libopenms-dev 1.11.1-5 / usr / include / OpenMS / FORMAT / SequestInfile.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 2002-2013.
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// $Maintainer: Andreas Bertsch $
// $Authors: Martin Langwisch $
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#ifndef OPENMS_FORMAT_SEQUESTINFILE_H
#define OPENMS_FORMAT_SEQUESTINFILE_H

#include <OpenMS/DATASTRUCTURES/String.h>

#include <map>


namespace OpenMS
{
  /**
      @brief Sequest input file adapter.

      Creates a sequest.params file for Sequest search from a peak list.

  @ingroup FileIO
  */
  class OPENMS_DLLAPI SequestInfile
  {
public:
    /// default constructor
    SequestInfile();

    /// copy constructor
    SequestInfile(const SequestInfile & sequest_infile);

    /// destructor
    virtual ~SequestInfile();

    /// assignment operator
    SequestInfile & operator=(const SequestInfile & sequest_infile);

    /// equality operator
    bool operator==(const SequestInfile & sequest_infile) const;

    /** stores the experiment data in a Sequest input file that can be used as input for Sequest shell execution
            @param filename the name of the file in which the infile is stored into
            @throw Exception::UnableToCreateFile is thrown if the file could not be created
    */
    void store(const String & filename);

    /// returns the enzyme list as a string
    const String getEnzymeInfoAsString() const;

    /// returns the used database
    const String & getDatabase() const;
    /// sets the used database
    void setDatabase(const String & database);

    /// returns whether neutral losses are considered for the a-, b- and y-ions
    const String & getNeutralLossesForIons() const;
    /// sets whether neutral losses are considered for the a-, b- and y-ions
    void setNeutralLossesForIons(const String & neutral_losses_for_ions);

    /// returns the weights for the a-, b-, c-, d-, v-, w-, x-, y- and z-ion series
    const String & getIonSeriesWeights() const;
    /// sets the weights for the a-, b-, c-, d-, v-, w-, x-, y- and z-ion series
    void setIonSeriesWeights(const String & ion_series_weights);

    /// returns the partial sequences (space delimited) that have to occur in the theortical spectra
    const String & getPartialSequence() const;
    /// sets the partial sequences (space delimited) that have to occur in the theortical spectra
    void setPartialSequence(const String & partial_sequence);

    /// returns the sequences (space delimited) that have to occur, or be absent (preceeded by a tilde) in the header of a protein to be considered
    const String & getSequenceHeaderFilter() const;
    /// sets the sequences (space delimited) that have to occur, or be absent (preceeded by a tilde) in the header of a protein to be considered
    void setSequenceHeaderFilter(const String & sequence_header_filter);

    /// returns the protein mass filter (either min and max mass, or mass and tolerance value in percent)
    const String & getProteinMassFilter() const;
    /// sets the protein mass filter (either min and max mass, or mass and tolerance value in percent)
    void setProteinMassFilter(const String & protein_mass_filter);


    /// returns the peak mass tolerance
    Real getPeakMassTolerance() const;
    /// sets the peak mass tolerance
    void setPeakMassTolerance(Real peak_mass_tolerance);

    /// returns the precursor mass tolerance
    Real getPrecursorMassTolerance() const;
    /// sets the precursor mass tolerance
    void setPrecursorMassTolerance(Real precursor_mass_tolerance);

    /// returns the match peak tolerance
    Real getMatchPeakTolerance() const;
    /// sets the match peak tolerance
    void setMatchPeakTolerance(Real match_peak_tolerance);

    /// returns the the cutoff of the ratio matching theoretical peaks/theoretical peaks
    Real getIonCutoffPercentage() const;
    /// sets the ion cutoff of the ratio matching theoretical peaks/theoretical peaks
    void setIonCutoffPercentage(Real ion_cutoff_percentage);

    /// returns the peptide mass unit
    Size getPeptideMassUnit() const;
    /// sets the peptide mass unit
    void setPeptideMassUnit(Size peptide_mass_unit);

    /// return the number of peptides to be displayed
    Size getOutputLines() const;
    /// sets the number of peptides to be displayed
    void setOutputLines(Size output_lines);

    /// returns the enzyme used for cleavage (by means of the number from a list of enzymes)
    Size getEnzymeNumber() const;
    /// returns the enzyme used for cleavage
    String getEnzymeName() const;
    /// sets the enzyme used for cleavage (by means of the number from a list of enzymes)
    Size setEnzyme(String enzyme_name);

    /// returns the maximum number of amino acids containing the same modification in a peptide
    Size getMaxAAPerModPerPeptide() const;
    /// sets the maximum number of amino acids containing the same modification in a peptide
    void setMaxAAPerModPerPeptide(Size max_aa_per_mod_per_peptide);

    /// returns the maximum number of modifications that are allowed in a peptide
    Size getMaxModsPerPeptide() const;
    /// set the maximum number of modifications that are allowed in a peptide
    void setMaxModsPerPeptide(Size max_mods_per_peptide);

    /// returns the nucleotide reading frame
    Size getNucleotideReadingFrame() const;
    /// sets the nucleotide reading frame:
    /// 0   The FASTA file contains amino acid codes. No translation is needed. This is the best and fastest case.
    /// 1   The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the first DNA code.
    /// 2   The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the second DNA code.
    /// 3   The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the third DNA code.
    /// 4   The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the first DNA code.
    /// 5   The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the second DNA code.
    /// 6   The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the third DNA code.
    /// 7   Use each of the DNA translations of the codes 1, 2, 3.
    /// 8   Use each of the DNA translations of the codes 4, 5, 6.
    /// 9   Use each of the DNA translations of the codes 1, 2, 3, 4, 5, 6.
    void setNucleotideReadingFrame(Size nucleotide_reading_frame);

    /// returns the maximum number of internal cleavage sites
    Size getMaxInternalCleavageSites() const;
    /// sets the maximum number of internal cleavage sites
    void setMaxInternalCleavageSites(Size max_internal_cleavage_sites);

    /// returns the number of top abundant peaks to match with theoretical ones
    Size getMatchPeakCount() const;
    /// sets the number of top abundant peaks to with theoretical ones
    void setMatchPeakCount(Size match_peak_count);

    /// returns the number of top abundant peaks that are allowed not to match with a theoretical peak
    Size getMatchPeakAllowedError() const;
    /// sets the number of top abundant peaks that are allowed not to match with a theoretical peak
    void setMatchPeakAllowedError(Size match_peak_allowed_error);


    /// returns whether fragment ions shall be displayed
    bool getShowFragmentIons() const;
    /// sets whether fragment ions shall be displayed
    void setShowFragmentIons(bool show_fragments);

    /// returns whether all proteins containing a found peptide should be displayed
    bool getPrintDuplicateReferences() const;
    /// sets whether all proteins containing a found peptide should be displayed
    void setPrintDuplicateReferences(bool print_duplicate_references);

    /// return whether peaks near (15 amu) the precursor peak are removed
    bool getRemovePrecursorNearPeaks() const;
    /// sets whether peaks near (15 amu) the precursor peak are removed
    void setRemovePrecursorNearPeaks(bool remove_precursor_near_peaks);

    /// return the mass type of the parent (0 - monoisotopic, 1 - average mass)
    bool getMassTypeParent() const;
    /// sets the mass type of the parent (0 - monoisotopic, 1 - average mass)
    void setMassTypeParent(bool mass_type_parent);

    /// return the mass type of the fragments (0 - monoisotopic, 1 - average mass)
    bool getMassTypeFragment() const;
    /// sets the mass type of the fragments (0 - monoisotopic, 1 - average mass)
    void setMassTypeFragment(bool mass_type_fragment);

    /// returns whether normalized xcorr values are displayed
    bool getNormalizeXcorr() const;
    /// sets whether normalized xcorr values are displayed
    void setNormalizeXcorr(bool normalize_xcorr);

    /// returns whether residues are in upper case
    bool getResiduesInUpperCase() const;
    /// sets whether residues are in upper case
    void setResiduesInUpperCase(bool residues_in_upper_case);

    /// adds an enzyme to the list and sets is as used
    /// the vector constists of four strings:
    /// name, cut direction: 0 (N to C) / 1, cuts after (list of aa), doesn't cut before (list of aa)
    void addEnzymeInfo(std::vector<String> & enzyme_info);

    /// return the modifications (the modification names map to the affected residues, the mass change and the type)
    const std::map<String, std::vector<String> > & getModifications() const;

    /** retrieves the name, mass change, affected residues, type and position for all modifications from a string

            @param modification_line
            @param modifications_filename
            @param monoisotopic

            @throw Exception::FileNotFound is thrown if the given file is not found
            @throw Exception::FileNotReadable is thrown if the given file could not be read
            @throw Exception::ParseError is thrown if the given file could not be parsed

    */
    void handlePTMs(const String & modification_line, const String & modifications_filename, const bool monoisotopic);

protected:
    /// returns the enzyme list
    const std::map<String, std::vector<String> > & getEnzymeInfo_() const;

    /// returns some standard enzymes (used to initialize the enzyme list)
    void setStandardEnzymeInfo_();

    std::map<String, std::vector<String> > enzyme_info_;            ///< an endline-delimited list of enzymes; each with cutting direction 0 (N to C) /1; cuts after (list of aa); doesn't cut before (list of aa); the attributes are tab-delimited
    String database_;         ///< database used
    String snd_database_;         ///< second database used
    String neutral_losses_for_ions_;         ///< whether neutral losses are considered for the a-; b- and y-ions (e.g. 011 for b- and y-ions)
    String ion_series_weights_;        ///< weights for the a-; b-; c-; d-; v-; w-; x-; y- and z-ion series; space delimited
    String partial_sequence_;         ///< space-delimited list of sequence parts that have to occur in the theortical spectra
    String sequence_header_filter_;        ///< space-delimited list of sequences that have to occur or be absend (preceeded by a tilde) in a protein header; to be considered
    String protein_mass_filter_;

    Real precursor_mass_tolerance_;        ///< tolerance for matching a theoretical to an experimental peptide
    Real peak_mass_tolerance_;        ///< tolerance for matching a theoretical to an experimental peak
    Real match_peak_tolerance_;        ///< minimum distance between two experimental peaks
    Real ion_cutoff_percentage_;        ///< cutoff of the ratio matching theoretical peaks/theoretical peaks

    Size peptide_mass_unit_;        ///< peptide mass unit (0 = amu; 1 = mmu; 2 = ppm)
    Size output_lines_;        ///< number of peptides to be displayed
    Size enzyme_number_;        ///< number of the enzyme used for cleavage
    Size max_AA_per_mod_per_peptide_;        ///< maximum number of amino acids containing the same modification in a peptide
    Size max_mods_per_peptide_;        ///< maximum number of modifications per peptide
    Size nucleotide_reading_frame_;        ///< nucleotide reading frame:
    /// 0   The FASTA file contains amino acid codes. No translation is needed. This is the best and fastest case.
    /// 1   The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the first DNA code.
    /// 2   The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the second DNA code.
    /// 3   The DNA sequence is scanned left to right (forward direction). The amino acid code starts with the third DNA code.
    /// 4   The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the first DNA code.
    /// 5   The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the second DNA code.
    /// 6   The DNA sequence is scanned right to left (backward direction for the complementary strand). The amino acid code starts with the third DNA code.
    /// 7   Use each of the DNA translations of the codes 1; 2; 3.
    /// 8   Use each of the DNA translations of the codes 4; 5; 6.
    /// 9   Use each of the DNA translations of the codes 1; 2; 3; 4; 5; 6.
    Size max_internal_cleavage_sites_;        ///< maximum number of internal cleavage sites
    Size match_peak_count_;        ///< number of the top abundant peaks to match with theoretical one
    Size match_peak_allowed_error_;        ///< number of peaks that may lack this test


    bool show_fragment_ions_;        ///< whether to display fragment ions
    bool print_duplicate_references_;        ///< whether all proteins containing a found peptide should be displayed
    bool remove_precursor_near_peaks_;        ///< whether peaks near (15 amu) the precursor peak are removed
    bool mass_type_parent_;        ///< mass type of the parent peak (0 - monoisotopic; 1 - average)
    bool mass_type_fragment_;        ///< mass type of fragment peaks (0 - monoisotopic; 1 - average)
    bool normalize_xcorr_;        ///< whether to display normalized xcorr values
    bool residues_in_upper_case_;        ///< whether residues are in upper case

    std::map<String, std::vector<String> > PTMname_residues_mass_type_;           ///< the modification names map to the affected residues, the mass change and the type
  };

} // namespace OpenMS

#endif // OPENMS_FORMAT_SEQUESTINFILE_H