35 #ifndef OPENMS_FILTERING_TRANSFORMERS_LINEARRESAMPLERALIGN_H
36 #define OPENMS_FILTERING_TRANSFORMERS_LINEARRESAMPLERALIGN_H
68 template <
template <
typename>
class SpecT,
typename PeakType>
69 void raster(SpecT<PeakType>& spectrum)
72 if (spectrum.empty())
return;
74 typename SpecT<PeakType>::iterator first = spectrum.begin();
75 typename SpecT<PeakType>::iterator last = spectrum.end();
77 double end_pos = (last-1)->getMZ();
78 double start_pos = first->getMZ();
79 int number_resampled_points = (int)(ceil((end_pos -start_pos) /
spacing_ + 1));
81 typename std::vector<PeakType> resampled_peak_container;
82 resampled_peak_container.resize(number_resampled_points);
85 typename std::vector<PeakType>::iterator it = resampled_peak_container.begin();
86 for (
int i=0; i < number_resampled_points; ++i)
92 raster(spectrum.begin(), spectrum.end(), resampled_peak_container.begin(), resampled_peak_container.end());
94 resampled_peak_container.swap(spectrum);
100 template <
template <
typename>
class SpecT,
typename PeakType>
101 void raster_align(SpecT<PeakType>& spectrum,
double start_pos,
double end_pos)
104 if (spectrum.empty())
return;
105 if (end_pos < start_pos)
107 SpecT<PeakType> empty;
108 empty.swap(spectrum);
112 typename SpecT<PeakType>::iterator first = spectrum.begin();
113 typename SpecT<PeakType>::iterator last = spectrum.end();
116 while (first != spectrum.end() && (first)->getMZ() < start_pos) {++first;}
117 while (last != first && (last-1)->getMZ() > end_pos) {--last;}
119 int number_resampled_points = (int)(ceil((end_pos -start_pos) /
spacing_ + 1));
121 typename std::vector<PeakType> resampled_peak_container;
122 resampled_peak_container.resize(number_resampled_points);
125 typename std::vector<PeakType>::iterator it = resampled_peak_container.begin();
126 for (
int i=0; i < number_resampled_points; ++i)
132 raster(first, last, resampled_peak_container.begin(), resampled_peak_container.end());
134 resampled_peak_container.swap(spectrum);
140 template <
typename PeakTypeIterator,
typename ConstPeakTypeIterator>
141 void raster(ConstPeakTypeIterator raw_it, ConstPeakTypeIterator raw_end, PeakTypeIterator resample_it, PeakTypeIterator resample_end)
143 PeakTypeIterator resample_start = resample_it;
146 while(raw_it != raw_end && raw_it->getMZ() < resample_it->getMZ())
148 resample_it->setIntensity( resample_it->getIntensity() + raw_it->getIntensity() );
152 while(raw_it != raw_end)
155 while(resample_it != resample_end && resample_it->getMZ() < raw_it->getMZ()) {resample_it++;}
156 if (resample_it != resample_start) {resample_it--;}
159 if ((resample_it+1) == resample_end) {
break;}
161 double dist_left = fabs(raw_it->getMZ() - resample_it->getMZ());
162 double dist_right = fabs(raw_it->getMZ() - (resample_it+1)->getMZ());
165 resample_it->setIntensity(resample_it->getIntensity() + raw_it->getIntensity() * dist_right / (dist_left+dist_right));
166 (resample_it+1)->setIntensity((resample_it+1)->getIntensity() + raw_it->getIntensity() * dist_left / (dist_left+dist_right));
172 while(raw_it != raw_end)
174 resample_it->setIntensity( resample_it->getIntensity() + raw_it->getIntensity() );
182 template <
typename PeakTypeIterator>
183 void raster_interpolate(PeakTypeIterator raw_it, PeakTypeIterator raw_end, PeakTypeIterator it, PeakTypeIterator resampled_end)
185 PeakTypeIterator raw_start = raw_it;
188 while(it != resampled_end && it->getMZ() < raw_it->getMZ()) {it++;}
190 while(it != resampled_end)
193 while(raw_it != raw_end && raw_it->getMZ() < it->getMZ() ) {raw_it++;}
194 if (raw_it != raw_start) {raw_it--;}
197 if ((raw_it+1) == raw_end) {
break;}
200 double m = ((raw_it+1)->getIntensity() - raw_it->getIntensity() ) / ((raw_it+1)->getMZ() - raw_it->getMZ() );
201 it->setIntensity( raw_it->getIntensity() + (it->getMZ() - raw_it->getMZ())*m );
void raster(SpecT< PeakType > &spectrum)
Applies the resampling algorithm to an MSSpectrum.
Definition: LinearResamplerAlign.h:69
Linear Resampling of raw data.
Definition: LinearResampler.h:61
A 2-dimensional raw data point or peak.
Definition: Peak2D.h:55
void raster_align(SpecT< PeakType > &spectrum, double start_pos, double end_pos)
Applies the resampling algorithm to an MSSpectrum but it will be aligned between start_pos and end_po...
Definition: LinearResamplerAlign.h:101
Linear Resampling of raw data with alignment.
Definition: LinearResamplerAlign.h:58
void raster(ConstPeakTypeIterator raw_it, ConstPeakTypeIterator raw_end, PeakTypeIterator resample_it, PeakTypeIterator resample_end)
Applies the resampling algorithm to an MSSpectrum.
Definition: LinearResamplerAlign.h:141
double spacing_
Spacing of the resampled data.
Definition: LinearResampler.h:162
void raster_interpolate(PeakTypeIterator raw_it, PeakTypeIterator raw_end, PeakTypeIterator it, PeakTypeIterator resampled_end)
Applies the resampling algorithm using a linear interpolation.
Definition: LinearResamplerAlign.h:183