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Adduct.h
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34 
35 #ifndef OPENMS_DATASTRUCTURES_ADDUCT_H
36 #define OPENMS_DATASTRUCTURES_ADDUCT_H
37 
38 
39 #include <OpenMS/CONCEPT/Types.h>
42 
43 namespace OpenMS
44 {
45 
46  class OPENMS_DLLAPI Adduct
47  {
48 public:
49 
50  typedef std::vector<Adduct> AdductsType;
51 
53  Adduct();
54 
56  Adduct(Int charge);
57 
59  Adduct(Int charge, Int amount, DoubleReal singleMass, String formula, DoubleReal log_prob, DoubleReal rt_shift, const String label = "");
60 
62  Adduct operator*(const Int m) const;
64  Adduct operator+(const Adduct & rhs);
66  void operator+=(const Adduct & rhs);
67 
68 
70  friend OPENMS_DLLAPI std::ostream & operator<<(std::ostream & os, const Adduct & a);
71 
73  friend OPENMS_DLLAPI bool operator==(const Adduct & a, const Adduct & b);
74 
76  const Int & getCharge() const;
77 
78  void setCharge(const Int & charge);
79 
80  const Int & getAmount() const;
81  void setAmount(const Int & amount);
82 
83  const DoubleReal & getSingleMass() const;
84  void setSingleMass(const DoubleReal & singleMass);
85 
86  const DoubleReal & getLogProb() const;
87  void setLogProb(const DoubleReal & log_prob);
88 
89  const String & getFormula() const;
90  void setFormula(const String & formula);
91 
92  const DoubleReal & getRTShift() const;
93  const String & getLabel() const;
94  //}
95 
96 private:
97  Int charge_; //< usually +1
98  Int amount_; //< number of entities
99  DoubleReal singleMass_; //< mass of a single entity
100  DoubleReal log_prob_; //< log probability of observing a single entity of this adduct
101  String formula_; //< chemical formula (parsable by EmpiricalFormula)
102  DoubleReal rt_shift_; //< RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)
103  String label_; //< Label for this adduct (can be used to indicate heavy labels)
104 
105  String checkFormula_(const String & formula);
106 
107  };
108 
109 } // namespace OpenMS
110 
111 
112 #endif
DoubleReal singleMass_
Definition: Adduct.h:99
A more convenient string class.
Definition: String.h:56
Int charge_
Definition: Adduct.h:97
std::ostream & operator<<(std::ostream &os, const ItraqQuantifier::ItraqQuantifierStats &stats)
String label_
Definition: Adduct.h:103
DoubleReal rt_shift_
Definition: Adduct.h:102
std::vector< Adduct > AdductsType
Definition: Adduct.h:50
DoubleReal log_prob_
Definition: Adduct.h:100
Int amount_
Definition: Adduct.h:98
Definition: Adduct.h:46
DPosition< D, TCoordinateType > operator*(DPosition< D, TCoordinateType > position, typename DPosition< D, TCoordinateType >::CoordinateType scalar)
Scalar multiplication (a bit inefficient)
Definition: DPosition.h:415
String formula_
Definition: Adduct.h:101
int Int
Signed integer type.
Definition: Types.h:100

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