void MapAlignmentTransformer::transformSinglePeakMap(MSExperiment<> & msexp,
const TransformationDescription & trafo)
{
msexp.clearRanges();
// Transform spectra
for (MSExperiment<>::iterator mse_iter = msexp.begin(); mse_iter != msexp.end(); ++mse_iter)
{
DoubleReal rt = mse_iter->getRT();
mse_iter->setRT(trafo.apply(rt));
}
// Also transform chromatograms
DoubleReal rt;
std::vector<MSChromatogram<ChromatogramPeak> > chromatograms;
for (Size i = 0; i < msexp.getChromatograms().size(); i++)
{
MSChromatogram<ChromatogramPeak> chromatogram = msexp.getChromatograms()[i];
for (Size j = 0; j < chromatogram.size(); j++)
{
rt = chromatogram[j].getRT();
chromatogram[j].setRT(trafo.apply(rt));
}
chromatograms.push_back(chromatogram);
}
msexp.setChromatograms(chromatograms);
msexp.updateRanges();
}
void MapAlignmentTransformer::transformRetentionTimes(
MSExperiment<>& msexp, const TransformationDescription& trafo,
bool store_original_rt)
{
msexp.clearRanges();
// Transform spectra
for (MSExperiment<>::iterator mse_iter = msexp.begin();
mse_iter != msexp.end(); ++mse_iter)
{
double rt = mse_iter->getRT();
if (store_original_rt) storeOriginalRT_(*mse_iter, rt);
mse_iter->setRT(trafo.apply(rt));
}
// Also transform chromatograms
for (Size i = 0; i < msexp.getNrChromatograms(); ++i)
{
MSChromatogram<ChromatogramPeak>& chromatogram = msexp.getChromatogram(i);
vector<double> original_rts;
if (store_original_rt) original_rts.reserve(chromatogram.size());
for (Size j = 0; j < chromatogram.size(); j++)
{
double rt = chromatogram[j].getRT();
if (store_original_rt) original_rts.push_back(rt);
chromatogram[j].setRT(trafo.apply(rt));
}
if (store_original_rt && !chromatogram.metaValueExists("original_rt"))
{
chromatogram.setMetaValue("original_rt", original_rts);
}
}
msexp.updateRanges();
}