libpappsomspp
Library for mass spectrometry
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tracepeaklist.h
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1/**
2 * \file pappsomspp/processing/detection/tracepeaklist.h
3 * \date 15/09/2021
4 * \author Olivier Langella
5 * \brief trace peak list
6 */
7
8/*******************************************************************************
9 * Copyright (c) 2021 Olivier Langella
10 *<Olivier.Langella@universite-paris-saclay.fr>.
11 *
12 * This file is part of the PAPPSOms++ library.
13 *
14 * PAPPSOms++ is free software: you can redistribute it and/or modify
15 * it under the terms of the GNU General Public License as published by
16 * the Free Software Foundation, either version 3 of the License, or
17 * (at your option) any later version.
18 *
19 * PAPPSOms++ is distributed in the hope that it will be useful,
20 * but WITHOUT ANY WARRANTY; without even the implied warranty of
21 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
22 * GNU General Public License for more details.
23 *
24 * You should have received a copy of the GNU General Public License
25 * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
26 *
27 ******************************************************************************/
28
29
30#pragma once
31
32#include "tracepeak.h"
34
35
36namespace pappso
37{
38/**
39 * @todo write docs
40 */
41class PMSPP_LIB_DECL TracePeakList : public std::vector<TracePeak>,
43{
44 public:
45 /**
46 * Default constructor
47 */
49
50 /**
51 * Copy constructor
52 *
53 * @param other TODO
54 */
55 TracePeakList(const TracePeakList &other);
56
57 /**
58 * Destructor
59 */
60 virtual ~TracePeakList();
61
62 virtual void setTracePeak(TracePeak &xic_peak) override;
63};
64
65
66/** @brief find the best peak matching a list of retention times
67 *
68 * @param begin begin iterator
69 * @param end end iterator
70 * @param rt_list retention time list in seconds
71 * @param nb_peaks retrieve the number of detected peaks concerned by the
72 * retention times
73 * @return iterator on the best peak (bigger area) concerned by the retention
74 * times
75 *
76 * */
77PMSPP_LIB_DECL std::vector<TracePeak>::iterator
78findBestTracePeakGivenRtList(std::vector<TracePeak>::iterator begin,
79 std::vector<TracePeak>::iterator end,
80 const std::vector<double> &rt_list,
81 std::size_t &nb_peaks);
82
83
84/** @brief find the peak matching a retention time
85 *
86 * @param begin begin iterator
87 * @param end end iterator
88 * @param rt retention time in seconds
89 * @return iterator on the peak concerned by the retention time
90 * */
91PMSPP_LIB_DECL std::vector<TracePeak>::iterator
92findTracePeakGivenRt(std::vector<TracePeak>::iterator begin,
93 std::vector<TracePeak>::iterator end,
94 double rt);
95
96
97} // namespace pappso
#define PMSPP_LIB_DECL
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39
PMSPP_LIB_DECL std::vector< TracePeak >::iterator findBestTracePeakGivenRtList(std::vector< TracePeak >::iterator begin, std::vector< TracePeak >::iterator end, const std::vector< double > &rt_list, std::size_t &nb_peaks)
find the best peak matching a list of retention times
PMSPP_LIB_DECL std::vector< TracePeak >::iterator findTracePeakGivenRt(std::vector< TracePeak >::iterator begin, std::vector< TracePeak >::iterator end, double rt)
find the peak matching a retention time
@ rt
Retention time.