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PeakShape.h
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35 
36 #ifndef OPENMS_TRANSFORMATIONS_RAW2PEAK_PEAKSHAPE_H
37 #define OPENMS_TRANSFORMATIONS_RAW2PEAK_PEAKSHAPE_H
38 
39 #include <cmath>
40 
41 #include <OpenMS/CONCEPT/Types.h>
43 
44 namespace OpenMS
45 {
51  class OPENMS_DLLAPI PeakShape
52  {
53  public:
69  enum Type
70  {
73  UNDEFINED
74  };
75 
77  typedef MSSpectrum::const_iterator PeakIterator;
78 
80  PeakShape();
81 
83  PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, PeakIterator left_, PeakIterator right_, Type type_);
84 
86  PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, Type type_);
87 
88 
90  PeakShape(const PeakShape & rhs);
91 
93  virtual ~PeakShape();
94 
96  PeakShape & operator=(const PeakShape & rhs);
97 
98  //Equality operator
99  bool operator==(const PeakShape & rhs) const;
100  //Equality operator
101  bool operator!=(const PeakShape & rhs) const;
102 
104  double operator()(double x) const;
106  double getSymmetricMeasure() const;
108  double getFWHM() const;
110  bool iteratorsSet() const;
111 
112  PeakIterator getLeftEndpoint() const;
113  void setLeftEndpoint(PeakIterator left_endpoint);
114 
115  PeakIterator getRightEndpoint() const;
116  void setRightEndpoint(PeakIterator right_endpoint);
118  double height;
120  double mz_position;
122  double left_width;
124  double right_width;
126  double area;
131  double r_value;
134 
137 
141  class OPENMS_DLLAPI PositionLess
142  {
143 public:
144  inline bool operator()(const PeakShape & a, const PeakShape & b)
145  {
146  return a.mz_position < b.mz_position;
147  }
148 
149  };
150 protected:
152  PeakIterator left_endpoint_;
154  PeakIterator right_endpoint_;
161  };
162 } // namespace OpenMS
163 
164 #endif
PeakIterator right_endpoint_
Right peak endpoint in the data.
Definition: PeakShape.h:154
double left_width
Left width parameter.
Definition: PeakShape.h:122
Type
Peak shape type (asymmetric Lorentzian or asymmetric hyperbolic secans squared).
Definition: PeakShape.h:69
Comparison of mz_positions.
Definition: PeakShape.h:141
bool right_iterator_set_
flag if left endpoint iterator differs from default value
Definition: PeakShape.h:160
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
Definition: PeakShape.h:72
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
Internal representation of a peak shape (used by the PeakPickerCWT)
Definition: PeakShape.h:51
Type type
peak shape type
Definition: PeakShape.h:136
double height
Maximum intensity of the peak shape.
Definition: PeakShape.h:118
MSSpectrum::const_iterator PeakIterator
Iterator to the raw data vector.
Definition: PeakShape.h:77
PeakIterator left_endpoint_
Left peak endpoint in the data.
Definition: PeakShape.h:152
MSSpectrum exp_
Needed for initialization of endpoint iterators.
Definition: PeakShape.h:156
double area
Area of the peak shape.
Definition: PeakShape.h:126
bool left_iterator_set_
flag if left endpoint iterator differs from default value
Definition: PeakShape.h:158
bool operator!=(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:824
bool operator()(const PeakShape &a, const PeakShape &b)
Definition: PeakShape.h:144
double r_value
Correlation coefficient.
Definition: PeakShape.h:131
double right_width
Right width parameter.
Definition: PeakShape.h:124
Definition: PeakShape.h:71
double mz_position
Centroid position.
Definition: PeakShape.h:120
double signal_to_noise
The signal to noise ratio at the mz_position.
Definition: PeakShape.h:133

OpenMS / TOPP release 2.3.0 Documentation generated on Tue Jan 9 2018 18:22:03 using doxygen 1.8.13