libopenms-dev 1.11.1-5 / usr / include / OpenMS / ANALYSIS / QUANTITATION / IsobaricQuantifierStatistics.h

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// $Maintainer: Stephan Aiche $
// $Authors: Stephan Aiche, Chris Bielow $
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#ifndef OPENMS_ANALYSIS_QUANTITATION_ISOBARICQUANTIFIERSTATISTICS_H
#define OPENMS_ANALYSIS_QUANTITATION_ISOBARICQUANTIFIERSTATISTICS_H

#include <OpenMS/CONCEPT/Types.h>

#include <map>

namespace OpenMS
{
  /**
    @brief Statistics for quantitation performance and comparison of NNLS vs. naive method (aka matrix inversion)
   */
  struct OPENMS_DLLAPI IsobaricQuantifierStatistics
  {
    /**
     @brief Create stats object.
     */
    IsobaricQuantifierStatistics();

    /**
     @brief Reset statistics object.
     */
    void reset();

    Size channel_count; //< 4plex, 6plex, or 8 plex?!
    Size iso_number_ms2_negative; //< number of MS2 spectra where one or more channels had negative solution
    Size iso_number_reporter_negative; //< number of channels where naive solution was negative
    Size iso_number_reporter_different; //< number of channels >0 where naive solution was different; happens when naive solution is negative in other channels
    DoubleReal iso_solution_different_intensity; //< absolute intensity difference between both solutions (for channels > 0)
    DoubleReal iso_total_intensity_negative; //< only for spectra where naive solution is negative
    Size number_ms2_total; //< total number of MS2 spectra
    Size number_ms2_empty; //< number of empty MS2 (no reporters at all)
    std::map<Size, Size> empty_channels; //< Channel_ID -> Missing; indicating the number of empty channels from all MS2 scans, i.e., numbers are between number_ms2_empty and number_ms2_total

    /// Copy c'tor
    IsobaricQuantifierStatistics(const IsobaricQuantifierStatistics& other);

    /// Assignment operator
    IsobaricQuantifierStatistics& operator=(const IsobaricQuantifierStatistics& rhs);
  };
} // namespace

#endif // OPENMS_ANALYSIS_QUANTITATION_ISOBARICQUANTIFIERSTATISTICS_H