DigestionEnzyme.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: Xiao Liang $
// $Authors: Xiao Liang $
// --------------------------------------------------------------------------
//
 
#pragma once
 
#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
#include <OpenMS/CONCEPT/HashUtils.h>
#include <OpenMS/DATASTRUCTURES/StringUtils.h>
 
#include <functional>
#include <iosfwd>
#include <set>
#include <vector>
 
namespace OpenMS
{
  class OPENMS_DLLAPI DigestionEnzyme
  {
  public:
 
    DigestionEnzyme(const DigestionEnzyme&) = default;
 
    DigestionEnzyme(DigestionEnzyme&&) = default;
 
    explicit DigestionEnzyme(const std::string& name,
                             const std::string& cleavage_regex,
                             const std::set<std::string>& synonyms = std::set<std::string>(),
                             std::string regex_description = "");
 
    explicit DigestionEnzyme(const std::string& name,
                             std::string cut_before,
                             const std::string& nocut_after = "",
                             std::string sense = "C",
                             const std::set<std::string>& synonyms = std::set<std::string>(),
                             std::string regex_description = "");
 
    virtual ~DigestionEnzyme();
 
    DigestionEnzyme& operator=(const DigestionEnzyme&) = default;
 
    DigestionEnzyme& operator=(DigestionEnzyme&&) & = default;
 
    void setName(const std::string& name);
 
    const std::string& getName() const;
 
    void setSynonyms(const std::set<std::string>& synonyms);
 
    void addSynonym(const std::string& synonym);
 
    const std::set<std::string>& getSynonyms() const;
 
    void setRegEx(const std::string& cleavage_regex);
 
    const std::string& getRegEx() const;
 
    void setRegExDescription(const std::string& value);
 
    const std::string& getRegExDescription() const;
 
    bool operator==(const DigestionEnzyme& enzyme) const;
 
    bool operator!=(const DigestionEnzyme& enzyme) const;
 
    bool operator==(const std::string& cleavage_regex) const;
 
    bool operator!=(const std::string& cleavage_regex) const;
 
    bool operator<(const DigestionEnzyme& enzyme) const;
 
    virtual bool setValueFromFile(const std::string& key, const std::string& value);
 
    friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const DigestionEnzyme& enzyme);
 
  protected:
 
    DigestionEnzyme();
 
    // basic
    std::string name_;
 
    std::string cleavage_regex_;
 
    std::set<std::string> synonyms_;
 
    std::string regex_description_;
  };
 
  OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const DigestionEnzyme& enzyme);
} // namespace OpenMS
 
namespace std
{
  template<>
  struct hash<OpenMS::DigestionEnzyme>
  {
    std::size_t operator()(const OpenMS::DigestionEnzyme& enzyme) const noexcept
    {
      std::size_t seed = OpenMS::fnv1a_hash_string(enzyme.getName());
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(enzyme.getRegEx()));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(enzyme.getRegExDescription()));
      // Hash the synonyms set
      for (const auto& syn : enzyme.getSynonyms())
      {
        OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(syn));
      }
      return seed;
    }
  };
} // namespace std