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MultiplexIsotopicPeakPattern.h
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2 // OpenMS -- Open-Source Mass Spectrometry
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31 // $Maintainer: Lars Nilse $
32 // $Authors: Lars Nilse $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/KERNEL/StandardTypes.h>
38 #include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/MultiplexDeltaMasses.h>
39
40 #include <vector>
41 #include <algorithm>
42 #include <iostream>
43
44 namespace OpenMS
45 {
54 class OPENMS_DLLAPI MultiplexIsotopicPeakPattern
55 {
56 public:
57
61 MultiplexIsotopicPeakPattern(int c, int ppp, MultiplexDeltaMasses ms, int msi);
62
66 int getCharge() const;
67
71 int getPeaksPerPeptide() const;
72
76 MultiplexDeltaMasses getMassShifts() const;
77
81 int getMassShiftIndex() const;
82
86 unsigned getMassShiftCount() const;
87
91 double getMassShiftAt(size_t i) const;
92
96 double getMZShiftAt(size_t i) const;
97
101 unsigned getMZShiftCount() const;
102
103 private:
104
109 std::vector<double> mz_shifts_;
110
114 int charge_;
115
119 int peaks_per_peptide_;
120
125 MultiplexDeltaMasses mass_shifts_;
126
130 int mass_shift_index_;
131
132 };
133
134 }
135
ms
Definition: MSNumpress.h:78
OpenMS::MultiplexIsotopicPeakPattern::mass_shift_index_
int mass_shift_index_
index in mass shift list
Definition: MultiplexIsotopicPeakPattern.h:130
OpenMS::MultiplexIsotopicPeakPattern::charge_
int charge_
charge
Definition: MultiplexIsotopicPeakPattern.h:114
MultiplexDeltaMasses.h
OpenMS::MultiplexIsotopicPeakPattern::mz_shifts_
std::vector< double > mz_shifts_
m/z shifts between isotopic peaks (number of mz_shifts_ = peaks_per_peptide_ * number of mass_shifts_...
Definition: MultiplexIsotopicPeakPattern.h:109
StandardTypes.h
OpenMS::MultiplexIsotopicPeakPattern::mass_shifts_
MultiplexDeltaMasses mass_shifts_
mass shifts between peptides (including zero mass shift for first peptide)
Definition: MultiplexIsotopicPeakPattern.h:125
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::MultiplexDeltaMasses
data structure for mass shift pattern
Definition: MultiplexDeltaMasses.h:63
OpenMS::Constants::c
const double c
OpenMS::MultiplexIsotopicPeakPattern::peaks_per_peptide_
int peaks_per_peptide_
number of isotopic peaks in each peptide
Definition: MultiplexIsotopicPeakPattern.h:119
OpenMS::MultiplexIsotopicPeakPattern
data structure for pattern of isotopic peaks
Definition: MultiplexIsotopicPeakPattern.h:54