ExitCodes main_(int, const char**)
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
//file list
StringList file_list = getStringList_("in");
//file type
FileHandler fh;
FileTypes::Type force_type;
if (getStringOption_("in_type").size() > 0)
{
force_type = FileTypes::nameToType(getStringOption_("in_type"));
}
else
{
force_type = fh.getType(file_list[0]);
}
//output file names and types
String out_file = getStringOption_("out");
//-------------------------------------------------------------
// calculations
//-------------------------------------------------------------
bool annotate_file_origin = getFlag_("annotate_file_origin");
if (force_type == FileTypes::FEATUREXML)
{
FeatureMap<> out;
for (Size i = 0; i < file_list.size(); ++i)
{
FeatureMap<> map;
FeatureXMLFile fh;
fh.load(file_list[i], map);
if (annotate_file_origin)
{
for (FeatureMap<>::iterator it = map.begin(); it != map.end(); ++it)
{
it->setMetaValue("file_origin", DataValue(file_list[i]));
}
}
out += map;
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
//annotate output with data processing info
addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));
FeatureXMLFile f;
f.store(out_file, out);
}
else if (force_type == FileTypes::CONSENSUSXML)
{
ConsensusMap out;
ConsensusXMLFile fh;
fh.load(file_list[0], out);
//skip first file
for (Size i = 1; i < file_list.size(); ++i)
{
ConsensusMap map;
ConsensusXMLFile fh;
fh.load(file_list[i], map);
if (annotate_file_origin)
{
for (ConsensusMap::iterator it = map.begin(); it != map.end(); ++it)
{
it->setMetaValue("file_origin", DataValue(file_list[i]));
}
}
out += map;
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
//annotate output with data processing info
addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));
ConsensusXMLFile f;
f.store(out_file, out);
}
else if (force_type == FileTypes::TRAML)
{
TargetedExperiment out;
for (Size i = 0; i < file_list.size(); ++i)
{
TargetedExperiment map;
TraMLFile fh;
fh.load(file_list[i], map);
out += map;
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
//annotate output with data processing info
Software software;
software.setName("FileMerger");
software.setVersion(VersionInfo::getVersion());
out.addSoftware(software);
TraMLFile f;
f.store(out_file, out);
}
else
{
// we might want to combine different types, thus we only
// query in_type (which applies to all files)
// and not the suffix or content of a single file
force_type = FileTypes::nameToType(getStringOption_("in_type"));
//rt
bool rt_auto_number = getFlag_("raw:rt_auto");
bool rt_filename = getFlag_("raw:rt_filename");
bool rt_custom = false;
DoubleList custom_rts = getDoubleList_("raw:rt_custom");
if (custom_rts.size() != 0)
{
rt_custom = true;
if (custom_rts.size() != file_list.size())
{
writeLog_("Custom retention time list must have as many elements as there are input files!");
printUsage_();
return ILLEGAL_PARAMETERS;
}
}
//ms level
bool user_ms_level = getFlag_("raw:user_ms_level");
MSExperiment<> out;
out.reserve(file_list.size());
UInt rt_auto = 0;
UInt native_id = 0;
std::vector<MSChromatogram<ChromatogramPeak> > all_chromatograms;
for (Size i = 0; i < file_list.size(); ++i)
{
String filename = file_list[i];
//load file
MSExperiment<> in;
fh.loadExperiment(filename, in, force_type, log_type_);
if (in.empty() && in.getChromatograms().empty())
{
writeLog_(String("Warning: Empty file '") + filename + "'!");
continue;
}
out.reserve(out.size() + in.size());
//warn if custom RT and more than one scan in input file
if (rt_custom && in.size() > 1)
{
writeLog_(String("Warning: More than one scan in file '") + filename + "'! All scans will have the same retention time!");
}
for (MSExperiment<>::const_iterator it2 = in.begin(); it2 != in.end(); ++it2)
{
//handle rt
Real rt_final = it2->getRT();
if (rt_auto_number)
{
rt_final = ++rt_auto;
}
else if (rt_custom)
{
rt_final = custom_rts[i];
}
else if (rt_filename)
{
if (!filename.hasSubstring("rt"))
{
writeLog_(String("Warning: cannot guess retention time from filename as it does not contain 'rt'"));
}
for (Size i = 0; i < filename.size(); ++i)
{
if (filename[i] == 'r' && ++i != filename.size() && filename[i] == 't' && ++i != filename.size() && isdigit(filename[i]))
{
String rt;
while (i != filename.size() && (filename[i] == '.' || isdigit(filename[i])))
{
rt += filename[i++];
}
if (rt.size() > 0)
{
// remove dot from rt3892.98.dta
// ^
if (rt[rt.size() - 1] == '.')
{
// remove last character
rt.erase(rt.end() - 1);
}
}
try
{
float tmp = rt.toFloat();
rt_final = tmp;
}
catch (Exception::ConversionError)
{
writeLog_(String("Warning: cannot convert the found retention time in a value '" + rt + "'."));
}
}
}
}
// none of the rt methods were successful
if (rt_final == -1)
{
writeLog_(String("Warning: No valid retention time for output scan '") + rt_auto + "' from file '" + filename + "'");
}
out.addSpectrum(*it2);
out.getSpectra().back().setRT(rt_final);
out.getSpectra().back().setNativeID(native_id);
if (user_ms_level)
{
out.getSpectra().back().setMSLevel((int)getIntOption_("raw:ms_level"));
}
++native_id;
}
// if we had only one spectrum, we can annotate it directly, for more spectra, we just name the source file leaving the spectra unannotated (to avoid a long and redundant list of sourceFiles)
if (in.size() == 1)
{
out.getSpectra().back().setSourceFile(in.getSourceFiles()[0]);
in.getSourceFiles().clear(); // delete source file annotated from source file (its in the spectrum anyways)
}
// copy experimental settings from first file
if (i == 0)
{
out.ExperimentalSettings::operator=(in);
}
else // otherwise append
{
out.getSourceFiles().insert(out.getSourceFiles().end(), in.getSourceFiles().begin(), in.getSourceFiles().end()); // could be emtpty if spectrum was annotated above, but that's ok then
}
// also add the chromatograms
for (std::vector<MSChromatogram<ChromatogramPeak> >::const_iterator it2 = in.getChromatograms().begin(); it2 != in.getChromatograms().end(); ++it2)
{
all_chromatograms.push_back(*it2);
}
}
// set the chromatograms
out.setChromatograms(all_chromatograms);
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
//annotate output with data processing info
addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));
MzMLFile f;
f.setLogType(log_type_);
f.store(out_file, out);
}
return EXECUTION_OK;
}
void IsobaricChannelExtractor::extractChannels(const MSExperiment<Peak1D>& ms_exp_data, ConsensusMap& consensus_map)
{
if (ms_exp_data.empty())
{
LOG_WARN << "The given file does not contain any conventional peak data, but might"
" contain chromatograms. This tool currently cannot handle them, sorry.\n";
throw Exception::MissingInformation(__FILE__, __LINE__, __PRETTY_FUNCTION__, "Experiment has no scans!");
}
// clear the output map
consensus_map.clear(false);
consensus_map.setExperimentType("labeled_MS2");
// create predicate for spectrum checking
LOG_INFO << "Selecting scans with activation mode: " << (selected_activation_ == "" ? "any" : selected_activation_) << "\n";
HasActivationMethod<MSExperiment<Peak1D>::SpectrumType> activation_predicate(StringList::create(selected_activation_));
// now we have picked data
// --> assign peaks to channels
UInt64 element_index(0);
// remember the current precusor spectrum
MSExperiment<Peak1D>::ConstIterator prec_spec = ms_exp_data.end();
for (MSExperiment<Peak1D>::ConstIterator it = ms_exp_data.begin(); it != ms_exp_data.end(); ++it)
{
// remember the last MS1 spectra as we assume it to be the precursor spectrum
if (it->getMSLevel() == 1) prec_spec = it;
if (selected_activation_ == "" || activation_predicate(*it))
{
// check if precursor is available
if (it->getPrecursors().empty())
{
throw Exception::MissingInformation(__FILE__, __LINE__, __PRETTY_FUNCTION__, String("No precursor information given for scan native ID ") + it->getNativeID() + " with RT " + String(it->getRT()));
}
// check precursor constraints
if (!isValidPrecursor_(it->getPrecursors()[0]))
{
LOG_DEBUG << "Skip spectrum " << it->getNativeID() << ": Precursor doesn't fulfill all constraints." << std::endl;
continue;
}
// check precursor purity if we have a valid precursor ..
if (prec_spec != ms_exp_data.end())
{
const DoubleReal purity = computePrecursorPurity_(it, prec_spec);
if (purity < min_precursor_purity_)
{
LOG_DEBUG << "Skip spectrum " << it->getNativeID() << ": Precursor purity is below the threshold. [purity = " << purity << "]" << std::endl;
continue;
}
}
else
{
LOG_INFO << "No precursor available for spectrum: " << it->getNativeID() << std::endl;
}
if (!(prec_spec == ms_exp_data.end()) && computePrecursorPurity_(it, prec_spec) < min_precursor_purity_)
{
LOG_DEBUG << "Skip spectrum " << it->getNativeID() << ": Precursor purity is below the threshold." << std::endl;
continue;
}
// store RT&MZ of parent ion as centroid of ConsensusFeature
ConsensusFeature cf;
cf.setUniqueId();
cf.setRT(it->getRT());
cf.setMZ(it->getPrecursors()[0].getMZ());
Peak2D channel_value;
channel_value.setRT(it->getRT());
// for each each channel
UInt64 map_index = 0;
Peak2D::IntensityType overall_intensity = 0;
for (IsobaricQuantitationMethod::IsobaricChannelList::const_iterator cl_it = quant_method_->getChannelInformation().begin();
cl_it != quant_method_->getChannelInformation().end();
++cl_it)
{
// set mz-position of channel
channel_value.setMZ(cl_it->center);
// reset intensity
channel_value.setIntensity(0);
// as every evaluation requires time, we cache the MZEnd iterator
const MSExperiment<Peak1D>::SpectrumType::ConstIterator mz_end = it->MZEnd(cl_it->center + reporter_mass_shift_);
// add up all signals
for (MSExperiment<Peak1D>::SpectrumType::ConstIterator mz_it = it->MZBegin(cl_it->center - reporter_mass_shift_);
mz_it != mz_end;
++mz_it)
{
channel_value.setIntensity(channel_value.getIntensity() + mz_it->getIntensity());
}
// discard contribution of this channel as it is below the required intensity threshold
if (channel_value.getIntensity() < min_reporter_intensity_)
{
channel_value.setIntensity(0);
}
overall_intensity += channel_value.getIntensity();
// add channel to ConsensusFeature
cf.insert(map_index++, channel_value, element_index);
} // ! channel_iterator
// check if we keep this feature or if it contains low-intensity quantifications
if (remove_low_intensity_quantifications_ && hasLowIntensityReporter_(cf))
{
continue;
}
// check featureHandles are not empty
if (overall_intensity == 0)
{
cf.setMetaValue("all_empty", String("true"));
}
cf.setIntensity(overall_intensity);
consensus_map.push_back(cf);
// the tandem-scan in the order they appear in the experiment
++element_index;
}
} // ! Experiment iterator
/// add meta information to the map
registerChannelsInOutputMap_(consensus_map);
}
/// @brief extracts the iTRAQ channels from the MS data and stores intensity values in a consensus map
///
/// @param ms_exp_data Raw data to read
/// @param consensus_map Output each MS² scan as a consensus feature
/// @throws Exception::MissingInformation if no scans present or MS² scan has no precursor
void ItraqChannelExtractor::run(const MSExperiment<Peak1D>& ms_exp_data, ConsensusMap& consensus_map)
{
if (ms_exp_data.empty())
{
LOG_WARN << "The given file does not contain any conventional peak data, but might"
" contain chromatograms. This tool currently cannot handle them, sorry.";
throw Exception::MissingInformation(__FILE__, __LINE__, __PRETTY_FUNCTION__, "Experiment has no scans!");
}
MSExperiment<> ms_exp_MS2;
String mode = (String) param_.getValue("select_activation");
std::cout << "Selecting scans with activation mode: " << (mode == "" ? "any" : mode) << "\n";
HasActivationMethod<MSExperiment<Peak1D>::SpectrumType> activation_predicate(ListUtils::create<String>(mode));
for (size_t idx = 0; idx < ms_exp_data.size(); ++idx)
{
if (ms_exp_data[idx].getMSLevel() == 2)
{
if (mode == "" || activation_predicate(ms_exp_data[idx]))
{
// copy only MS² scans
ms_exp_MS2.addSpectrum(ms_exp_data[idx]);
}
else
{
//std::cout << "deleting spectrum # " << idx << " with RT: " << ms_exp_data[idx].getRT() << "\n";
}
}
}
#ifdef ITRAQ_DEBUG
std::cout << "we have " << ms_exp_MS2.size() << " scans left of level " << ms_exp_MS2[0].getMSLevel() << std::endl;
std::cout << "run: channel_map_ has " << channel_map_.size() << " entries!" << std::endl;
#endif
consensus_map.clear(false);
// set <mapList> header
Int index_cnt = 0;
for (ChannelMapType::const_iterator cm_it = channel_map_.begin(); cm_it != channel_map_.end(); ++cm_it)
{
// structure of Map cm_it
// first == channel-name as Int e.g. 114
// second == ChannelInfo struct
ConsensusMap::FileDescription channel_as_map;
// label is the channel + description provided in the Params
if (itraq_type_ != TMT_SIXPLEX)
channel_as_map.label = "iTRAQ_" + String(cm_it->second.name) + "_" + String(cm_it->second.description);
else
channel_as_map.label = "TMT_" + String(cm_it->second.name) + "_" + String(cm_it->second.description);
channel_as_map.size = ms_exp_MS2.size();
//TODO what about .filename? leave empty?
// add some more MetaInfo
channel_as_map.setMetaValue("channel_name", cm_it->second.name);
channel_as_map.setMetaValue("channel_id", cm_it->second.id);
channel_as_map.setMetaValue("channel_description", cm_it->second.description);
channel_as_map.setMetaValue("channel_center", cm_it->second.center);
channel_as_map.setMetaValue("channel_active", String(cm_it->second.active ? "true" : "false"));
consensus_map.getFileDescriptions()[index_cnt++] = channel_as_map;
}
// create consensusElements
Peak2D::CoordinateType allowed_deviation = (Peak2D::CoordinateType) param_.getValue("reporter_mass_shift");
// now we have picked data
// --> assign peaks to channels
UInt element_index(0);
for (MSExperiment<>::ConstIterator it = ms_exp_MS2.begin(); it != ms_exp_MS2.end(); ++it)
{
// store RT&MZ of parent ion as centroid of ConsensusFeature
ConsensusFeature cf;
cf.setUniqueId();
cf.setRT(it->getRT());
if (it->getPrecursors().size() >= 1)
{
cf.setMZ(it->getPrecursors()[0].getMZ());
}
else
{
throw Exception::MissingInformation(__FILE__, __LINE__, __PRETTY_FUNCTION__, String("No precursor information given for scan native ID ") + String(it->getNativeID()) + " with RT " + String(it->getRT()));
}
Peak2D channel_value;
channel_value.setRT(it->getRT());
// for each each channel
Int index = 0;
Peak2D::IntensityType overall_intensity = 0;
for (ChannelMapType::const_iterator cm_it = channel_map_.begin(); cm_it != channel_map_.end(); ++cm_it)
{
// set mz-position of channel
channel_value.setMZ(cm_it->second.center);
// reset intensity
channel_value.setIntensity(0);
//add up all signals
for (MSExperiment<>::SpectrumType::ConstIterator mz_it =
it->MZBegin(cm_it->second.center - allowed_deviation)
; mz_it != it->MZEnd(cm_it->second.center + allowed_deviation)
; ++mz_it
)
{
channel_value.setIntensity(channel_value.getIntensity() + mz_it->getIntensity());
}
overall_intensity += channel_value.getIntensity();
// add channel to ConsensusFeature
cf.insert(index++, channel_value, element_index);
} // ! channel_iterator
// check featureHandles are not empty
if (overall_intensity == 0)
{
cf.setMetaValue("all_empty", String("true"));
}
cf.setIntensity(overall_intensity);
consensus_map.push_back(cf);
// the tandem-scan in the order they appear in the experiment
++element_index;
} // ! Experiment iterator
#ifdef ITRAQ_DEBUG
std::cout << "processed " << element_index << " scans" << std::endl;
#endif
consensus_map.setExperimentType("itraq");
return;
}
ExitCodes main_(int, const char**)
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
// file list
StringList file_list = getStringList_("in");
// file type
FileHandler file_handler;
FileTypes::Type force_type;
if (getStringOption_("in_type").size() > 0)
{
force_type = FileTypes::nameToType(getStringOption_("in_type"));
}
else
{
force_type = file_handler.getType(file_list[0]);
}
// output file names and types
String out_file = getStringOption_("out");
bool annotate_file_origin = getFlag_("annotate_file_origin");
rt_gap_ = getDoubleOption_("rt_concat:gap");
vector<String> trafo_out = getStringList_("rt_concat:trafo_out");
if (trafo_out.empty())
{
// resize now so we don't have to worry about indexing out of bounds:
trafo_out.resize(file_list.size());
}
else if (trafo_out.size() != file_list.size())
{
writeLog_("Error: Number of transformation output files must equal the number of input files (parameters 'rt_concat:trafo_out'/'in')!");
return ILLEGAL_PARAMETERS;
}
//-------------------------------------------------------------
// calculations
//-------------------------------------------------------------
if (force_type == FileTypes::FEATUREXML)
{
FeatureMap out;
FeatureXMLFile fh;
for (Size i = 0; i < file_list.size(); ++i)
{
FeatureMap map;
fh.load(file_list[i], map);
if (annotate_file_origin)
{
for (FeatureMap::iterator it = map.begin(); it != map.end(); ++it)
{
it->setMetaValue("file_origin", DataValue(file_list[i]));
}
}
if (rt_gap_ > 0.0) // concatenate in RT
{
adjustRetentionTimes_(map, trafo_out[i], i == 0);
}
out += map;
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
// annotate output with data processing info
addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));
fh.store(out_file, out);
}
else if (force_type == FileTypes::CONSENSUSXML)
{
ConsensusMap out;
ConsensusXMLFile fh;
fh.load(file_list[0], out);
// skip first file
for (Size i = 1; i < file_list.size(); ++i)
{
ConsensusMap map;
fh.load(file_list[i], map);
if (annotate_file_origin)
{
for (ConsensusMap::iterator it = map.begin(); it != map.end(); ++it)
{
it->setMetaValue("file_origin", DataValue(file_list[i]));
}
}
if (rt_gap_ > 0.0) // concatenate in RT
{
adjustRetentionTimes_(map, trafo_out[i], i == 0);
}
out += map;
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
// annotate output with data processing info
addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));
fh.store(out_file, out);
}
else if (force_type == FileTypes::TRAML)
{
TargetedExperiment out;
TraMLFile fh;
for (Size i = 0; i < file_list.size(); ++i)
{
TargetedExperiment map;
fh.load(file_list[i], map);
out += map;
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
// annotate output with data processing info
Software software;
software.setName("FileMerger");
software.setVersion(VersionInfo::getVersion());
out.addSoftware(software);
fh.store(out_file, out);
}
else // raw data input (e.g. mzML)
{
// RT
bool rt_auto_number = getFlag_("raw:rt_auto");
bool rt_filename = getFlag_("raw:rt_filename");
bool rt_custom = false;
DoubleList custom_rts = getDoubleList_("raw:rt_custom");
if (!custom_rts.empty())
{
rt_custom = true;
if (custom_rts.size() != file_list.size())
{
writeLog_("Custom retention time list (parameter 'raw:rt_custom') must have as many elements as there are input files (parameter 'in')!");
return ILLEGAL_PARAMETERS;
}
}
// MS level
Int ms_level = getIntOption_("raw:ms_level");
MSExperiment<> out;
UInt rt_auto = 0;
UInt native_id = 0;
for (Size i = 0; i < file_list.size(); ++i)
{
String filename = file_list[i];
// load file
force_type = file_handler.getType(file_list[i]);
MSExperiment<> in;
file_handler.loadExperiment(filename, in, force_type, log_type_);
if (in.empty() && in.getChromatograms().empty())
{
writeLog_(String("Warning: Empty file '") + filename + "'!");
continue;
}
out.reserve(out.size() + in.size());
// warn if custom RT and more than one scan in input file
if (rt_custom && in.size() > 1)
{
writeLog_(String("Warning: More than one scan in file '") + filename + "'! All scans will have the same retention time!");
}
// handle special raw data options:
for (MSExperiment<>::iterator spec_it = in.begin();
spec_it != in.end(); ++spec_it)
{
float rt_final = spec_it->getRT();
if (rt_auto_number)
{
rt_final = ++rt_auto;
}
else if (rt_custom)
{
rt_final = custom_rts[i];
}
else if (rt_filename)
{
static const boost::regex re("rt(\\d+(\\.\\d+)?)");
boost::smatch match;
bool found = boost::regex_search(filename, match, re);
if (found)
{
rt_final = String(match[1]).toFloat();
}
else
{
writeLog_("Warning: could not extract retention time from filename '" + filename + "'");
}
}
// none of the rt methods were successful
if (rt_final < 0)
{
writeLog_(String("Warning: No valid retention time for output scan '") + rt_auto + "' from file '" + filename + "'");
}
spec_it->setRT(rt_final);
spec_it->setNativeID("spectrum=" + String(native_id));
if (ms_level > 0)
{
spec_it->setMSLevel(ms_level);
}
++native_id;
}
// if we have only one spectrum, we can annotate it directly, for more spectra, we just name the source file leaving the spectra unannotated (to avoid a long and redundant list of sourceFiles)
if (in.size() == 1)
{
in[0].setSourceFile(in.getSourceFiles()[0]);
in.getSourceFiles().clear(); // delete source file annotated from source file (it's in the spectrum anyways)
}
if (rt_gap_ > 0.0) // concatenate in RT
{
adjustRetentionTimes_(in, trafo_out[i], i == 0);
}
// add spectra to output
for (MSExperiment<>::const_iterator spec_it = in.begin();
spec_it != in.end(); ++spec_it)
{
out.addSpectrum(*spec_it);
}
// also add the chromatograms
for (vector<MSChromatogram<ChromatogramPeak> >::const_iterator
chrom_it = in.getChromatograms().begin(); chrom_it !=
in.getChromatograms().end(); ++chrom_it)
{
out.addChromatogram(*chrom_it);
}
// copy experimental settings from first file
if (i == 0)
{
out.ExperimentalSettings::operator=(in);
}
else // otherwise append
{
out.getSourceFiles().insert(out.getSourceFiles().end(), in.getSourceFiles().begin(), in.getSourceFiles().end()); // could be emtpty if spectrum was annotated above, but that's ok then
}
}
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
// annotate output with data processing info
addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));
MzMLFile f;
f.setLogType(log_type_);
f.store(out_file, out);
}
return EXECUTION_OK;
}
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_);
MSExperiment<Peak1D> 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;
}
ExitCodes main_(int, const char **)
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
String in = getStringOption_("in");
String out = getStringOption_("out");
//-------------------------------------------------------------
// loading input
//-------------------------------------------------------------
MzMLFile mzMLFile;
mzMLFile.setLogType(log_type_);
MSExperiment<Peak1D> input;
mzMLFile.getOptions().addMSLevel(1);
mzMLFile.load(in, input);
if (input.empty())
{
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 if spectra are sorted
for (Size i = 0; i < input.size(); ++i)
{
if (!input[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;
}
}
//-------------------------------------------------------------
// pick
//-------------------------------------------------------------
FeatureMap<> output;
FeatureFinder ff;
Param param = getParam_().copy("algorithm:", true);
FFSH ffsh;
ffsh.setParameters(param);
ffsh.setData(input, output, ff);
ffsh.run();
//-------------------------------------------------------------
// writing output
//-------------------------------------------------------------
//annotate output with data processing info
addDataProcessing_(output, getProcessingInfo_(DataProcessing::PEAK_PICKING));
addDataProcessing_(output, getProcessingInfo_(DataProcessing::QUANTITATION));
output.ensureUniqueId();
for (Size i = 0; i < output.size(); i++)
{
output[i].ensureUniqueId();
}
FeatureXMLFile().store(out, output);
return EXECUTION_OK;
}