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MultiplexFilteredPeak.h
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1// Copyright (c) 2002-present, OpenMS Inc. -- 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
14
15#include <map>
16#include <vector>
17#include <algorithm>
18#include <iostream>
19
20namespace OpenMS
21{
43 class OPENMS_DLLAPI MultiplexFilteredPeak
44 {
45 public:
46
50 MultiplexFilteredPeak(double mz, float rt, size_t mz_idx, size_t rt_idx);
51
55 double getMZ() const;
56
60 float getRT() const;
61
65 size_t getMZidx() const;
66
70 size_t getRTidx() const;
71
75 void addSatellite(size_t rt_idx, size_t mz_idx, size_t pattern_idx);
76
77 void addSatellite(const MultiplexSatelliteCentroided& satellite, size_t pattern_idx);
78
82 void addSatelliteProfile(float rt, double mz, float intensity, size_t pattern_idx);
83
84 void addSatelliteProfile(const MultiplexSatelliteProfile& satellite, size_t pattern_idx);
85
89 bool checkSatellite(size_t rt_idx, size_t mz_idx) const;
90
96 const std::multimap<size_t, MultiplexSatelliteCentroided >& getSatellites() const;
97
103 const std::multimap<size_t, MultiplexSatelliteProfile >& getSatellitesProfile() const;
104
108 size_t size() const;
109
113 size_t sizeProfile() const;
114
115 private:
122 double mz_;
123 float rt_;
124
131 size_t mz_idx_;
132 size_t rt_idx_;
133
151 std::multimap<size_t, MultiplexSatelliteCentroided > satellites_;
152
167 std::multimap<size_t, MultiplexSatelliteProfile > satellites_profile_;
168
169 };
170
171}
data structure storing a single peak that passed all filters
Definition MultiplexFilteredPeak.h:44
void addSatellite(size_t rt_idx, size_t mz_idx, size_t pattern_idx)
add a satellite peak
void addSatellite(const MultiplexSatelliteCentroided &satellite, size_t pattern_idx)
size_t size() const
return number of satellite peaks
size_t mz_idx_
indices of the primary peak position in the centroided experiment
Definition MultiplexFilteredPeak.h:131
bool checkSatellite(size_t rt_idx, size_t mz_idx) const
check if the peak (rt_idx, mz_idx) is already in the set of satellite peaks
size_t getMZidx() const
returns the index of the peak in the spectrum
MultiplexFilteredPeak(double mz, float rt, size_t mz_idx, size_t rt_idx)
constructor
float rt_
Definition MultiplexFilteredPeak.h:123
size_t getRTidx() const
returns the index of the corresponding spectrum in the MS experiment
const std::multimap< size_t, MultiplexSatelliteProfile > & getSatellitesProfile() const
return all satellite data points
void addSatelliteProfile(float rt, double mz, float intensity, size_t pattern_idx)
add a satellite data point
size_t rt_idx_
Definition MultiplexFilteredPeak.h:132
std::multimap< size_t, MultiplexSatelliteCentroided > satellites_
set of satellites
Definition MultiplexFilteredPeak.h:151
size_t sizeProfile() const
return number of satellite data points
std::multimap< size_t, MultiplexSatelliteProfile > satellites_profile_
set of profile satellites (used on profile data only)
Definition MultiplexFilteredPeak.h:167
void addSatelliteProfile(const MultiplexSatelliteProfile &satellite, size_t pattern_idx)
float getRT() const
returns RT of the peak
const std::multimap< size_t, MultiplexSatelliteCentroided > & getSatellites() const
return all satellite peaks
double mz_
position of the primary peak
Definition MultiplexFilteredPeak.h:122
double getMZ() const
returns m/z of the peak
data structure storing a single satellite peak
Definition MultiplexSatelliteCentroided.h:29
data structure storing a single satellite data point
Definition MultiplexSatelliteProfile.h:22
Main OpenMS namespace.
Definition openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19