OpenMS  3.0.0
Adduct.h
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34 
35 #pragma once
36 
37 #include <OpenMS/OpenMSConfig.h>
38 #include <OpenMS/CONCEPT/Types.h>
40 
41 namespace OpenMS
42 {
43 
44  class OPENMS_DLLAPI Adduct
45  {
46 public:
47 
48  typedef std::vector<Adduct> AdductsType;
49 
51  Adduct();
52 
54  Adduct(Int charge);
55 
57  Adduct(Int charge, Int amount, double singleMass, String formula, double log_prob, double rt_shift, const String label = "");
58 
60  Adduct operator*(const Int m) const;
62  Adduct operator+(const Adduct& rhs);
64  void operator+=(const Adduct& rhs);
65 
66 
68  friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Adduct& a);
69 
71  friend OPENMS_DLLAPI bool operator==(const Adduct& a, const Adduct& b);
72 
74  const Int& getCharge() const;
75 
76  void setCharge(const Int& charge);
77 
78  const Int& getAmount() const;
79  void setAmount(const Int& amount);
80 
81  const double& getSingleMass() const;
82  void setSingleMass(const double& singleMass);
83 
84  const double& getLogProb() const;
85  void setLogProb(const double& log_prob);
86 
87  const String& getFormula() const;
88  void setFormula(const String& formula);
89 
90  const double& getRTShift() const;
91  const String& getLabel() const;
92 
93  // convert a ion string to adduct string with charge information (eg. ion_string = "Na1", charge = "1" --> "[M+Na]+")
94  String toAdductString(const String& ion_string, const Int& charge);
95  //}
96 
97 private:
100  double singleMass_;
101  double log_prob_;
103  double rt_shift_;
105 
106  String checkFormula_(const String& formula);
107 
108  };
109 
110 } // namespace OpenMS
111 
112 
OpenMS::Adduct::amount_
Int amount_
number of entities
Definition: Adduct.h:99
OpenMS::Adduct::AdductsType
std::vector< Adduct > AdductsType
Definition: Adduct.h:48
Types.h
OpenMS::operator*
DPosition< D, TCoordinateType > operator*(DPosition< D, TCoordinateType > position, typename DPosition< D, TCoordinateType >::CoordinateType scalar)
Scalar multiplication (a bit inefficient)
Definition: DPosition.h:426
OpenMS::Adduct::rt_shift_
double rt_shift_
RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI,...
Definition: Adduct.h:103
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::Adduct::log_prob_
double log_prob_
log probability of observing a single entity of this adduct
Definition: Adduct.h:101
OpenMS::operator+
FS_TV operator+(const TV_STATUS left, const TV_STATUS right)
allow + operations on the enum, e.g. 'HAS_CANVAS + HAS_LAYER + IS_1D_VIEW'
OpenMS::Int
int Int
Signed integer type.
Definition: Types.h:102
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::Adduct::singleMass_
double singleMass_
mass of a single entity
Definition: Adduct.h:100
OpenMS::Adduct::formula_
String formula_
chemical formula (parsable by EmpiricalFormula)
Definition: Adduct.h:102
OpenMS::operator<<
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
OpenMS::Adduct
Definition: Adduct.h:44
OpenMS::Adduct::charge_
Int charge_
usually +1
Definition: Adduct.h:98
OpenMS::Internal::operator==
bool operator==(const IDBoostGraph::ProteinGroup &lhs, const IDBoostGraph::ProteinGroup &rhs)
String.h
OpenMS::Adduct::label_
String label_
Label for this adduct (can be used to indicate heavy labels)
Definition: Adduct.h:104