| OpenMS 2.5.0

Compomer.h
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30 // --------------------------------------------------------------------------
31 // $Maintainer: Chris Bielow $
32 // $Authors: Chris Bielow $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/CONCEPT/Types.h>
38 #include <OpenMS/DATASTRUCTURES/ListUtils.h>
39 #include <OpenMS/OpenMSConfig.h>
40
41 #include <map>
42 #include <vector>
43
44 namespace OpenMS
45 {
46
47 class Adduct;
48 class String;
49
58 class OPENMS_DLLAPI Compomer
59 {
60 public:
62 enum SIDE {LEFT, RIGHT, BOTH};
63
64 typedef std::map<String, Adduct> CompomerSide;
65 typedef std::vector<CompomerSide> CompomerComponents;
66
68 Compomer();
69
71 Compomer(Int net_charge, double mass, double log_p);
72
74 Compomer(const Compomer& p);
75
77 Compomer& operator=(const Compomer& source);
78
80 void add(const Adduct& a, UInt side);
81
88 bool isConflicting(const Compomer& cmp, UInt side_this, UInt side_other) const;
89
91 void setID(const Size& id);
93 const Size& getID() const;
95 const CompomerComponents& getComponent() const;
96
98 const Int& getNetCharge() const;
99
101 const double& getMass() const;
102
104 const Int& getPositiveCharges() const;
105
107 const Int& getNegativeCharges() const;
108
110 const double& getLogP() const;
111
113 const double& getRTShift() const;
114
116 String getAdductsAsString() const;
117
120 String getAdductsAsString(UInt side) const;
121
123 bool isSingleAdduct(Adduct& a, const UInt side) const;
124
131 Compomer removeAdduct(const Adduct& a) const;
132
139 Compomer removeAdduct(const Adduct& a, const UInt side) const;
140
147 StringList getLabels(const UInt side) const;
148
149
151 void add(const CompomerSide& add_side, UInt side);
152
154 friend OPENMS_DLLAPI bool operator<(const Compomer& c1, const Compomer& c2);
155
157 friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Compomer& cmp);
158
160 friend OPENMS_DLLAPI bool operator==(const Compomer& a, const Compomer& b);
161
162 private:
163
164 CompomerComponents cmp_;
165 Int net_charge_;
166 double mass_;
167 Int pos_charges_;
168 Int neg_charges_;
169 double log_p_;
170 double rt_shift_;
171 Size id_;
172
173 }; // \Compomer
174
175 } // namespace OpenMS
176
OpenMS::Compomer::cmp_
CompomerComponents cmp_
adducts of left and right side
Definition: Compomer.h:164
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::operator<
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
OpenMS::Compomer::rt_shift_
double rt_shift_
expected net RT shift of compomer (-shift_leftside + shift_rightside)
Definition: Compomer.h:170
OpenMS::Compomer::CompomerSide
std::map< String, Adduct > CompomerSide
adducts and their abundance etc
Definition: Compomer.h:64
Types.h
OpenMS::Compomer::mass_
double mass_
net mass (right - left)
Definition: Compomer.h:166
OpenMS::Compomer::id_
Size id_
Definition: Compomer.h:171
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::Compomer::CompomerComponents
std::vector< CompomerSide > CompomerComponents
container for the two sides [0]=left, [1]=right
Definition: Compomer.h:65
OpenMS::Compomer::log_p_
double log_p_
log probability of compomer
Definition: Compomer.h:169
OpenMS::UInt
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
OpenMS::StringList
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
OpenMS::Compomer
Holds information on an edge connecting two features from a (putative) charge ladder.
Definition: Compomer.h:58
int
OpenMS::Compomer::pos_charges_
Int pos_charges_
net charges on the right
Definition: Compomer.h:167
OpenMS::Compomer::net_charge_
Int net_charge_
net charge (right - left)
Definition: Compomer.h:165
ListUtils.h
OpenMS::Compomer::SIDE
SIDE
side of compomer (LEFT ^ subtract; RIGHT ^ add)
Definition: Compomer.h:62
OpenMS::Compomer::neg_charges_
Int neg_charges_
net charges on the left
Definition: Compomer.h:168
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