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Compomer.h
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34 
35 #ifndef OPENMS_DATASTRUCTURES_COMPOMER_H
36 #define OPENMS_DATASTRUCTURES_COMPOMER_H
37 
38 #include <vector>
39 
40 #include <OpenMS/CONCEPT/Macros.h>
42 
43 namespace OpenMS
44 {
45 
46  class String;
47  class StringList;
48  class Adduct;
49 
58  class OPENMS_DLLAPI Compomer
59  {
60 public:
62  enum SIDE {LEFT, RIGHT, BOTH};
63 
65  typedef std::vector<CompomerSide> CompomerComponents;
66 
68  Compomer();
69 
71  Compomer(Int net_charge, DoubleReal mass, DoubleReal 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 DoubleReal & getMass() const;
102 
104  const Int & getPositiveCharges() const;
105 
107  const Int & getNegativeCharges() const;
108 
110  const DoubleReal & getLogP() const;
111 
113  const DoubleReal & 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_; //< adducts of left and right side
165  Int net_charge_; //< net charge (right - left)
166  DoubleReal mass_; //< net mass (right - left)
167  Int pos_charges_; //< net charges on the right
168  Int neg_charges_; //< net charges on the left
169  DoubleReal log_p_; //< log probability of compomer
170  DoubleReal rt_shift_; //< expected net RT shift of compomer (-shift_leftside + shift_rightside)
172 
173  }; // \Compomer
174 
175 } // namespace OpenMS
176 
177 #endif //OPENMS_DATASTRUCTURES_COMPOMER_H
CompomerComponents cmp_
Definition: Compomer.h:164
Int neg_charges_
Definition: Compomer.h:168
A more convenient string class.
Definition: String.h:56
std::vector< CompomerSide > CompomerComponents
adducts and their abundance etc
Definition: Compomer.h:65
std::ostream & operator<<(std::ostream &os, const ItraqQuantifier::ItraqQuantifierStats &stats)
Holds information on an edge connecting two features from a (putative) charge ladder.
Definition: Compomer.h:58
Int net_charge_
Definition: Compomer.h:165
DoubleReal log_p_
Definition: Compomer.h:169
Map< String, Adduct > CompomerSide
Definition: Compomer.h:64
Definition: Adduct.h:46
Size id_
Definition: Compomer.h:171
DoubleReal mass_
Definition: Compomer.h:166
SIDE
side of compomer (LEFT ^ substract; RIGHT ^ add)
Definition: Compomer.h:62
String list.
Definition: StringList.h:56
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:144
Int pos_charges_
Definition: Compomer.h:167
DoubleReal rt_shift_
Definition: Compomer.h:170
int Int
Signed integer type.
Definition: Types.h:100
Map class based on the STL map (containing serveral convenience functions)
Definition: Map.h:50

OpenMS / TOPP release 1.11.1 Documentation generated on Thu Nov 14 2013 11:19:12 using doxygen 1.8.5