| OpenMS 2.5.0

Adduct.h
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31 // $Maintainer: Chris Bielow $
32 // $Authors: $
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34
35 #pragma once
36
37 #include <OpenMS/OpenMSConfig.h>
38 #include <OpenMS/CONCEPT/Types.h>
39 #include <OpenMS/DATASTRUCTURES/String.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
94 private:
95 Int charge_;
96 Int amount_;
97 double singleMass_;
98 double log_prob_;
99 String formula_;
100 double rt_shift_;
101 String label_;
102
103 String checkFormula_(const String& formula);
104
105 };
106
107 } // namespace OpenMS
108
109
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::Adduct::formula_
String formula_
chemical formula (parsable by EmpiricalFormula)
Definition: Adduct.h:99
OpenMS::Adduct::singleMass_
double singleMass_
mass of a single entity
Definition: Adduct.h:97
OpenMS::Adduct::label_
String label_
Label for this adduct (can be used to indicate heavy labels)
Definition: Adduct.h:101
OpenMS::Adduct::amount_
Int amount_
number of entities
Definition: Adduct.h:96
Types.h
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:100
String.h
OpenMS::Adduct
Definition: Adduct.h:44
OpenMS::operator<<
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::Adduct::log_prob_
double log_prob_
log probability of observing a single entity of this adduct
Definition: Adduct.h:98
int
OpenMS::Adduct::AdductsType
std::vector< Adduct > AdductsType
Definition: Adduct.h:48
OpenMS::operator*
DPosition< D, TCoordinateType > operator*(DPosition< D, TCoordinateType > position, typename DPosition< D, TCoordinateType >::CoordinateType scalar)
Scalar multiplication (a bit inefficient)
Definition: DPosition.h:427
OpenMS::Adduct::charge_
Int charge_
usually +1
Definition: Adduct.h:95
KDTree::operator==
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806