libpappsomspp
Library for mass spectrometry
timsmsrunreader.cpp
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1/**
2 * \file pappsomspp/msrun/private/timsmsrunreader.h
3 * \date 05/09/2019
4 * \author Olivier Langella
5 * \brief MSrun file reader for native Bruker TimsTOF raw data
6 */
7
8/*******************************************************************************
9 * Copyright (c) 2019 Olivier Langella <Olivier.Langella@u-psud.fr>.
10 *
11 * This file is part of the PAPPSOms++ library.
12 *
13 * PAPPSOms++ is free software: you can redistribute it and/or modify
14 * it under the terms of the GNU General Public License as published by
15 * the Free Software Foundation, either version 3 of the License, or
16 * (at your option) any later version.
17 *
18 * PAPPSOms++ is distributed in the hope that it will be useful,
19 * but WITHOUT ANY WARRANTY; without even the implied warranty of
20 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
21 * GNU General Public License for more details.
22 *
23 * You should have received a copy of the GNU General Public License
24 * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
25 *
26 ******************************************************************************/
27
28#include "timsmsrunreader.h"
29#include "../../exception/exceptionnotimplemented.h"
30#include <QDebug>
31
32using namespace pappso;
33
34TimsMsRunReader::TimsMsRunReader(MsRunIdCstSPtr &msrun_id_csp)
35 : MsRunReader(msrun_id_csp)
36{
37 initialize();
38}
39
41{
42 msp_timsData = nullptr;
43}
44
45void
47{
48 msp_timsData = std::make_shared<TimsData>(mcsp_msRunId.get()->getFileName());
49
50 if(msp_timsData == nullptr)
51 {
52 throw PappsoException(QObject::tr("ERROR in TimsMsRunReader::initialize "
53 "msp_timsData is null for MsRunId %1")
54 .arg(mcsp_msRunId.get()->toString()));
55 }
56}
57
58
59bool
60TimsMsRunReader::accept(const QString &file_name) const
61{
62 qDebug() << file_name;
63 return true;
64}
65
66
68TimsMsRunReader::massSpectrumSPtr([[maybe_unused]] std::size_t spectrum_index)
69{
71 QObject::tr("Not yet implemented in TimsMsRunReader %1.\n").arg(__LINE__));
73}
74
75
77TimsMsRunReader::massSpectrumCstSPtr(std::size_t spectrum_index)
78{
79 return msp_timsData->getMassSpectrumCstSPtrByRawIndex(spectrum_index);
80}
81
82
84TimsMsRunReader::qualifiedMassSpectrum(std::size_t spectrum_index,
85 bool want_binary_data) const
86{
87
88 QualifiedMassSpectrum mass_spectrum;
89
90 msp_timsData->getQualifiedMassSpectrumByRawIndex(
91 getMsRunId(), mass_spectrum, spectrum_index, want_binary_data);
92 return mass_spectrum;
93}
94
95
96void
99{
101}
102
103
104void
106 SpectrumCollectionHandlerInterface &handler, unsigned int ms_level)
107{
108
109 qDebug();
110
111
112 msp_timsData.get()->rawReaderSpectrumCollectionByMsLevel(
113 getMsRunId(), handler, ms_level);
114
115 // Now let the loading handler know that the loading of the data has ended.
116 // The handler might need this "signal" to perform additional tasks or to
117 // cleanup cruft.
118
119 // qDebug() << "Loading ended";
120 handler.loadingEnded();
121}
122
123
124std::size_t
126{
127 return msp_timsData->getTotalNumberOfScans();
128}
129
130
131bool
133{
134 return false;
135}
136
137
138bool
140{
141 msp_timsData = nullptr;
142 return true;
143}
144
145bool
147{
148 if(msp_timsData == nullptr)
149 {
150 initialize();
151 }
152 return true;
153}
154
155
158 [[maybe_unused]],
159 pappso::PrecisionPtr precision
160 [[maybe_unused]]) const
161{
162 throw ExceptionNotImplemented(QObject::tr("Not implemented %1 %2 %3")
163 .arg(__FILE__)
164 .arg(__FUNCTION__)
165 .arg(__LINE__));
166}
167
170 const pappso::QualifiedMassSpectrum &mass_spectrum [[maybe_unused]],
171 pappso::PrecisionPtr precision [[maybe_unused]]) const
172{
173 throw ExceptionNotImplemented(QObject::tr("Not implemented %1 %2 %3")
174 .arg(__FILE__)
175 .arg(__FUNCTION__)
176 .arg(__LINE__));
177}
178
181{
183 return msp_timsData;
184}
185
186
187Trace
189{
190 // Use the Sqlite database to fetch the total ion current chromatogram (TIC
191 // chromatogram).
192
194
195 return msp_timsData->getTicChromatogram();
196}
197
base class to read MSrun the only way to build a MsRunReader object is to use the MsRunReaderFactory
Definition: msrunreader.h:192
MsRunIdCstSPtr mcsp_msRunId
Definition: msrunreader.h:301
const MsRunIdCstSPtr & getMsRunId() const
Class representing a fully specified mass spectrum.
interface to collect spectrums from the MsRunReader class
Definition: msrunreader.h:56
virtual void readSpectrumCollection(SpectrumCollectionHandlerInterface &handler) override
function to visit an MsRunReader and get each Spectrum in a spectrum collection handler
virtual void readSpectrumCollectionByMsLevel(SpectrumCollectionHandlerInterface &handler, unsigned int ms_level) override
function to visit an MsRunReader and get each Spectrum in a spectrum collection handler by Ms Levels
virtual MassSpectrumCstSPtr massSpectrumCstSPtr(std::size_t spectrum_index) override
virtual MassSpectrumSPtr massSpectrumSPtr(std::size_t spectrum_index) override
get a MassSpectrumSPtr class given its spectrum index
virtual bool hasScanNumbers() const override
tells if spectra can be accessed using scan numbers by default, it returns false. Only overrided func...
virtual pappso::XicCoordSPtr newXicCoordSPtrFromSpectrumIndex(std::size_t spectrum_index, pappso::PrecisionPtr precision) const override
get a xic coordinate object from a given spectrum index
virtual QualifiedMassSpectrum qualifiedMassSpectrum(std::size_t spectrum_index, bool want_binary_data=true) const override
get a QualifiedMassSpectrum class given its scan number
virtual bool releaseDevice() override
release data back end device if a the data back end is released, the developper has to use acquireDev...
virtual bool acquireDevice() override
acquire data back end device
virtual bool accept(const QString &file_name) const override
tells if the reader is able to handle this file must be implemented by private MS run reader,...
virtual TimsDataSp getTimsDataSPtr()
give an access to the underlying raw data pointer
virtual void initialize() override
virtual std::size_t spectrumListSize() const override
get the totat number of spectrum conained in the MSrun data file
virtual pappso::XicCoordSPtr newXicCoordSPtrFromQualifiedMassSpectrum(const pappso::QualifiedMassSpectrum &mass_spectrum, pappso::PrecisionPtr precision) const override
get a xic coordinate object from a given spectrum
virtual Trace getTicChromatogram() override
get a TIC chromatogram
A simple container of DataPoint instances.
Definition: trace.h:148
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
std::shared_ptr< const MsRunId > MsRunIdCstSPtr
Definition: msrunid.h:46
std::shared_ptr< TimsData > TimsDataSp
shared pointer on a TimsData object
Definition: timsdata.h:50
std::shared_ptr< const MassSpectrum > MassSpectrumCstSPtr
Definition: massspectrum.h:55
std::shared_ptr< MassSpectrum > MassSpectrumSPtr
Definition: massspectrum.h:54
std::shared_ptr< XicCoord > XicCoordSPtr
Definition: xiccoord.h:43
MSrun file reader for native Bruker TimsTOF raw data.