OpenMS  3.0.0
CalibrationData.h
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34 
35 
36 #pragma once
37 
40 
41 #include <vector>
42 #include <set>
43 
44 namespace OpenMS
45 {
46 
64  class OPENMS_DLLAPI CalibrationData
65  {
66  public:
67 
69  typedef std::vector<CalDataType>::const_iterator const_iterator;
70  typedef std::vector<CalDataType>::value_type value_type;
71 
76 
80  CalDataType::CoordinateType getMZ(Size i) const;
81 
85  CalDataType::CoordinateType getRT(Size i) const;
86 
90  CalDataType::CoordinateType getIntensity(Size i) const;
91 
95  const_iterator begin() const;
96 
100  const_iterator end() const;
101 
105  Size size() const;
106 
110  bool empty() const;
111 
115  void clear();
116 
120  void setUsePPM(bool usePPM);
121 
125  bool usePPM() const;
126 
137  void insertCalibrationPoint(CalDataType::CoordinateType rt, CalDataType::CoordinateType mz_obs, CalDataType::IntensityType intensity,
138  CalDataType::CoordinateType mz_ref, double weight,
139  int group = -1);
140 
144  Size getNrOfGroups() const;
145 
149  CalDataType::CoordinateType getError(Size i) const;
150 
154  CalDataType::CoordinateType getRefMZ(Size i) const;
155 
159  CalDataType::CoordinateType getWeight(Size i) const;
160 
167  int getGroup(Size i) const;
168 
172  static StringList getMetaValues();
173 
194  CalibrationData median(double rt_left, double rt_right) const;
195 
199  void sortByRT();
200 
201 
202  private:
203  std::vector<RichPeak2D> data_;
204  bool use_ppm_;
205  std::set<int> groups_;
206  };
207 
208 } // namespace OpenMS
209 
double
OpenMS::Math::median
static double median(IteratorType begin, IteratorType end, bool sorted=false)
Calculates the median of a range of values.
Definition: StatisticFunctions.h:138
OpenMS::Size
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
OpenMS::RichPeak2D
A 2-dimensional raw data point or peak with meta information.
Definition: RichPeak2D.h:52
OpenMS::CalibrationData::const_iterator
std::vector< CalDataType >::const_iterator const_iterator
Definition: CalibrationData.h:69
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::CalibrationData::data_
std::vector< RichPeak2D > data_
calibration points
Definition: CalibrationData.h:203
RichPeak2D.h
OpenMS::CalibrationData::CalDataType
RichPeak2D CalDataType
Definition: CalibrationData.h:68
OpenMS::StringList
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
float
OpenMS::CalibrationData::groups_
std::set< int > groups_
peak groups present in this data
Definition: CalibrationData.h:205
OpenMS::CalibrationData
A helper class, holding all calibration points.
Definition: CalibrationData.h:64
MSSpectrum.h
OpenMS::CalibrationData::value_type
std::vector< CalDataType >::value_type value_type
Definition: CalibrationData.h:70
OpenMS::CalibrationData::use_ppm_
bool use_ppm_
return ppm values as y-values for the model instead of absolute delta in [Th]
Definition: CalibrationData.h:204