBound) 
    {
      G4int midShell = (shellIndex + upperBound) / 2;
      if ( random < prob[midShell] ) 
    upperBound = midShell - 1;
      else 
    shellIndex = midShell + 1;
    }  
  if (shellIndex >= nShellsLocal) shellIndex = nShellsLocal - 1;
 
  return shellIndex;
}