CometModification.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: Copilot $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/StringUtils.h>
#include <OpenMS/CHEMISTRY/ResidueModification.h>
 
#include <vector>
#include <cmath>
#include <iomanip>
#include <sstream>
 
namespace OpenMS
{
 
struct OPENMS_DLLAPI CometModification
{
  static constexpr double MASS_TOLERANCE = 1e-6;
 
  double mass{0.0};              
  std::string residues;               
  int binary_group{0};           
  int max_mods_per_peptide{5};   
  int term_distance{-1};         
  int nc_term{0};                
  bool required{false};          
 
  CometModification() = default;
 
  CometModification(const ResidueModification* mod, int binary_grp, int max_mods);
 
  bool isMergeableWith(const CometModification& other) const;
 
  void merge(const CometModification& other);
 
  std::string toCometString(Size index) const;
 
  static std::vector<CometModification> mergeModifications(const std::vector<CometModification>& mods);
};
 
} // namespace OpenMS