FLASHIda.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2022.
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// $Maintainer: Kyowon Jeong $
// $Authors: Kyowon Jeong $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/ANALYSIS/TOPDOWN/PeakGroup.h>
#include <OpenMS/ANALYSIS/TOPDOWN/FLASHDeconvHelperStructs.h>
#include <OpenMS/ANALYSIS/TOPDOWN/FLASHDeconvAlgorithm.h>
#include <OpenMS/ANALYSIS/TOPDOWN/DeconvolvedSpectrum.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI FLASHIda
  {
  public:
    typedef FLASHDeconvHelperStructs::PrecalculatedAveragine PrecalculatedAveragine;
    typedef FLASHDeconvHelperStructs::LogMzPeak LogMzPeak;
 
    explicit FLASHIda(char *arg);
 
    ~FLASHIda() = default;
 
    FLASHIda(const FLASHIda& ) = default;
 
    FLASHIda(FLASHIda&& other) = default;
 
    FLASHIda& operator=(const FLASHIda& fd) = default;
 
    int getPeakGroups(const double *mzs,
                      const double *intensities,
                      const int length,
                      const double rt,
                      const int ms_level,
                      const char *name);
 
    void getIsolationWindows(double *window_start,
                             double *window_end,
                             double *qscores,
                             int *charges,
                             int *min_charges,
                             int *max_charges,
                             double *mono_masses,
                             double *charge_cos,
                             double *charge_snrs,
                             double *iso_cos,
                             double *snrs, double *charge_scores,
                             double *ppm_errors,
                             double *precursor_intensities,
                             double *peakgroup_intensities);
 
  private:
    struct
    {
      bool operator()(const PeakGroup& a, const PeakGroup& b) const
      {
        return a.getQScore() > b.getQScore();
      }
    } QscoreComparator_;
 
    std::unordered_map<int, double> tqscore_exceeding_mz_rt_map_; 
    std::unordered_map<int, double> tqscore_exceeding_mass_rt_map_; 
    std::unordered_map<int, double> all_mass_rt_map_; 
    std::unordered_map<int, double> mass_qscore_map_; 
 
    void filterPeakGroupsUsingMassExclusion_(const int ms_level, const double rt);
 
    static MSSpectrum makeMSSpectrum_(const double *mzs,
                                      const double *ints,
                                      const int length,
                                      const double rt,
                                      const int ms_level,
                                      const char *name);
 
    DeconvolvedSpectrum deconvolved_spectrum_;
    std::vector<int> trigger_charges;
    std::vector<double> trigger_left_isolation_mzs_;
    std::vector<double> trigger_right_isolation_mzs_;
 
    FLASHDeconvAlgorithm fd_;
 
    double tqscore_threshold = .9;
 
    double qscore_threshold_;
    double rt_window_;
    IntList mass_count_;
    const double min_isolation_window_half_ = .6;
    const double max_isolation_window_half_ = 3.0;
 
    bool inclusive_mode_ = true;
    std::map<double, std::vector<double>> target_mass_rt_map_;
    std::map<double, std::vector<double>> target_mz_rt_map_;
    std::vector<double> target_masses_; 
 
    std::map<double, std::vector<double>> excluded_mass_rt_map_;
    std::map<double, std::vector<double>> excluded_mz_rt_map_;
    std::vector<double> excluded_masses_; 
 
 
    double snr_threshold_ = 1.0;
 
    DoubleList tol_;
  };
}