libpappsomspp
Library for mass spectrometry
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ionmobilitygrid.h
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1/**
2 * \file pappsomspp/msrun/xiccoord/ionmobilitygrid.h
3 * \date 26/01/2023
4 * \author Olivier Langella
5 * \brief store observed ion mobility coordinates differences between MS runs
6 */
7
8
9/*******************************************************************************
10 * Copyright (c) 2023 Olivier Langella
11 *<Olivier.Langella@universite-paris-saclay.fr>.
12 *
13 * This file is part of the PAPPSOms++ library.
14 *
15 * PAPPSOms++ is free software: you can redistribute it and/or modify
16 * it under the terms of the GNU General Public License as published by
17 * the Free Software Foundation, either version 3 of the License, or
18 * (at your option) any later version.
19 *
20 * PAPPSOms++ is distributed in the hope that it will be useful,
21 * but WITHOUT ANY WARRANTY; without even the implied warranty of
22 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
23 * GNU General Public License for more details.
24 *
25 * You should have received a copy of the GNU General Public License
26 * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
27 *
28 ******************************************************************************/
29
30#pragma once
31
32#include "../msrunid.h"
33#include "xiccoord.h"
34#include "../../exportinmportconfig.h"
35
36namespace pappso
37{
38/**
39 * @todo helper to align ion mobility ranges between MS runs
40 */
42{
43 public:
44 /**
45 * Default constructor
46 */
48
49 /**
50 * Destructor
51 */
52 virtual ~IonMobilityGrid();
53
54 void storeObservedIdentityBetween(const MsRunId &msrun_ida,
55 const XicCoord *xic_coorda,
56 const MsRunId &msrun_idb,
57 const XicCoord *xic_coordb);
58
59 void computeCorrections();
60
62 translateXicCoordFromTo(const pappso::XicCoord &source_xic_coord,
63 const MsRunId &source_msrunid,
64 const MsRunId &target_msrunid) const;
65
66 const std::map<QString, std::vector<qint64>> &getMapDiferrencesStart() const;
67 const std::map<QString, long> &getMapCorrectionsStart() const;
68
69 private:
70 std::map<QString, std::vector<qint64>> m_mapDiferrencesStart;
71 std::map<QString, std::vector<qint64>> m_mapDiferrencesStop;
72
73
74 /** @brief scan num correction on start position stored for each msrun pair
75 */
76 std::map<QString, long> m_mapCorrectionsStart;
77
78
79 /** @brief scan num correction on start position stored for each msrun pair
80 */
81 std::map<QString, long> m_mapCorrectionsStop;
82};
83
84} // namespace pappso
std::map< QString, long > m_mapCorrectionsStop
scan num correction on start position stored for each msrun pair
std::map< QString, std::vector< qint64 > > m_mapDiferrencesStart
std::map< QString, long > m_mapCorrectionsStart
scan num correction on start position stored for each msrun pair
std::map< QString, std::vector< qint64 > > m_mapDiferrencesStop
MS run identity MsRunId identifies an MS run with a unique ID (XmlId) and contains eventually informa...
Definition msrunid.h:54
#define PMSPP_LIB_DECL
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39
std::shared_ptr< XicCoord > XicCoordSPtr
Definition xiccoord.h:43
coordinates of the XIC to extract and the resulting XIC after extraction
Definition xiccoord.h:67
XIC coordinate in MSrun.