MzIdentMLHandler.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2022.
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//    may be used to endorse or promote products derived from this software
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// $Maintainer: Mathias Walzer $
// $Authors: Mathias Walzer, Andreas Bertsch $
// --------------------------------------------------------------------------

#pragma once

#include <OpenMS/KERNEL/StandardTypes.h>

#include <OpenMS/FORMAT/HANDLERS/XMLHandler.h>
#include <OpenMS/FORMAT/ControlledVocabulary.h>
#include <OpenMS/METADATA/IdentificationHit.h>
#include <OpenMS/METADATA/Identification.h>
#include <OpenMS/METADATA/ProteinHit.h>
#include <OpenMS/CHEMISTRY/AASequence.h>
#include <OpenMS/CHEMISTRY/DigestionEnzymeProtein.h>
#include <OpenMS/METADATA/ProteinIdentification.h>
#include <OpenMS/METADATA/PeptideIdentification.h>

#include <vector>
#include <map>

namespace OpenMS
{
  class ProgressLogger;

  namespace Internal
  {

    class OPENMS_DLLAPI MzIdentMLHandler :
      public XMLHandler
    {
public:
      MzIdentMLHandler(const Identification& id, const String& filename, const String& version, const ProgressLogger& logger);
      MzIdentMLHandler(const std::vector<ProteinIdentification>& pro_id, const std::vector<PeptideIdentification>& pep_id, const String& filename, const String& version, const ProgressLogger& logger);

      MzIdentMLHandler(Identification& id, const String& filename, const String& version, const ProgressLogger& logger);
      MzIdentMLHandler(std::vector<ProteinIdentification>& pro_id, std::vector<PeptideIdentification>& pep_id, const String& filename, const String& version, const ProgressLogger& logger);

      ~MzIdentMLHandler() override;


      // Docu in base class
      void endElement(const XMLCh* const /*uri*/, const XMLCh* const /*local_name*/, const XMLCh* const qname) override;

      // Docu in base class
      void startElement(const XMLCh* const /*uri*/, const XMLCh* const /*local_name*/, const XMLCh* const qname, const xercesc::Attributes& attributes) override;

      // Docu in base class
      void characters(const XMLCh* const chars, const XMLSize_t length) override;

      //Docu in base class
      void writeTo(std::ostream& os) override;

protected:
      const ProgressLogger& logger_;

      ControlledVocabulary cv_;
      ControlledVocabulary unimod_;

      //~ PeakMap* ms_exp_;

      String tag_;

      Identification* id_;
      std::vector<ProteinIdentification>* pro_id_;
      std::vector<PeptideIdentification>* pep_id_;

      const Identification* cid_;
      const std::vector<ProteinIdentification>* cpro_id_;
      const std::vector<PeptideIdentification>* cpep_id_;

      SpectrumIdentification current_spectrum_id_;

      IdentificationHit current_id_hit_;

      void handleCVParam_(const String& parent_parent_tag, const String& parent_tag, const String& accession, /* const String& name, */ /* const String& value, */ const xercesc::Attributes& attributes, const String& cv_ref /* ,  const String& unit_accession="" */);

      void handleUserParam_(const String& parent_parent_tag, const String& parent_tag, const String& name, const String& type, const String& value);

      void writeMetaInfos_(String& s, const MetaInfoInterface& meta, UInt indent) const;

      ControlledVocabulary::CVTerm getChildWithName_(const String& parent_accession, const String& name) const;

      //void writeSourceFile_(std::ostream& os, const String& id, const SourceFile& software);

      void writeEnzyme_(String& s, const DigestionEnzymeProtein& enzy, UInt miss, UInt indent) const;

      void writeModParam_(String& s, const std::vector<String>& mod_names, bool fixed, UInt indent) const;

      void writeFragmentAnnotations_(String& s, const std::vector<PeptideHit::PeakAnnotation>& annotations, UInt indent, bool is_ppxl) const;

      String trimOpenMSfileURI(const String& file) const;

      void writePeptideHit(const PeptideHit& hit,
                                std::vector<PeptideIdentification>::const_iterator& it,
                                std::map<String, String>& pep_ids,
                                const String& cv_ns, std::set<String>& sen_set,
                                std::map<String, String>& sen_ids,
                                std::map<String, std::vector<String> >& pep_evis,
                                std::map<String, double>& pp_identifier_2_thresh,
                                String& sidres);

      void writeXLMSPeptideHit(const PeptideHit& hit,
                                std::vector<PeptideIdentification>::const_iterator& it,
                                const String& ppxl_linkid, std::map<String, String>& pep_ids,
                                const String& cv_ns, std::set<String>& sen_set,
                                std::map<String, String>& sen_ids,
                                std::map<String, std::vector<String> >& pep_evis,
                                std::map<String, double>& pp_identifier_2_thresh,
                                double ppxl_crosslink_mass,
                                std::map<String, String>& ppxl_specref_2_element,
                                String& sid, bool alpha_peptide);

private:
      MzIdentMLHandler();
      MzIdentMLHandler(const MzIdentMLHandler& rhs);
      MzIdentMLHandler& operator=(const MzIdentMLHandler& rhs);
      std::map<String, AASequence> pep_sequences_;
      std::map<String, String> pp_identifier_2_sil_; 
      std::map<String, String> sil_2_sdb_; 
      std::map<String, String> sil_2_sdat_; 
      std::map<String, String> ph_2_sdat_; 
      std::map<String, String> sil_2_sip_; 
      AASequence actual_peptide_;
      Int current_mod_location_;
      ProteinHit actual_protein_;

    };
  } // namespace Internal
} // namespace OpenMS