spectrum.h

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/**
 * \file pappsomspp/core/processing/cbor/mzcbor/spectrum.h
 * \date 24/11/2025
 * \author Olivier Langella
 * \brief PSI spectrum object for mzML/mzCBOR
 */
 
/*******************************************************************************
 * Copyright (c) 2025 Olivier Langella <Olivier.Langella@universite-paris-saclay.fr>.
 *
 * This file is part of PAPPSOms-tools.
 *
 *     PAPPSOms-tools 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-tools 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-tools.  If not, see <http://www.gnu.org/licenses/>.
 *
 ******************************************************************************/
 
 
#pragma once
#include <QString>
#include <qdebug.h>
#include "pappsomspp/core/msrun/msrunid.h"
#include "pappsomspp/core/trace/trace.h"
#include "pappsomspp/core/processing/cbor/cborstreamreader.h"
#include "pappsomspp/core/processing/cbor/mzcbor/cvparammap.h"
#include "pappsomspp/core/processing/cbor/mzcbor/scan.h"
#include "pappsomspp/core/processing/cbor/mzcbor/precursor.h"
#include "pappsomspp/core/processing/cbor/mzcbor/binarydataarray.h"
#include "pappsomspp/export-import-config.h"
 
namespace pappso
{
namespace cbor
{
namespace mzcbor
{
/**
 * @todo write docs
 */
struct PMSPP_LIB_DECL Spectrum
{
  /** @brief fill the structure reading data from a CBOR stream
   * @param reader CBOR stream
   * @param want_binary_data if true, stores also binary data array list
   */
  void fromCbor(CborStreamReader &reader, bool want_binary_data);
 
  /** @brief write the structure to a JSON object
   * This is a simplified representation for easy JSON data handling
   * binary arrays are decoded in simple traces
   * @result QJsonObject
   */
  QJsonObject toJsonObject() const;
 
 
  /** @brief write spectrum in MGF text format
   */
  void toMgf(QTextStream &output, MsRunIdCstSPtr msrun_id_csptr) const;
 
 
  static std::map<QString, pappso::cbor::mzcbor::CvParam>
  readScanCvParams(CborStreamReader &reader);
 
  void decodeTrace(pappso::Trace &trace) const;
 
  uint getMsLevel() const;
  double getRtInSeconds() const;
  qint64 getTotalIonCount() const;
 
  QString id;
  std::size_t index;
  std::size_t defaultArrayLength;
 
  CvParamMap cvParamMap;
  CvParamMap scanListCvParamMap;
  CvParamMap precursorListCvParamMap;
  // QCborMap cborScanList;
  std::vector<Scan> scanList;
  std::vector<Precursor> precursorList;
  std::vector<BinaryDataArray> binaryDataArrayList;
  // QCborMap cborBinaryDataArray;
};
} // namespace mzcbor
} // namespace cbor
} // namespace pappso