OpenMS  3.0.0
AdductInfo.h
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31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Erhan Kenar, Chris Bielow $
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34 
35 #pragma once
36 
39 
40 namespace OpenMS
41 {
42  class OPENMS_DLLAPI AdductInfo
43  {
44  public:
54  AdductInfo(const String& name, const EmpiricalFormula& adduct, int charge, UInt mol_multiplier = 1);
55 
57  double getNeutralMass(double observed_mz) const;
58 
60  double getMZ(double neutral_mass) const;
61 
63  double getMassShift(bool use_avg_mass = false) const;
64 
67  bool isCompatible(EmpiricalFormula db_entry) const;
68 
70  int getCharge() const;
71 
73  const String& getName() const;
74 
76  const EmpiricalFormula& getEmpiricalFormula() const;
77 
79  UInt getMolMultiplier() const;
80 
84  static AdductInfo parseAdductString(const String& adduct);
85 
87  bool operator==(const AdductInfo& other) const;
88 
89  private:
93  double mass_;
94  int charge_;
96  };
97 }
OpenMS::AdductInfo::charge_
int charge_
negative or positive charge; must not be 0
Definition: AdductInfo.h:94
OpenMS::AdductInfo::mass_
double mass_
computed from ef_.getMonoWeight(), but stored explicitly for efficiency
Definition: AdductInfo.h:93
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::AdductInfo::name_
String name_
members
Definition: AdductInfo.h:91
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::AdductInfo
Definition: AdductInfo.h:42
OpenMS::AdductInfo::mol_multiplier_
UInt mol_multiplier_
Mol multiplier, e.g. 2 in 2M+H;+1.
Definition: AdductInfo.h:95
OpenMS::AdductInfo::ef_
EmpiricalFormula ef_
Sum formula for the actual adduct e.g. 'H' in 2M+H;+1.
Definition: AdductInfo.h:92
OpenMS::UInt
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
EmpiricalFormula.h
OpenMS::Internal::operator==
bool operator==(const IDBoostGraph::ProteinGroup &lhs, const IDBoostGraph::ProteinGroup &rhs)
OpenMS::EmpiricalFormula
Representation of an empirical formula.
Definition: EmpiricalFormula.h:84
String.h