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Precursor.h
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34 
35 #ifndef OPENMS_METADATA_PRECURSOR_H
36 #define OPENMS_METADATA_PRECURSOR_H
37 
38 #include <OpenMS/KERNEL/Peak1D.h>
41 
42 #include <set>
43 
44 namespace OpenMS
45 {
56  class OPENMS_DLLAPI Precursor :
57  public CVTermList,
58  public Peak1D
59  {
60 
61 public:
62 
65  {
66  CID,
67  PSD,
68  PD,
69  SID,
70  BIRD,
71  ECD,
72  IMD,
73  SORI,
74  HCID,
75  LCID,
76  PHD,
77  ETD,
78  PQD,
79  SIZE_OF_ACTIVATIONMETHOD
80  };
82  static const std::string NamesOfActivationMethod[SIZE_OF_ACTIVATIONMETHOD];
83 
85  Precursor();
87  Precursor(const Precursor & source);
89  virtual ~Precursor();
90 
92  Precursor & operator=(const Precursor & source);
93 
95  bool operator==(const Precursor & rhs) const;
97  bool operator!=(const Precursor & rhs) const;
98 
100  const std::set<ActivationMethod> & getActivationMethods() const;
102  std::set<ActivationMethod> & getActivationMethods();
104  void setActivationMethods(const std::set<ActivationMethod> & activation_methods);
105 
107  double getActivationEnergy() const;
109  void setActivationEnergy(double activation_energy);
110 
120  double getIsolationWindowLowerOffset() const;
122  void setIsolationWindowLowerOffset(double bound);
123 
133  double getIsolationWindowUpperOffset() const;
135  void setIsolationWindowUpperOffset(double bound);
136 
138  Int getCharge() const;
140  void setCharge(Int charge);
141 
143  std::vector<Int> & getPossibleChargeStates();
145  const std::vector<Int> & getPossibleChargeStates() const;
147  void setPossibleChargeStates(const std::vector<Int> & possible_charge_states);
148 
150  inline double getUnchargedMass() const
151  {
152  int c = charge_;
153  (c == 0) ? c = 2 : c = charge_;
154  return getMZ() * c - c * Constants::PROTON_MASS_U;
155  }
156 
157 protected:
158 
159  std::set<ActivationMethod> activation_methods_;
161  double window_low_;
162  double window_up_;
164  std::vector<Int> possible_charge_states_;
165  };
166 } // namespace OpenMS
167 
168 #endif // OPENMS_METADATA_PRECURSOR_H
Sustained off-resonance irradiation.
Definition: Precursor.h:73
ActivationMethod
Method of activation.
Definition: Precursor.h:64
double getUnchargedMass() const
Returns the uncharged mass of the precursor, if charge is unknown, i.e. 0 best guess is its doubly ch...
Definition: Precursor.h:150
Precursor meta information.
Definition: Precursor.h:56
double activation_energy_
Definition: Precursor.h:160
Plasma desorption.
Definition: Precursor.h:68
Representation of controlled vocabulary term list.
Definition: CVTermList.h:54
Infrared multiphoton dissociation.
Definition: Precursor.h:72
std::vector< Int > possible_charge_states_
Definition: Precursor.h:164
Pulsed q dissociation.
Definition: Precursor.h:78
Electron transfer dissociation.
Definition: Precursor.h:77
const double c
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
const double PROTON_MASS_U
Electron capture dissociation.
Definition: Precursor.h:71
A 1-dimensional raw data point or peak.
Definition: Peak1D.h:55
Surface-induced dissociation.
Definition: Precursor.h:69
Post-source decay.
Definition: Precursor.h:67
Blackbody infrared radiative dissociation.
Definition: Precursor.h:70
Int charge_
Definition: Precursor.h:163
Low-energy collision-induced dissociation.
Definition: Precursor.h:75
double window_low_
Definition: Precursor.h:161
Photodissociation.
Definition: Precursor.h:76
Collision-induced dissociation.
Definition: Precursor.h:66
High-energy collision-induced dissociation.
Definition: Precursor.h:74
double window_up_
Definition: Precursor.h:162
int Int
Signed integer type.
Definition: Types.h:96
std::set< ActivationMethod > activation_methods_
Definition: Precursor.h:159

OpenMS / TOPP release 2.0.0 Documentation generated on Sat May 16 2015 16:13:30 using doxygen 1.8.9.1