ExitCodes main_(int, const char **)
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
in = getStringOption_("in");
out = getStringOption_("out");
String process_option = getStringOption_("processOption");
Param filter_param = getParam_().copy("algorithm:", true);
writeDebug_("Parameters passed to filter", filter_param, 3);
SavitzkyGolayFilter sgolay;
sgolay.setLogType(log_type_);
sgolay.setParameters(filter_param);
if (process_option == "lowmemory")
{
return doLowMemAlgorithm(sgolay);
}
//-------------------------------------------------------------
// loading input
//-------------------------------------------------------------
MzMLFile mz_data_file;
mz_data_file.setLogType(log_type_);
PeakMap exp;
mz_data_file.load(in, exp);
if (exp.empty() && exp.getChromatograms().size() == 0)
{
LOG_WARN << "The given file does not contain any conventional peak data, but might"
" contain chromatograms. This tool currently cannot handle them, sorry.";
return INCOMPATIBLE_INPUT_DATA;
}
//check for peak type (profile data required)
if (!exp.empty() && PeakTypeEstimator().estimateType(exp[0].begin(), exp[0].end()) == SpectrumSettings::PEAKS)
{
writeLog_("Warning: OpenMS peak type estimation indicates that this is not profile data!");
}
//check if spectra are sorted
for (Size i = 0; i < exp.size(); ++i)
{
if (!exp[i].isSorted())
{
writeLog_("Error: Not all spectra are sorted according to peak m/z positions. Use FileFilter to sort the input!");
return INCOMPATIBLE_INPUT_DATA;
}
}
//check if chromatograms are sorted
for (Size i = 0; i < exp.getChromatograms().size(); ++i)
{
if (!exp.getChromatogram(i).isSorted())
{
writeLog_("Error: Not all chromatograms are sorted according to peak m/z positions. Use FileFilter to sort the input!");
return INCOMPATIBLE_INPUT_DATA;
}
}
//-------------------------------------------------------------
// calculations
//-------------------------------------------------------------
sgolay.filterExperiment(exp);
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
//annotate output with data processing info
addDataProcessing_(exp, getProcessingInfo_(DataProcessing::SMOOTHING));
mz_data_file.store(out, exp);
return EXECUTION_OK;
}
chrom2.setChromatogramType(ChromatogramSettings::SELECTED_REACTION_MONITORING_CHROMATOGRAM);
ChromatogramPeak peak1, peak2, peak3;
peak1.setRT(0.1);
peak2.setRT(0.2);
peak3.setRT(0.3);
chrom1.push_back(peak1);
chrom1.push_back(peak2);
chrom2.push_back(peak2);
chrom2.push_back(peak2);
exp.addChromatogram(chrom1);
exp.addChromatogram(chrom2);
TEST_EQUAL(exp.size(), 0)
TEST_EQUAL(exp.getChromatograms().size(), 2)
ChromatogramTools().convertChromatogramsToSpectra(exp);
TEST_EQUAL(exp.size(), 4)
TEST_EQUAL(exp.getChromatograms().size(), 0)
TEST_REAL_SIMILAR(exp[0][0].getMZ(), 200.1)
TEST_EQUAL(exp[0].getPrecursors().size(), 1)
TEST_REAL_SIMILAR(exp[0].getPrecursors().begin()->getMZ(), 100.1)
}
END_SECTION
START_SECTION(template <typename ExperimentType> void convertSpectraToChromatograms(ExperimentType& exp, bool remove_spectra = false))
{
PeakSpectrum spec1, spec2, spec3, spec4, spec5;
void FeatureFinder::run(const String& algorithm_name, PeakMap& input_map, FeatureMap& features, const Param& param, const FeatureMap& seeds)
{
// Nothing to do if there is no data
if ((algorithm_name != "mrm" && input_map.empty()) || (algorithm_name == "mrm" && input_map.getChromatograms().empty()))
{
features.clear(true);
return;
}
// check input
{
// We need updated ranges => check number of peaks
if (algorithm_name != "mrm" && input_map.getSize() == 0)
{
throw Exception::IllegalArgument(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, "FeatureFinder needs updated ranges on input map. Aborting.");
}
// We need MS1 data only => check levels
if (algorithm_name != "mrm" && (input_map.getMSLevels().size() != 1 || input_map.getMSLevels()[0] != 1))
{
throw Exception::IllegalArgument(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, "FeatureFinder can only operate on MS level 1 data. Please do not use MS/MS data. Aborting.");
}
//Check if the peaks are sorted according to m/z
if (!input_map.isSorted(true))
{
LOG_WARN << "Input map is not sorted by RT and m/z! This is done now, before applying the algorithm!" << std::endl;
input_map.sortSpectra(true);
input_map.sortChromatograms(true);
}
for (Size s = 0; s < input_map.size(); ++s)
{
if (input_map[s].empty())
continue;
if (input_map[s][0].getMZ() < 0)
{
throw Exception::IllegalArgument(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, "FeatureFinder can only operate on spectra that contain peaks with positive m/z values. Filter the data accordingly beforehand! Aborting.");
}
}
}
// initialize
if (algorithm_name != "mrm" && algorithm_name != "centroided")
{
// Resize peak flag vector
flags_.resize(input_map.size());
for (Size i = 0; i < input_map.size(); ++i)
{
flags_[i].assign(input_map[i].size(), UNUSED);
}
}
// do the work
if (algorithm_name != "none")
{
FeatureFinderAlgorithm* algorithm = Factory<FeatureFinderAlgorithm>::create(algorithm_name);
algorithm->setParameters(param);
algorithm->setData(input_map, features, *this);
algorithm->setSeeds(seeds);
algorithm->run();
delete(algorithm);
}
if (algorithm_name != "mrm") // mrm works on chromatograms; the next section is only for conventional data
{
//report RT apex spectrum index and native ID for each feature
for (Size i = 0; i < features.size(); ++i)
{
//index
Size spectrum_index = input_map.RTBegin(features[i].getRT()) - input_map.begin();
features[i].setMetaValue("spectrum_index", spectrum_index);
//native id
if (spectrum_index < input_map.size())
{
String native_id = input_map[spectrum_index].getNativeID();
features[i].setMetaValue("spectrum_native_id", native_id);
}
else
{
/// @todo that happens sometimes using IsotopeWaveletFeatureFinder (Rene, Marc, Andreas, Clemens)
std::cerr << "FeatureFinderAlgorithm_impl, line=" << __LINE__ << "; FixMe this cannot be, but happens" << std::endl;
}
}
}
}
/**
* @brief Applies the peak-picking algorithm to a map (MSExperiment). This
* method picks peaks for each scan in the map consecutively. The resulting
* picked peaks are written to the output map.
*
* @param input input map in profile mode
* @param output output map with picked peaks
* @param boundaries_spec boundaries of the picked peaks in spectra
* @param boundaries_chrom boundaries of the picked peaks in chromatograms
* @param check_spectrum_type if set, checks spectrum type and throws an exception if a centroided spectrum is passed
*/
void PeakPickerHiRes::pickExperiment(const PeakMap& input, PeakMap& output,
std::vector<std::vector<PeakBoundary> >& boundaries_spec,
std::vector<std::vector<PeakBoundary> >& boundaries_chrom,
const bool check_spectrum_type) const
{
// make sure that output is clear
output.clear(true);
// copy experimental settings
static_cast<ExperimentalSettings &>(output) = input;
// resize output with respect to input
output.resize(input.size());
Size progress = 0;
startProgress(0, input.size() + input.getChromatograms().size(), "picking peaks");
if (input.getNrSpectra() > 0)
{
for (Size scan_idx = 0; scan_idx != input.size(); ++scan_idx)
{
if (ms_levels_.empty()) // auto mode
{
SpectrumSettings::SpectrumType spectrum_type = input[scan_idx].getType();
if (spectrum_type == SpectrumSettings::CENTROID)
{
output[scan_idx] = input[scan_idx];
}
else
{
std::vector<PeakBoundary> boundaries_s; // peak boundaries of a single spectrum
pick(input[scan_idx], output[scan_idx], boundaries_s);
boundaries_spec.push_back(boundaries_s);
}
}
else if (!ListUtils::contains(ms_levels_, input[scan_idx].getMSLevel())) // manual mode
{
output[scan_idx] = input[scan_idx];
}
else
{
std::vector<PeakBoundary> boundaries_s; // peak boundaries of a single spectrum
// determine type of spectral data (profile or centroided)
SpectrumSettings::SpectrumType spectrum_type = input[scan_idx].getType();
if (spectrum_type == SpectrumSettings::CENTROID && check_spectrum_type)
{
throw OpenMS::Exception::IllegalArgument(__FILE__, __LINE__, __FUNCTION__, "Error: Centroided data provided but profile spectra expected.");
}
pick(input[scan_idx], output[scan_idx], boundaries_s);
boundaries_spec.push_back(boundaries_s);
}
setProgress(++progress);
}
}
for (Size i = 0; i < input.getChromatograms().size(); ++i)
{
MSChromatogram chromatogram;
std::vector<PeakBoundary> boundaries_c; // peak boundaries of a single chromatogram
pick(input.getChromatograms()[i], chromatogram, boundaries_c);
output.addChromatogram(chromatogram);
boundaries_chrom.push_back(boundaries_c);
setProgress(++progress);
}
endProgress();
return;
}