MonosaccharideDB.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Timo Sachsenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/OpenMSConfig.h>
 
#include <map>
#include <vector>
#include <string>
 
namespace OpenMS
{
  class OPENMS_DLLAPI MonosaccharideDB
  {
  public:
    struct OPENMS_DLLAPI Monosaccharide
    {
      String symbol;                    
      String name;                      
      double mass;                      
      String formula;                   
      std::vector<String> synonyms;     
    };
 
 
    static MonosaccharideDB* getInstance();
 
    bool hasSymbol(const String& symbol) const;
 
    const Monosaccharide* getMonosaccharide(const String& symbol) const;
 
    const Monosaccharide& getMonosaccharideOrThrow(const String& symbol) const;
 
    std::vector<String> getAllSymbols() const;
 
    Size getNumberOfMonosaccharides() const;
 
 
  private:
    MonosaccharideDB();
 
    ~MonosaccharideDB() = default;
 
    MonosaccharideDB(const MonosaccharideDB&) = delete;
 
    MonosaccharideDB(MonosaccharideDB&&) = delete;
 
    MonosaccharideDB& operator=(const MonosaccharideDB&) = delete;
 
    MonosaccharideDB& operator=(MonosaccharideDB&&) = delete;
 
    void loadFromJSON_();
 
    std::map<String, Monosaccharide> monosaccharides_;
 
    std::map<String, String> synonym_to_symbol_;
  };
 
} // namespace OpenMS