libpappsomspp
Library for mass spectrometry
tracepeaklist.cpp
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1 /**
2  * \file pappsomspp/processing/detection/tracepeaklist.cpp
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 #include "tracepeaklist.h"
31 
32 using namespace pappso;
33 
35 {
36 }
37 
39  : std::vector<TracePeak>(other)
40 {
41 }
42 
44 {
45 }
46 
47 void
49 {
50  push_back(xic_peak);
51 }
52 
53 
54 std::vector<TracePeak>::iterator
55 pappso::findBestTracePeakGivenRtList(std::vector<TracePeak>::iterator begin,
56  std::vector<TracePeak>::iterator end,
57  const std::vector<double> &rt_list,
58  std::size_t &nb_peaks)
59 {
60  // get peak containing rt ahead :
61  auto itend = std::partition(begin, end, [rt_list](const TracePeak &a) {
62  for(double rt : rt_list)
63  {
64  if(a.containsRt(rt))
65  {
66  return true;
67  };
68  }
69  return false;
70  });
71  nb_peaks = std::distance(begin, itend);
72  if(nb_peaks == 0)
73  return end;
74  return std::max_element(
75  begin, itend, [](const TracePeak &a, const TracePeak &b) {
76  return a.getArea() < b.getArea();
77  });
78 }
79 
80 std::vector<TracePeak>::iterator
81 pappso::findTracePeakGivenRt(std::vector<TracePeak>::iterator begin,
82  std::vector<TracePeak>::iterator end,
83  double rt)
84 {
85  return find_if(
86  begin, end, [rt](const TracePeak &a) { return a.containsRt(rt); });
87 }
virtual void setTracePeak(TracePeak &xic_peak) override
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.
trace peak list