// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2023.
//
// This software is released under a three-clause BSD license:
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//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
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// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
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// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: $
// --------------------------------------------------------------------------

#pragma once

#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/CHEMISTRY/ModificationDefinitionsSet.h>
#include <OpenMS/FORMAT/TextFile.h>

#include <map>


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

      Creates a PepNovo_PTMs.txt file for PepNovo search.

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

    /// copy constructor
    PepNovoInfile(const PepNovoInfile & pepnovo_infile);

    /// destructor
    virtual ~PepNovoInfile();

    /// assignment operator
    PepNovoInfile & operator=(const PepNovoInfile & pepnovo_infile);

    /// equality operator
    bool operator==(const PepNovoInfile & pepnovo_infile) const;

    /** stores the experiment data in a PepNovo input file that can be used as input for PepNovo shell execution

        @param filename the file which the input file is stored into
        @throw Exception::UnableToCreateFile is thrown if the given file could not be created
    */
    void store(const String & filename);

    /** @brief generates the PepNovo Infile for given fixed and variable modifications			 *
     *
     * @param fixed_mods StringList of fixed modifications unique identifiers
     * @param variable_mods StringList of variable modifications unique identifiers
     */
    void setModifications(const StringList & fixed_mods, const StringList & variable_mods);

    /** @brief return the modifications.
     *
     *  the modification unique identifiers are mapped to the keys used
     *  in the PepNovo Infile (origin+rounded monoisotopic mass of modification ).
     *  (e.g. modification_key_map["K+16"]=="Oxidation (K)" )
     */
    void getModifications(std::map<String, String> & modification_key_map) const;

private:
    ModificationDefinitionsSet mods_;
    std::map<String, String> mods_and_keys_;
    TextFile ptm_file_;


    /** retrieves the name of modification, and generates the corresponding line for the
        PepNovo infile.
        @param modification the modification
        @param variable should be set to true if it variable
   */
    String handlePTMs_(const String & modification, const bool variable);
  };

} // namespace OpenMS

