SpectrumSettings.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Marc Sturm, Timo Sachsenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/METADATA/InstrumentSettings.h>
#include <OpenMS/METADATA/AcquisitionInfo.h>
#include <OpenMS/METADATA/SourceFile.h>
#include <OpenMS/METADATA/Precursor.h>
#include <OpenMS/METADATA/Product.h>
#include <OpenMS/METADATA/PeptideIdentification.h>
#include <OpenMS/METADATA/DataProcessing.h>
#include <OpenMS/IONMOBILITY/IMTypes.h>
#include <OpenMS/DATASTRUCTURES/ListUtils.h>
#include <OpenMS/CONCEPT/HashUtils.h>
#include <OpenMS/ANALYSIS/TARGETED/TargetedExperimentHelper.h>
 
#include <functional>
#include <map>
#include <vector>
 
namespace OpenMS
{
  class OPENMS_DLLAPI SpectrumSettings :
    public MetaInfoInterface
  {
 
public:
 
    enum SpectrumType
    {
      UNKNOWN,          
      CENTROID,         
      PROFILE,          
      SIZE_OF_SPECTRUMTYPE
    };
    static const std::string NamesOfSpectrumType[SIZE_OF_SPECTRUMTYPE];
 
    static StringList getAllNamesOfSpectrumType();
 
    static const std::string& spectrumTypeToString(SpectrumType type);
 
    static SpectrumType toSpectrumType(const std::string& name);
 
    SpectrumSettings() = default;
    SpectrumSettings(const SpectrumSettings &) = default;
    SpectrumSettings(SpectrumSettings&&) noexcept = default;
    ~SpectrumSettings() noexcept = default;
 
    // Assignment operator
    SpectrumSettings & operator=(const SpectrumSettings &) = default;
    SpectrumSettings& operator=(SpectrumSettings&&) & = default;
 
    bool operator==(const SpectrumSettings & rhs) const;
    bool operator!=(const SpectrumSettings & rhs) const;
 
    void unify(const SpectrumSettings & rhs);
 
    SpectrumType getType() const;
    void setType(SpectrumType type);
 
    void setIMFormat(const IMFormat& im_type);
 
    IMFormat getIMFormat() const;
 
    const String & getNativeID() const;
    void setNativeID(const String & native_id);
 
    const String & getComment() const;
    void setComment(const String & comment);
 
    const InstrumentSettings & getInstrumentSettings() const;
    InstrumentSettings & getInstrumentSettings();
    void setInstrumentSettings(const InstrumentSettings & instrument_settings);
 
    const AcquisitionInfo & getAcquisitionInfo() const;
    AcquisitionInfo & getAcquisitionInfo();
    void setAcquisitionInfo(const AcquisitionInfo & acquisition_info);
 
    const SourceFile & getSourceFile() const;
    SourceFile & getSourceFile();
    void setSourceFile(const SourceFile & source_file);
 
    const std::vector<Precursor> & getPrecursors() const;
    std::vector<Precursor> & getPrecursors();
    void setPrecursors(const std::vector<Precursor> & precursors);
 
    const std::vector<Product> & getProducts() const;
    std::vector<Product> & getProducts();
    void setProducts(const std::vector<Product> & products);
 
    void setDataProcessing(const std::vector< DataProcessingPtr > & data_processing);
 
    std::vector< DataProcessingPtr > & getDataProcessing();
 
    const std::vector< std::shared_ptr<const DataProcessing > > getDataProcessing() const;
 
protected:
 
    SpectrumType type_ = UNKNOWN;
    IMFormat im_type_ = IMFormat::UNKNOWN;
    String native_id_;
    String comment_;
    InstrumentSettings instrument_settings_;
    SourceFile source_file_;
    AcquisitionInfo acquisition_info_;
    std::vector<Precursor> precursors_;
    std::vector<Product> products_;
    std::vector< DataProcessingPtr > data_processing_;
  };
 
  OPENMS_DLLAPI std::ostream & operator<<(std::ostream & os, const SpectrumSettings & spec);
 
} // namespace OpenMS
 
namespace std
{
  template<>
  struct hash<OpenMS::SpectrumSettings>
  {
    std::size_t operator()(const OpenMS::SpectrumSettings& s) const noexcept
    {
      std::size_t seed = 0;
 
      // Hash type_ (enum)
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(s.getType())));
 
      // Hash native_id_ (String)
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(s.getNativeID()));
 
      // Hash comment_ (String)
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(s.getComment()));
 
      // Hash instrument_settings_ (all fields from operator==)
      const auto& is = s.getInstrumentSettings();
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(is.getScanMode())));
      OpenMS::hash_combine(seed, OpenMS::hash_int(is.getZoomScan() ? 1 : 0));
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(is.getPolarity())));
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(is.getScanWindows().size())));
      for (const auto& sw : is.getScanWindows())
      {
        OpenMS::hash_combine(seed, OpenMS::hash_float(sw.begin));
        OpenMS::hash_combine(seed, OpenMS::hash_float(sw.end));
      }
      OpenMS::hash_combine(seed, std::hash<OpenMS::MetaInfoInterface>{}(is));
 
      // Hash acquisition_info_ (all fields from operator==)
      const auto& ai = s.getAcquisitionInfo();
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(ai.getMethodOfCombination()));
      OpenMS::hash_combine(seed, std::hash<OpenMS::MetaInfoInterface>{}(ai));
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(ai.size())));
      for (const auto& acq : ai)
      {
        OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(acq.getIdentifier()));
        OpenMS::hash_combine(seed, std::hash<OpenMS::MetaInfoInterface>{}(acq));
      }
 
      // Hash source_file_ (all fields from operator==, including CVTermList base)
      const auto& sf = s.getSourceFile();
      OpenMS::hash_combine(seed, OpenMS::hashCVTermList(sf));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(sf.getNameOfFile()));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(sf.getPathToFile()));
      OpenMS::hash_combine(seed, OpenMS::hash_float(sf.getFileSize()));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(sf.getFileType()));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(sf.getChecksum()));
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(sf.getChecksumType())));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(sf.getNativeIDType()));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(sf.getNativeIDTypeAccession()));
 
      // Hash precursors_ (using std::hash<Precursor>)
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(s.getPrecursors().size())));
      for (const auto& p : s.getPrecursors())
      {
        OpenMS::hash_combine(seed, std::hash<OpenMS::Precursor>{}(p));
      }
 
      // Hash products_ (using std::hash<Product>)
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(s.getProducts().size())));
      for (const auto& p : s.getProducts())
      {
        OpenMS::hash_combine(seed, std::hash<OpenMS::Product>{}(p));
      }
 
      // Hash data_processing_ (dereferenced contents)
      const auto dp = s.getDataProcessing();
      OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(dp.size())));
      for (const auto& dp_ptr : dp)
      {
        if (dp_ptr)
        {
          // Hash Software name and version
          OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(dp_ptr->getSoftware().getName()));
          OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(dp_ptr->getSoftware().getVersion()));
          // Hash processing actions
          for (const auto& action : dp_ptr->getProcessingActions())
          {
            OpenMS::hash_combine(seed, OpenMS::hash_int(static_cast<int>(action)));
          }
          // Hash completion time
          OpenMS::hash_combine(seed, std::hash<OpenMS::DateTime>{}(dp_ptr->getCompletionTime()));
        }
      }
 
      // Hash MetaInfoInterface base class
      OpenMS::hash_combine(seed, std::hash<OpenMS::MetaInfoInterface>{}(s));
 
      return seed;
    }
  };
} // namespace std