Adduct.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: Chris Bielow $
// $Authors: $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/OpenMSConfig.h>
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/CONCEPT/HashUtils.h>
#include <OpenMS/DATASTRUCTURES/String.h>
 
#include <functional>
 
namespace OpenMS
{
 
  class OPENMS_DLLAPI Adduct
  {
public:
 
    typedef std::vector<Adduct> AdductsType;
 
    Adduct();
 
    Adduct(Int charge);
 
    Adduct(Int charge, Int amount, double singleMass, const String& formula, double log_prob, double rt_shift, const String& label = "");
 
    Adduct operator*(const Int m) const;
    Adduct operator+(const Adduct& rhs);
    void operator+=(const Adduct& rhs);
 
 
    friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Adduct& a);
 
    friend OPENMS_DLLAPI bool operator==(const Adduct& a, const Adduct& b);
 
    const Int& getCharge() const;
 
    void setCharge(const Int& charge);
 
    const Int& getAmount() const;
    void setAmount(const Int& amount);
 
    const double& getSingleMass() const;
    void setSingleMass(const double& singleMass);
 
    const double& getLogProb() const;
    void setLogProb(const double& log_prob);
 
    const String& getFormula() const;
    void setFormula(const String& formula);
 
    const double& getRTShift() const;
    const String& getLabel() const;
 
    // convert a ion string to adduct string with charge information (eg. ion_string = "Na1", charge = "1" --> "[M+Na]+")
    String toAdductString(const String& ion_string, const Int& charge);
    //}
 
private:
    Int charge_; 
    Int amount_; 
    double singleMass_; 
    double log_prob_; 
    String formula_; 
    double rt_shift_; 
    String label_; 
 
    String checkFormula_(const String& formula);
 
  };
 
} // namespace OpenMS
 
// Hash function specialization for Adduct
// Note: Only hash fields used in operator== (charge, amount, singleMass, log_prob, formula)
// Do NOT hash rt_shift_ and label_ as they are not compared in operator==
namespace std
{
  template<>
  struct hash<OpenMS::Adduct>
  {
    std::size_t operator()(const OpenMS::Adduct& a) const noexcept
    {
      std::size_t seed = OpenMS::hash_int(a.getCharge());
      OpenMS::hash_combine(seed, OpenMS::hash_int(a.getAmount()));
      OpenMS::hash_combine(seed, OpenMS::hash_float(a.getSingleMass()));
      OpenMS::hash_combine(seed, OpenMS::hash_float(a.getLogProb()));
      OpenMS::hash_combine(seed, OpenMS::fnv1a_hash_string(a.getFormula()));
      return seed;
    }
  };
} // namespace std