OpenMS
MultiplexIsotopicPeakPattern.h
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31 // $Maintainer: Lars Nilse $
32 // $Authors: Lars Nilse $
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34 
35 #pragma once
36 
39 
40 #include <vector>
41 #include <algorithm>
42 #include <iostream>
43 
44 namespace OpenMS
45 {
54  class OPENMS_DLLAPI MultiplexIsotopicPeakPattern
55  {
56  public:
57 
62 
66  int getCharge() const;
67 
71  int getPeaksPerPeptide() const;
72 
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 
120 
126 
131 
132  };
133 
134 }
135 
data structure for mass shift pattern
Definition: MultiplexDeltaMasses.h:63
data structure for pattern of isotopic peaks
Definition: MultiplexIsotopicPeakPattern.h:55
int getPeaksPerPeptide() const
returns peaks per peptide
unsigned getMassShiftCount() const
returns number of mass shifts i.e. the number of peptides in the multiplet
unsigned getMZShiftCount() const
returns number of m/z shifts
double getMassShiftAt(size_t i) const
returns mass shift at position i
MultiplexIsotopicPeakPattern(int c, int ppp, MultiplexDeltaMasses ms, int msi)
constructor
int getCharge() const
returns charge
MultiplexDeltaMasses mass_shifts_
mass shifts between peptides (including zero mass shift for first peptide)
Definition: MultiplexIsotopicPeakPattern.h:125
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
int mass_shift_index_
index in mass shift list
Definition: MultiplexIsotopicPeakPattern.h:130
int charge_
charge
Definition: MultiplexIsotopicPeakPattern.h:114
int getMassShiftIndex() const
returns mass shift index
MultiplexDeltaMasses getMassShifts() const
returns mass shifts
double getMZShiftAt(size_t i) const
returns m/z shift at position i
int peaks_per_peptide_
number of isotopic peaks in each peptide
Definition: MultiplexIsotopicPeakPattern.h:119
const double c
Definition: Constants.h:214
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48
Definition: MSNumpress.h:78