OpenMS  3.0.0
Compomer.h
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34 
35 #pragma once
36 
37 #include <OpenMS/CONCEPT/Types.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 
166  double mass_;
169  double log_p_;
170  double rt_shift_;
172 
173  }; // \Compomer
174 
175 } // namespace OpenMS
176 
OpenMS::Compomer::id_
Size id_
Definition: Compomer.h:171
Types.h
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::Compomer::SIDE
SIDE
side of compomer (LEFT ^ subtract; RIGHT ^ add)
Definition: Compomer.h:62
OpenMS::Size
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
OpenMS::Compomer::mass_
double mass_
net mass (right - left)
Definition: Compomer.h:166
OpenMS::operator<
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
OpenMS::Compomer::CompomerComponents
std::vector< CompomerSide > CompomerComponents
container for the two sides [0]=left, [1]=right
Definition: Compomer.h:65
ListUtils.h
OpenMS::Compomer::log_p_
double log_p_
log probability of compomer
Definition: Compomer.h:169
OpenMS::Compomer::rt_shift_
double rt_shift_
expected net RT shift of compomer (-shift_leftside + shift_rightside)
Definition: Compomer.h:170
OpenMS::Compomer
Holds information on an edge connecting two features from a (putative) charge ladder.
Definition: Compomer.h:58
OpenMS::Int
int Int
Signed integer type.
Definition: Types.h:102
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::Compomer::cmp_
CompomerComponents cmp_
adducts of left and right side
Definition: Compomer.h:164
OpenMS::Compomer::CompomerSide
std::map< String, Adduct > CompomerSide
adducts and their abundance etc
Definition: Compomer.h:64
OpenMS::operator<<
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
OpenMS::StringList
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
OpenMS::UInt
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
OpenMS::Adduct
Definition: Adduct.h:44
OpenMS::Internal::operator==
bool operator==(const IDBoostGraph::ProteinGroup &lhs, const IDBoostGraph::ProteinGroup &rhs)
OpenMS::FilterLayout::BOTH
combine COMPACT and ONE_BY_ONE
OpenMS::Compomer::net_charge_
Int net_charge_
net charge (right - left)
Definition: Compomer.h:165
OpenMS::Compomer::neg_charges_
Int neg_charges_
net charges on the left
Definition: Compomer.h:168
OpenMS::Compomer::pos_charges_
Int pos_charges_
net charges on the right
Definition: Compomer.h:167