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ionmobilitygrid.h
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/**
* \file pappsomspp/msrun/xiccoord/ionmobilitygrid.h
* \date 26/01/2023
* \author Olivier Langella
* \brief store observed ion mobility coordinates differences between MS runs
*/
/*******************************************************************************
* Copyright (c) 2023 Olivier Langella
*<Olivier.Langella@universite-paris-saclay.fr>.
*
* This file is part of the PAPPSOms++ library.
*
* PAPPSOms++ is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* PAPPSOms++ is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
*
******************************************************************************/
#pragma once
#include "../msrunid.h"
#include "xiccoord.h"
#include "pappsomspp/export-import-config.h"
namespace pappso
{
/**
* @todo helper to align ion mobility ranges between MS runs
*/
class PMSPP_LIB_DECL IonMobilityGrid
{
public:
/**
* Default constructor
*/
IonMobilityGrid();
/**
* Destructor
*/
virtual ~IonMobilityGrid();
void storeObservedIdentityBetween(const MsRunId &msrun_ida,
const XicCoord *xic_coorda,
const MsRunId &msrun_idb,
const XicCoord *xic_coordb);
void computeCorrections();
pappso::XicCoordSPtr
translateXicCoordFromTo(const pappso::XicCoord &source_xic_coord,
const MsRunId &source_msrunid,
const MsRunId &target_msrunid) const;
const std::map<QString, std::vector<qint64>> &getMapDiferrencesStart() const;
const std::map<QString, long> &getMapCorrectionsStart() const;
private:
std::map<QString, std::vector<qint64>> m_mapDiferrencesStart;
std::map<QString, std::vector<qint64>> m_mapDiferrencesStop;
/** @brief scan num correction on start position stored for each msrun pair
*/
std::map<QString, long> m_mapCorrectionsStart;
/** @brief scan num correction on start position stored for each msrun pair
*/
std::map<QString, long> m_mapCorrectionsStop;
};
} // namespace pappso
pappso::IonMobilityGrid::m_mapCorrectionsStop
std::map< QString, long > m_mapCorrectionsStop
scan num correction on start position stored for each msrun pair
Definition ionmobilitygrid.h:81
pappso::IonMobilityGrid::getMapCorrectionsStart
const std::map< QString, long > & getMapCorrectionsStart() const
Definition ionmobilitygrid.cpp:184
pappso::IonMobilityGrid::translateXicCoordFromTo
pappso::XicCoordSPtr translateXicCoordFromTo(const pappso::XicCoord &source_xic_coord, const MsRunId &source_msrunid, const MsRunId &target_msrunid) const
Definition ionmobilitygrid.cpp:129
pappso::IonMobilityGrid::m_mapDiferrencesStart
std::map< QString, std::vector< qint64 > > m_mapDiferrencesStart
Definition ionmobilitygrid.h:70
pappso::IonMobilityGrid::m_mapCorrectionsStart
std::map< QString, long > m_mapCorrectionsStart
scan num correction on start position stored for each msrun pair
Definition ionmobilitygrid.h:76
pappso::IonMobilityGrid::computeCorrections
void computeCorrections()
Definition ionmobilitygrid.cpp:88
pappso::IonMobilityGrid::IonMobilityGrid
IonMobilityGrid()
Definition ionmobilitygrid.cpp:37
pappso::IonMobilityGrid::storeObservedIdentityBetween
void storeObservedIdentityBetween(const MsRunId &msrun_ida, const XicCoord *xic_coorda, const MsRunId &msrun_idb, const XicCoord *xic_coordb)
Definition ionmobilitygrid.cpp:46
pappso::IonMobilityGrid::getMapDiferrencesStart
const std::map< QString, std::vector< qint64 > > & getMapDiferrencesStart() const
Definition ionmobilitygrid.cpp:178
pappso::IonMobilityGrid::m_mapDiferrencesStop
std::map< QString, std::vector< qint64 > > m_mapDiferrencesStop
Definition ionmobilitygrid.h:71
pappso::MsRunId
MS run identity MsRunId identifies an MS run with a unique ID (XmlId) and contains eventually informa...
Definition msrunid.h:54
export-import-config.h
PMSPP_LIB_DECL
#define PMSPP_LIB_DECL
Definition export-import-config.h:14
msrunid.h
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39
pappso::XicCoordSPtr
std::shared_ptr< XicCoord > XicCoordSPtr
Definition xiccoord.h:44
pappso::XicCoord
coordinates of the XIC to extract and the resulting XIC after extraction
Definition xiccoord.h:68
xiccoord.h