OpenMS  3.0.0
Deisotoper.h
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31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Timo Sachsenberg $
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34 
35 #pragma once
36 
38 #include <OpenMS/CONCEPT/Types.h>
40 
41 namespace OpenMS
42 {
43 
44 class MSSpectrum;
45 
46 class OPENMS_DLLAPI Deisotoper
47 {
48  public:
49 
88  static void deisotopeWithAveragineModel(MSSpectrum& spectrum,
89  double fragment_tolerance,
90  bool fragment_unit_ppm,
91  int number_of_final_peaks = 5000,
92  int min_charge = 1,
93  int max_charge = 3,
94  bool keep_only_deisotoped = false,
95  unsigned int min_isopeaks = 2,
96  unsigned int max_isopeaks = 10,
97  bool make_single_charged = true,
98  bool annotate_charge = false,
99  bool annotate_iso_peak_count = false,
100  bool add_up_intensity = false);
101 
141  static void deisotopeAndSingleCharge(MSSpectrum& spectrum,
142  double fragment_tolerance,
143  bool fragment_unit_ppm,
144  int min_charge = 1,
145  int max_charge = 3,
146  bool keep_only_deisotoped = false,
147  unsigned int min_isopeaks = 3,
148  unsigned int max_isopeaks = 10,
149  bool make_single_charged = true,
150  bool annotate_charge = false,
151  bool annotate_iso_peak_count = false,
152  bool use_decreasing_model = true,
153  unsigned int start_intensity_check = 2,
154  bool add_up_intensity = false);
155 };
156 
157 }
Types.h
Constants.h
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::Deisotoper
Definition: Deisotoper.h:46
OpenMS::MSSpectrum
The representation of a 1D spectrum.
Definition: MSSpectrum.h:66
StandardTypes.h