MzTabFile.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2012.
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// $Maintainer: Timo Sachsenberg $
// $Authors: Timo Sachsenberg $
// --------------------------------------------------------------------------

#ifndef OPENMS_FORMAT_MZTABFILE_H
#define OPENMS_FORMAT_MZTABFILE_H

#include <OpenMS/FORMAT/MzTab.h>
#include <OpenMS/FORMAT/IdXMLFile.h>
#include <OpenMS/FORMAT/SVOutStream.h>
#include <OpenMS/FILTERING/ID/IDFilter.h>
#include <OpenMS/CHEMISTRY/ModificationsDB.h>
#include <OpenMS/FORMAT/SVOutStream.h>

#include <boost/math/special_functions/fpclassify.hpp>

#include <vector>
#include <algorithm>

namespace OpenMS
{
  class OPENMS_DLLAPI MzTabFile
  {
public:
    MzTabFile();
    ~MzTabFile();

    typedef std::map<std::pair<String, String>, std::vector<PeptideHit> > MapAccPepType;

    // (deprecated) TODO: use conversion to MzTab data structure and store function below
    void store(const String & filename, const std::vector<ProteinIdentification> & protein_ids, const std::vector<PeptideIdentification> & peptide_ids, String in, String document_id) const;

    // store MzTab file
    void store(const String & filename, const MzTab& mz_tab) const;

protected:
    void generateMzTabMetaDataSection_(const MzTabMetaData& map, StringList& sl) const;

    void generateProteinHeader_(Int n_subsamples, const std::vector<String>& optional_protein_columns, StringList& sl) const;

    String generateMzTabProteinSectionRow_(const MzTabProteinSectionRow& row, const String& unit_id) const;

    void generateMzTabProteinSection_(const MzTabProteinSectionData& map, StringList& sl) const;

    void generateMzTabPeptideSection_(const MzTabPeptideSectionData& map, StringList& sl) const;

    void generateMzTabSmallMoleculeSection_(const MzTabSmallMoleculeSectionData & map, StringList& sl) const;

    String generateMzTabPeptideHeader_(Int n_subsamples, const std::vector<String>& optional_protein_columns) const;

    String generateMzTabPeptideSectionRow_(const MzTabPeptideSectionRow& row, const String& unit_id) const;

    String generateMzTabSmallMoleculeHeader_(Int n_subsamples, const std::vector<String>& optional_smallmolecule_columns) const;

    String generateMzTabSmallMoleculeSectionRow_(const MzTabSmallMoleculeSectionRow& row, const String& unit_id) const;

    static void sortPSM_(std::vector<PeptideIdentification>::iterator begin, std::vector<PeptideIdentification>::iterator end);

    static void keepFirstPSM_(std::vector<PeptideIdentification>::iterator begin, std::vector<PeptideIdentification>::iterator end);

    static void partitionIntoRuns(const std::vector<PeptideIdentification> & pep_ids,
                                  const std::vector<ProteinIdentification> & pro_ids,
                                  std::map<String, std::vector<PeptideIdentification> > & map_run_to_pepids,
                                  std::map<String, std::vector<ProteinIdentification> > & map_run_to_proids
                                  );


    static void createProteinToPeptideLinks(const std::map<String, std::vector<PeptideIdentification> > & map_run_to_pepids, MapAccPepType & map_run_accession_to_pephits);

    static String extractProteinAccession_(const PeptideHit & peptide_hit);

    static String extractPeptideModifications_(const PeptideHit & peptide_hit);

    static String mapSearchEngineToCvParam_(const String & openms_search_engine_name);

    static String mapSearchEngineScoreToCvParam_(const String & openms_search_engine_name, DoubleReal score, String score_type);

    static String extractNumPeptides(const String & common_identifier, const String & protein_accession,
                                     const MapAccPepType & map_run_accesion_to_peptides);

    // mzTab definition of distinct
    static String extractNumPeptidesDistinct(String common_identifier, String protein_accession,
                                             const MapAccPepType & map_run_accesion_to_peptides);

    // same as distinct but additional constraint of uniquenes (=maps to exactly one Protein)
    static String extractNumPeptidesUnambiguous(String common_identifier, String protein_accession,
                                                const MapAccPepType & map_run_accesion_to_peptides);

    static std::map<String, Size> extractNumberOfSubSamples_(const std::map<String, std::vector<ProteinIdentification> > & map_run_to_proids);

    static void writePeptideHeader_(SVOutStream & output, std::map<String, Size> n_sub_samples);

    static void writeProteinHeader_(SVOutStream & output, std::map<String, Size> n_sub_samples);

    static void writeProteinData_(SVOutStream & output,
                                  const ProteinIdentification & prot_id,
                                  Size run_count,
                                  String input_filename,
                                  bool has_coverage,
                                  const MapAccPepType & map_run_accesion_to_peptides,
                                  const std::map<String, Size> & map_run_to_num_sub
                                  );

  };

} // namespace OpenMS

#endif // OPENMS_FORMAT_MZTABFILE_H