OpenMS
MultiplexIsotopicPeakPattern.h
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1 // Copyright (c) 2002-present, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Lars Nilse $
6 // $Authors: Lars Nilse $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
13 
14 #include <vector>
15 #include <algorithm>
16 #include <iostream>
17 
18 namespace OpenMS
19 {
28  class OPENMS_DLLAPI MultiplexIsotopicPeakPattern
29  {
30  public:
31 
36 
40  int getCharge() const;
41 
45  int getPeaksPerPeptide() const;
46 
51 
55  int getMassShiftIndex() const;
56 
60  unsigned getMassShiftCount() const;
61 
65  double getMassShiftAt(size_t i) const;
66 
70  double getMZShiftAt(size_t i) const;
71 
75  unsigned getMZShiftCount() const;
76 
77  private:
78 
83  std::vector<double> mz_shifts_;
84 
88  int charge_;
89 
94 
100 
105 
106  };
107 
108 }
109 
data structure for mass shift pattern
Definition: MultiplexDeltaMasses.h:37
data structure for pattern of isotopic peaks
Definition: MultiplexIsotopicPeakPattern.h:29
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:99
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:83
int mass_shift_index_
index in mass shift list
Definition: MultiplexIsotopicPeakPattern.h:104
int charge_
charge
Definition: MultiplexIsotopicPeakPattern.h:88
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:93
const double c
Definition: Constants.h:188
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19
Definition: MSNumpress.h:78