| OpenMS 2.5.0

ChargePair.h
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2 // OpenMS -- Open-Source Mass Spectrometry
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31 // $Maintainer: Chris Bielow $
32 // $Authors: $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/DATASTRUCTURES/Compomer.h>
38 #include <OpenMS/CONCEPT/Types.h>
39 #include <OpenMS/OpenMSConfig.h>
40
41 #include <iosfwd>
42 #include <vector>
43
44 namespace OpenMS
45 {
46
57 class OPENMS_DLLAPI ChargePair
58 {
59
60 public:
62
63 ChargePair();
65
67 ChargePair(const Size& index0,
68 const Size& index1,
69 const Int& charge0,
70 const Int& charge1,
71 const Compomer& compomer,
72 const double& mass_diff,
73 const bool active);
74
76 ChargePair(const ChargePair& rhs);
77
79 ChargePair& operator=(const ChargePair& rhs);
80
82 virtual ~ChargePair() = default;
83
85
86 //@name Accessors
88 Int getCharge(UInt pairID) const;
90
92 void setCharge(UInt pairID, Int e);
93
95 Size getElementIndex(UInt pairID) const;
96
98 void setElementIndex(UInt pairID, Size e);
99
101 const Compomer& getCompomer() const;
102
104 void setCompomer(const Compomer& compomer);
105
107 double getMassDiff() const;
108
110 void setMassDiff(double mass_diff);
111
113 double getEdgeScore() const;
114
116 void setEdgeScore(double score);
117
119 bool isActive() const;
120
121 void setActive(const bool active);
122
124
126 virtual bool operator==(const ChargePair& i) const;
127
129 virtual bool operator!=(const ChargePair& i) const;
130
131 protected:
132
134 Size feature0_index_;
136 Size feature1_index_;
138 Int feature0_charge_;
140 Int feature1_charge_;
142 Compomer compomer_;
144 double mass_diff_;
146 double score_;
148 bool is_active_;
149 };
150
152 OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const ChargePair& cons);
153
154 } // namespace OpenMS
155
OpenMS::ChargePair::feature0_charge_
Int feature0_charge_
Assumed charge of the first feature.
Definition: ChargePair.h:138
Compomer.h
OpenMS::ChargePair::feature0_index_
Size feature0_index_
Int of the first element within the FeatureMap.
Definition: ChargePair.h:134
OpenMS::ChargePair::score_
double score_
Score of this edge used in ILP.
Definition: ChargePair.h:146
KDTree::operator!=
bool operator!=(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:824
OpenMS::ChargePair::feature1_index_
Size feature1_index_
Int of the second element within the FeatureMap.
Definition: ChargePair.h:136
OpenMS::ChargePair::compomer_
Compomer compomer_
Compomer that explains the mass difference.
Definition: ChargePair.h:142
OpenMS::ChargePair
Representation of a (putative) link between two Features, which stem from the same compound but have ...
Definition: ChargePair.h:57
Types.h
OpenMS::operator<<
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::UInt
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
OpenMS::ChargePair::mass_diff_
double mass_diff_
mass difference (after explanation by compomer)
Definition: ChargePair.h:144
OpenMS::Compomer
Holds information on an edge connecting two features from a (putative) charge ladder.
Definition: Compomer.h:58
int
OpenMS::ChargePair::feature1_charge_
Int feature1_charge_
Assumed charge of the second feature.
Definition: ChargePair.h:140
OpenMS::ChargePair::is_active_
bool is_active_
was this pair realized by ILP?
Definition: ChargePair.h:148
OpenMS::Size
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
KDTree::operator==
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806