OpenMS
PeakShape.h
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35 
36 #pragma once
37 
38 #include <cmath>
39 
40 #include <OpenMS/CONCEPT/Types.h>
42 
43 namespace OpenMS
44 {
50  class OPENMS_DLLAPI PeakShape
51  {
52  public:
68  enum Type
69  {
72  UNDEFINED
73  };
74 
76  typedef MSSpectrum::const_iterator PeakIterator;
77 
80 
82  PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, PeakIterator left_, PeakIterator right_, Type type_);
83 
85  PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, Type type_);
86 
87 
89  PeakShape(const PeakShape & rhs);
90 
92  virtual ~PeakShape();
93 
95  PeakShape & operator=(const PeakShape & rhs);
96 
97  //Equality operator
98  bool operator==(const PeakShape & rhs) const;
99  //Equality operator
100  bool operator!=(const PeakShape & rhs) const;
101 
103  double operator()(double x) const;
105  double getSymmetricMeasure() const;
107  double getFWHM() const;
109  bool iteratorsSet() const;
110 
112  void setLeftEndpoint(PeakIterator left_endpoint);
113 
115  void setRightEndpoint(PeakIterator right_endpoint);
117  double height;
119  double mz_position;
121  double left_width;
123  double right_width;
125  double area;
130  double r_value;
133 
136 
140  class OPENMS_DLLAPI PositionLess
141  {
142 public:
143  inline bool operator()(const PeakShape & a, const PeakShape & b)
144  {
145  return a.mz_position < b.mz_position;
146  }
147 
148  };
149 protected:
160  };
161 } // namespace OpenMS
162 
The representation of a 1D spectrum.
Definition: MSSpectrum.h:70
Comparison of mz_positions.
Definition: PeakShape.h:141
bool operator()(const PeakShape &a, const PeakShape &b)
Definition: PeakShape.h:143
Internal representation of a peak shape (used by the PeakPickerCWT)
Definition: PeakShape.h:51
double getSymmetricMeasure() const
Computes symmetry measure of the peak shape, which is corresponds to the ratio of the left and right ...
PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, PeakIterator left_, PeakIterator right_, Type type_)
Constructor that sets most of the members.
PeakShape(double height_, double mz_position_, double left_width_, double right_width_, double area_, Type type_)
Constructor that sets most of the members.
Type
Peak shape type (asymmetric Lorentzian or asymmetric hyperbolic secans squared).
Definition: PeakShape.h:69
@ SECH_PEAK
Definition: PeakShape.h:71
@ LORENTZ_PEAK
Definition: PeakShape.h:70
bool left_iterator_set_
flag if left endpoint iterator differs from default value
Definition: PeakShape.h:157
bool iteratorsSet() const
Check if endpoint iterators are provided.
double getFWHM() const
Estimates the full width at half maximum.
void setRightEndpoint(PeakIterator right_endpoint)
bool operator==(const PeakShape &rhs) const
double signal_to_noise
The signal to noise ratio at the mz_position.
Definition: PeakShape.h:132
double operator()(double x) const
Compute the intensity of the peaks shape at position x.
PeakShape & operator=(const PeakShape &rhs)
Assignment operator.
PeakShape(const PeakShape &rhs)
Copy constructor.
virtual ~PeakShape()
Destructor.
double height
Maximum intensity of the peak shape.
Definition: PeakShape.h:117
bool operator!=(const PeakShape &rhs) const
PeakIterator right_endpoint_
Right peak endpoint in the data.
Definition: PeakShape.h:153
MSSpectrum::const_iterator PeakIterator
Iterator to the raw data vector.
Definition: PeakShape.h:76
PeakIterator getLeftEndpoint() const
Type type
peak shape type
Definition: PeakShape.h:135
double right_width
Right width parameter.
Definition: PeakShape.h:123
MSSpectrum exp_
Needed for initialization of endpoint iterators.
Definition: PeakShape.h:155
PeakIterator left_endpoint_
Left peak endpoint in the data.
Definition: PeakShape.h:151
PeakIterator getRightEndpoint() const
void setLeftEndpoint(PeakIterator left_endpoint)
bool right_iterator_set_
flag if left endpoint iterator differs from default value
Definition: PeakShape.h:159
double r_value
Correlation coefficient.
Definition: PeakShape.h:130
double area
Area of the peak shape.
Definition: PeakShape.h:125
double left_width
Left width parameter.
Definition: PeakShape.h:121
PeakShape()
Default constructor.
double mz_position
Centroid position.
Definition: PeakShape.h:119
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48