libopenms-dev 1.11.1-5 / usr / include / OpenMS / FORMAT / InspectInfile.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Andreas Bertsch $
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#ifndef OPENMS_FORMAT_INSPECTINFILE_H
#define OPENMS_FORMAT_INSPECTINFILE_H

#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/DATASTRUCTURES/Map.h>

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

      Creates a file that can be used for Inspect search from a peak list.

  @ingroup FileIO
  */
  class OPENMS_DLLAPI InspectInfile
  {
public:

    /// default constructor
    InspectInfile();

    /// copy constructor
    InspectInfile(const InspectInfile & inspect_infile);

    /// destructor
    virtual ~InspectInfile();

    /// assignment operator
    InspectInfile & operator=(const InspectInfile & inspect_infile);

    /// equality operator
    bool operator==(const InspectInfile & inspect_infile) const;

    /** stores the experiment data in an Inspect input file that can be used as input for Inspect shell execution
            @param filename set the given filename
            @throw UnableToCreateFile is thrown if the file could not be created
    */
    void store(const String & filename);

    /** retrieves the name, mass change, affected residues, type and position for all modifications from a string
            @param modification_line
            @param modifications_filename
            @param monoisotopic if true, masses are considered to be monoisotopic
            @throw FileNotReadable if the modifications_filename could not be read
            @throw FileNotFound if modifications_filename could not be found
            @throw ParseError if modifications_filename could not be parsed
    */
    void handlePTMs(const String & modification_line, const String & modifications_filename, const bool monoisotopic);

    /**
        @brief Specifies a spectrum file to search.

        You can specify the name of a directory to search every file in that directory (non-recursively). Supported spectra file formats are .mzXML, .mzData, .ms2, dta, and .pkl. Multiple spectra in one .dta file are not supported.
    */
    const String & getSpectra() const;
    void setSpectra(const String & spectra);

    /**
        @brief Specifies the name of a database (.trie file) to search.

        The .trie file contains one or more protein sequences delimited by asterisks, with no whitespace or other data. Use PrepDB.py (see above) to prepare a .trie file. Most .trie files have a corresponding .index file giving the names of the proteins. You can specify at most one database.
    */
    const String & getDb() const;
    void setDb(const String & db);

    /// Specifies the name of a enzyme. "Trypsin", "None", and "Chymotrypsin" are the available values.
    const String & getEnzyme() const;
    void setEnzyme(const String & enzyme);

    /// Number of PTMs permitted in a single peptide.
    Int getModificationsPerPeptide() const;
    void setModificationsPerPeptide(Int modifications_per_peptide);

    /**
        @brief run Inspect in a blind mode

        If true, use the MS-Alignment algorithm to perform a blind search (allowing arbitrary modification masses). Running a blind search with one mod per peptide is slower than the normal (tag-based) search; running time is approximately 1 second per spectra per megabyte of database. Running a blind search with two mods is significantly slower. We recommend performing "blind" searches against a small database, containing proteins output by an earlier search.
    */
    UInt getBlind() const;
    void setBlind(UInt blind);

    /**
        @brief the maximum modification size (in Da) to consider in a blind search

        Defaults to 200. Larger values require more time to search.
    */
    Real getMaxPTMsize() const;
    void setMaxPTMsize(Real maxptmsize);

    /**
        @brief Specifies the parent mass tolerance, in Daltons.

        A candidate's flanking mass can differ from the tag's flanking mass by no more than this amount.
    */
    Real getPrecursorMassTolerance() const;
    void setPrecursorMassTolerance(Real precursor_mass_tolerance);

    /**
        @brief How far b and y peaks can be shifted from their expected masses.

        Default is 0.5. Higher values produce a more sensitive but much slower search.
    */
    Real getPeakMassTolerance() const;
    void setPeakMassTolerance(Real peak_mass_tolerance);

    /// If set to true, attempt to guess the precursor charge and mass, and consider multiple charge states if feasible.
    UInt getMulticharge() const;
    void setMulticharge(UInt multicharge);

    /// If set to QTOF, uses a QTOF-derived fragmentation model, and does not attempt to correct the parent mass.
    const String & getInstrument() const;
    void setInstrument(const String & instrument);

    /// Number of tags to generate.
    Int getTagCount() const;
    void setTagCount(Int TagCount);

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

private:

    String spectra_;         ///< Specifies a spectrum file to search.

    String db_;         ///< Specifies the name of a database (.trie file) to search. The .trie file contains one or more protein sequences delimited by asterisks, with no whitespace or other data.

    String enzyme_;         ///< Specifies the name of a enzyme. "Trypsin", "None", and "Chymotrypsin" are the available values.

    Int modifications_per_peptide_;         ///< allowed number of modifications per peptide

    UInt blind_;         ///< If true, use the MS-Alignment algorithm to perform a blind search (allowing arbitrary modification masses). Running a blind search with one mod per peptide is slower than the normal (tag-based) search; running time is approximately 1 second per spectra per megabyte of database. Running a blind search with two mods is significantly slower. We recommend performing "blind" searches against a small database, containing proteins output by an earlier search. (The "Summary.py" script can be used to generate a second-pass database from initial search results)
    /// 0 - false, 1 - true, 2 - not set

    Real maxptmsize_;         ///< For blind search, specifies the maximum modification size (in Da) to consider. Defaults to 200. Larger values require more time to search. <0 is not set

    Real precursor_mass_tolerance_;         ///< Specifies the parent mass tolerance, in Daltons. A candidate's flanking mass can differ from the tag's flanking mass by no more than ths amount. <0 is not set

    Real peak_mass_tolerance_;         ///< How far b and y peaks can be shifted from their expected masses. Default is 0.5. Higher values produce a more sensitive but much slower search. <0 is not set

    UInt multicharge_;         ///< If set to true, attempt to guess the precursor charge and mass, and consider multiple charge states if feasible.
    /// 0 - false, 1 - true, 2 - not set

    String instrument_;         ///< If set to QTOF, uses a QTOF-derived fragmentation model, and does not attempt to correct the parent mass.

    Int tag_count_;         ///< Number of tags to generate. <0 is not set

    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_INSPECTINFILE_H