Method writePromexFeatures

src/openms/source/FORMAT/FLASHDeconvFeatureFile.cpp:188–326

  }

  void FLASHDeconvFeatureFile::writePromexFeatures(const std::vector<FLASHDeconvHelperStructs::MassFeature>& mass_features, const std::map<int, PeakGroup>& precursor_peak_groups,
                                                   const std::map<int, double>& scan_rt_map, const FLASHDeconvHelperStructs::PrecalculatedAveragine& avg, std::fstream& fs)
  {
    int promexid = 1;

    auto per_isotope_intensity = std::vector<double>(avg.getMaxIsotopeIndex(), .0);
    std::map<double, int> rt_scan_map;
    for (auto const& item : scan_rt_map)
    {
      rt_scan_map[item.second] = item.first;
    }

    for (auto& mass_feature : mass_features)
    {
      auto mt = mass_feature.mt;
      double sum_intensity = .0;

      int min_scan_num = -1;
      int max_scan_num = 0;

      for (auto& m : mt)
      {
        auto iter = rt_scan_map.lower_bound(m.getRT());
        if (iter != rt_scan_map.end())
        {
          int scan = iter->second;
          if (min_scan_num < 0)
          {
            min_scan_num = scan;
          }
          min_scan_num = std::min(min_scan_num, scan);
          max_scan_num = std::max(max_scan_num, scan);
        }
        sum_intensity += m.getIntensity();
      }

      fs << promexid << "\t" << min_scan_num << "\t" << max_scan_num << "\t" << mass_feature.min_charge << "\t" << mass_feature.max_charge << "\t" << std::to_string(mt.getCentroidMZ()) << "\t"
         << std::fixed << std::setprecision(2) << mass_feature.scan_number << "\t" << mass_feature.rep_charge << "\t" << mass_feature.rep_mz << "\t" << sum_intensity << "\t"
         << mass_feature.scan_number << "\t" << sum_intensity << "\t" << mt.begin()->getRT() / 60.0 << "\t" << mt.rbegin()->getRT() / 60.0 << "\t" << mt.getTraceLength() / 60.0 << "\t";

      int iso_end_index = 0;

      for (Size i = 0; i < mass_feature.per_isotope_intensity.size(); i++)
      {
        if (mass_feature.per_isotope_intensity[i] == 0)
        {
          continue;
        }
        iso_end_index = (int)i;
      }
      for (int i = 0; i <= iso_end_index; i++)
      {
        fs << i << "," << mass_feature.per_isotope_intensity[i];

        if (i < iso_end_index)
        {
          fs << ";";
        }