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SplineInterpolatedPeaks.h
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30 // --------------------------------------------------------------------------
31 // $Maintainer: Lars Nilse $
32 // $Authors: Lars Nilse $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/KERNEL/StandardTypes.h>
38 #include <OpenMS/DATASTRUCTURES/DRange.h>
39 #include <OpenMS/FILTERING/DATAREDUCTION/SplinePackage.h>
40
41 #include <vector>
42 #include <algorithm>
43 #include <iostream>
44
45 namespace OpenMS
46 {
61 class OPENMS_DLLAPI SplineInterpolatedPeaks
62 {
63 public:
70 SplineInterpolatedPeaks(const std::vector<double>& pos, const std::vector<double>& intensity);
71
76 SplineInterpolatedPeaks(const MSSpectrum& raw_spectrum);
77
82 SplineInterpolatedPeaks(const MSChromatogram& raw_chromatogram);
83
87 ~SplineInterpolatedPeaks();
88
92 double getPosMin() const;
93
97 double getPosMax() const;
98
106 size_t size() const;
107
111 class OPENMS_DLLAPI Navigator
112 {
113 public:
120 Navigator(const std::vector<SplinePackage> * packages, double posMin, double posMax, double scaling);
121
125 Navigator();
126
130 ~Navigator();
131
136 double eval(double pos);
137
145 double getNextPos(double pos);
146
147 private:
148
152 const std::vector<SplinePackage> * packages_;
153
157 size_t last_package_;
158
162 double pos_min_;
163 double pos_max_;
164
174 double pos_step_width_scaling_;
175 };
176
190 SplineInterpolatedPeaks::Navigator getNavigator(double scaling = 0.7);
191
192 private:
193
195 SplineInterpolatedPeaks();
196
200 double pos_min_;
201 double pos_max_;
202
206 std::vector<SplinePackage> packages_;
207
211 void init_(const std::vector<double>& pos, const std::vector<double>& intensity);
212
213
214 };
215
216 }
217
OpenMS::SplineInterpolatedPeaks::Navigator::last_package_
size_t last_package_
index of spline package last accessed
Definition: SplineInterpolatedPeaks.h:157
OpenMS::MSChromatogram
The representation of a chromatogram.
Definition: MSChromatogram.h:54
OpenMS::SplineInterpolatedPeaks::pos_min_
double pos_min_
m/z (or RT) limits of the spectrum
Definition: SplineInterpolatedPeaks.h:200
DRange.h
OpenMS::SplineInterpolatedPeaks::pos_max_
double pos_max_
Definition: SplineInterpolatedPeaks.h:201
OpenMS::SplineInterpolatedPeaks::packages_
std::vector< SplinePackage > packages_
set of spline packages each interpolating in a certain m/z (or RT) range
Definition: SplineInterpolatedPeaks.h:206
OpenMS::SplineInterpolatedPeaks::Navigator::packages_
const std::vector< SplinePackage > * packages_
list of spline packages to be accessed
Definition: SplineInterpolatedPeaks.h:152
StandardTypes.h
OpenMS::SplineInterpolatedPeaks::Navigator
iterator class for access of spline packages
Definition: SplineInterpolatedPeaks.h:111
OpenMS::MSSpectrum
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
OpenMS::SplineInterpolatedPeaks::Navigator::pos_min_
double pos_min_
m/z (or RT) limits of the spectrum (or chromatogram)
Definition: SplineInterpolatedPeaks.h:162
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::SplineInterpolatedPeaks
Data structure for spline interpolation of MS1 spectra and chromatograms.
Definition: SplineInterpolatedPeaks.h:61
OpenMS::SplineInterpolatedPeaks::Navigator::pos_step_width_scaling_
double pos_step_width_scaling_
scaling of the step width
Definition: SplineInterpolatedPeaks.h:174
OpenMS::SplineInterpolatedPeaks::Navigator::pos_max_
double pos_max_
Definition: SplineInterpolatedPeaks.h:163
SplinePackage.h