| OpenMS 2.5.0

CalibrationData.h
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2 // OpenMS -- Open-Source Mass Spectrometry
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30 // --------------------------------------------------------------------------
31 // $Maintainer: Chris Bielow $
32 // $Authors: Chris Bielow $
33 // --------------------------------------------------------------------------
34
35
36 #pragma once
37
38 #include <OpenMS/KERNEL/MSSpectrum.h>
39 #include <OpenMS/KERNEL/RichPeak2D.h>
40
41 #include <vector>
42 #include <set>
43
44 namespace OpenMS
45 {
46
64 class OPENMS_DLLAPI CalibrationData
65 {
66 public:
67
68 typedef RichPeak2D CalDataType;
69 typedef std::vector<CalDataType>::const_iterator const_iterator;
70 typedef std::vector<CalDataType>::value_type value_type;
71
75 CalibrationData();
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
OpenMS::CalibrationData::const_iterator
std::vector< CalDataType >::const_iterator const_iterator
Definition: CalibrationData.h:69
OpenMS::CalibrationData::value_type
std::vector< CalDataType >::value_type value_type
Definition: CalibrationData.h:70
OpenMS::RichPeak2D
A 2-dimensional raw data point or peak with meta information.
Definition: RichPeak2D.h:52
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
RichPeak2D.h
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::Math::median
static double median(IteratorType begin, IteratorType end, bool sorted=false)
Calculates the median of a range of values.
Definition: StatisticFunctions.h:151
OpenMS::CalibrationData::CalDataType
RichPeak2D CalDataType
Definition: CalibrationData.h:68
OpenMS::CalibrationData
A helper class, holding all calibration points.
Definition: CalibrationData.h:64
MSSpectrum.h
OpenMS::CalibrationData::groups_
std::set< int > groups_
peak groups present in this data
Definition: CalibrationData.h:205
double
float
OpenMS::StringList
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
OpenMS::CalibrationData::data_
std::vector< RichPeak2D > data_
calibration points
Definition: CalibrationData.h:203
OpenMS::Size
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127