timsmsrunreaderms2.h

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/**
 * \file pappsomspp/msrun/private/timsmsrunreaderms2.h
 * \date 10/09/2019
 * \author Olivier Langella
 * \brief MSrun file reader for native Bruker TimsTOF specialized for MS2
 * purpose
 */
 
/*******************************************************************************
 * Copyright (c) 2019 Olivier Langella <Olivier.Langella@u-psud.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 "../../types.h"
#include "pappsomspp/core/msrun/private/timsmsrunreaderbase.h"
 
namespace pappso
{
 
class PMSPP_LIB_DECL TimsMsRunReaderMs2 : public TimsMsRunReaderBase
{
  friend class MsFileAccessor;
  /**
   * @todo write docs
   */
  public:
  TimsMsRunReaderMs2(MsRunIdCstSPtr &msrun_id_csp);
  TimsMsRunReaderMs2(const TimsMsRunReaderBase &msrun_reader_base);
  virtual ~TimsMsRunReaderMs2();
 
  virtual MassSpectrumSPtr massSpectrumSPtr(std::size_t spectrum_index) override;
  virtual MassSpectrumCstSPtr massSpectrumCstSPtr(std::size_t spectrum_index) override;
 
  virtual QualifiedMassSpectrum qualifiedMassSpectrum(std::size_t spectrum_index,
                                                      bool want_binary_data = true) const override;
 
  virtual void readSpectrumCollection(SpectrumCollectionHandlerInterface &handler) override;
 
  virtual void readSpectrumCollection2(const MsRunReadConfig &config,
                                       SpectrumCollectionHandlerInterface &handler) override;
 
  virtual pappso::XicCoordSPtr
  newXicCoordSPtrFromSpectrumIndex(std::size_t spectrum_index,
                                   pappso::PrecisionPtr precision) const override;
 
  virtual pappso::XicCoordSPtr
  newXicCoordSPtrFromQualifiedMassSpectrum(const pappso::QualifiedMassSpectrum &mass_spectrum,
                                           pappso::PrecisionPtr precision) const override;
 
 
  virtual void readSpectrumCollectionByMsLevel(SpectrumCollectionHandlerInterface &handler,
                                               unsigned int ms_level) override;
 
  virtual std::size_t spectrumListSize() const override;
 
  virtual bool hasScanNumbers() const override;
 
  void setMs2FilterCstSPtr(pappso::FilterInterfaceCstSPtr filter);
  void setMs1FilterCstSPtr(pappso::FilterInterfaceCstSPtr filter);
 
  /** @brief enable or disable simple centroid filter on raw tims data for MS2
   */
  void setMs2BuiltinCentroid(bool centroid);
 
  /** @brief Get all the precursors id which match the values
   * @return list of precursors Ids
   */
  virtual std::vector<std::size_t>
  getPrecursorsIDFromMzRt(int charge, double mz_val, double rt_sec, double k0);
 
 
  virtual bool releaseDevice() override;
 
  virtual bool acquireDevice() override;
 
  /** @brief give an access to the underlying raw data pointer
   */
  virtual TimsDataSp getTimsDataSPtr() override;
 
 
  /** @brief retention timeline
   * get retention times along the MSrun in seconds
   * @return vector of retention times (seconds)
   */
  virtual std::vector<double> getRetentionTimeLine() override;
 
  virtual Trace getTicChromatogram() override;
 
  virtual std::size_t
  spectrumStringIdentifier2SpectrumIndex(const QString &spectrum_identifier) override;
 
 
  protected:
  virtual void initialize() override;
  virtual bool accept(const QString &file_name) const override;
  TimsDdaPrecursors *mp_timsDdaPrecursors = nullptr;
 
  private:
  TimsDataSp msp_timsData = nullptr;
 
  pappso::FilterInterfaceCstSPtr msp_ms1Filter;
  pappso::FilterInterfaceCstSPtr msp_ms2Filter;
  /** @brief enable builtin centroid on raw tims integers by default
   */
  bool m_builtinMs2Centroid = true;
};
 
 
} // namespace pappso