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HyperScore.h
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34 
35 #ifndef OPENMS_ANALYSIS_RNPXL_HYPERSCORE_H
36 #define OPENMS_ANALYSIS_RNPXL_HYPERSCORE_H
37 
39 #include <OpenMS/CONCEPT/Types.h>
40 #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 
54  /* @brief compute the (ln transformed) X!Tandem HyperScore
55  * 1. the dot product of peak intensities between matching peaks in experimental and theoretical spectrum is calculated
56  * 2. the HyperScore is calculated from the dot product by multiplying by factorials of matching b- and y-ions
57  * @note Peak intensities of the theoretical spectrum are typically 1 or TIC normalized, but can also be e.g. ion probabilities
58  * @param fragment_mass_tolerance mass tolerance applied left and right of the theoretical spectrum peak position
59  * @param fragment_mass_tolerance_unit_ppm Unit of the mass tolerance is: Thomson if false, ppm if true
60  * @param exp_spectrum measured spectrum
61  * @param theo_spectrum theoretical spectrum Peaks need to contain an ion annotation as provided by TheoreticalSpectrumGenerator.
62  */
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, bool fragment_mass_tolerance_unit_ppm, const PeakSpectrum& exp_spectrum, const PeakSpectrum& theo_spectrum);
66 
67  private:
68  // helper to compute the log factorial
69  static double logfactorial_(UInt x);
70 };
71 
72 }
73 
74 #endif
75 
An implementation of the X!Tandem HyperScore PSM scoring function.
Definition: HyperScore.h:50
unsigned int UInt
Unsigned integer type.
Definition: Types.h:95
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
std::pair< Size, double > IndexScorePair
Definition: HyperScore.h:52

OpenMS / TOPP release 2.3.0 Documentation generated on Tue Jan 9 2018 18:22:00 using doxygen 1.8.13