OpenMS
HyperScore.h
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31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Timo Sachsenberg, Chris Bielow $
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34 
35 #pragma once
36 
38 #include <OpenMS/CONCEPT/Types.h>
39 #include <OpenMS/CONCEPT/Macros.h>
41 #include <vector>
42 
43 namespace OpenMS
44 {
45 
50 struct OPENMS_DLLAPI HyperScore
51 {
52  typedef std::pair<Size, double> IndexScorePair;
53 
63 // static double compute(double fragment_mass_tolerance, bool fragment_mass_tolerance_unit_ppm, const PeakSpectrum& exp_spectrum, const RichPeakSpectrum& theo_spectrum);
64 
65  static double compute(double fragment_mass_tolerance,
66  bool fragment_mass_tolerance_unit_ppm,
67  const PeakSpectrum& exp_spectrum,
68  const PeakSpectrum& theo_spectrum);
69 
73  struct PSMDetail
74  {
75  size_t matched_b_ions = 0;
76  size_t matched_y_ions = 0;
77  double mean_error = 0.0;
78  };
79 
80  static double computeWithDetail(double fragment_mass_tolerance,
81  bool fragment_mass_tolerance_unit_ppm,
82  const PeakSpectrum& exp_spectrum,
83  const PeakSpectrum& theo_spectrum,
84  PSMDetail& d
85  );
86 
87  private:
89  static double logfactorial_(const int x, int base = 2);
90 };
91 
92 }
The representation of a 1D spectrum.
Definition: MSSpectrum.h:70
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48
An implementation of the X!Tandem HyperScore PSM scoring function.
Definition: HyperScore.h:51
static double computeWithDetail(double fragment_mass_tolerance, bool fragment_mass_tolerance_unit_ppm, const PeakSpectrum &exp_spectrum, const PeakSpectrum &theo_spectrum, PSMDetail &d)
static double logfactorial_(const int x, int base=2)
helper to compute the log factorial
std::pair< Size, double > IndexScorePair
Definition: HyperScore.h:52
static double compute(double fragment_mass_tolerance, bool fragment_mass_tolerance_unit_ppm, const PeakSpectrum &exp_spectrum, const PeakSpectrum &theo_spectrum)
compute the (ln transformed) X!Tandem HyperScore 1. the dot product of peak intensities between match...
compute the (ln transformed) X!Tandem HyperScore overload that returns some additional information on...
Definition: HyperScore.h:74