diff --git a/AUTHORS b/AUTHORS index 86371730bca..3c0dc7d9772 100644 --- a/AUTHORS +++ b/AUTHORS @@ -73,6 +73,7 @@ the authors tag in the respective file header. - Marc Sturm - Markus Mueller - Martin Langwisch + - Manuel Zschäbitz - Mateusz Łącki - Mathias Walzer - Matthew The @@ -102,6 +103,7 @@ the authors tag in the respective file header. - Till Englert - Tom Lukas Lankenau - Tom Waschischeck + - Tristan Aretz - Uwe Schmitt - Valentin Noske - Vincent Musch diff --git a/src/openms/include/OpenMS/FILTERING/DATAREDUCTION/MassTraceDetection.h b/src/openms/include/OpenMS/FILTERING/DATAREDUCTION/MassTraceDetection.h index 65f004ac46a..a0ee7008a2e 100644 --- a/src/openms/include/OpenMS/FILTERING/DATAREDUCTION/MassTraceDetection.h +++ b/src/openms/include/OpenMS/FILTERING/DATAREDUCTION/MassTraceDetection.h @@ -29,11 +29,12 @@ // // -------------------------------------------------------------------------- // $Maintainer: Timo Sachsenberg $ -// $Authors: Erhan Kenar, Holger Franken $ +// $Authors: Erhan Kenar, Holger Franken, Tristan Aretz, Manuel Zschaebitz $ // -------------------------------------------------------------------------- #pragma once +#include #include #include #include @@ -84,7 +85,12 @@ namespace OpenMS */ /// Allows the iterative computation of the intensity-weighted mean of a mass trace's centroid m/z. - void updateIterativeWeightedMeanMZ(const double &, const double &, double &, double &, double &); + void updateIterativeWeightedMeanMZ(const double added_mz, + const double added_int, + double& centroid_mz, + double& prev_counter, + double& prev_denom + ); /** @name Main computation methods */ @@ -97,6 +103,8 @@ namespace OpenMS /** @name Private methods and members */ + + protected: void updateMembers_() override; @@ -104,20 +112,73 @@ namespace OpenMS struct Apex { - Apex(double intensity, Size scan_idx, Size peak_idx); - double intensity; - Size scan_idx; - Size peak_idx; + Apex(PeakMap& map, const Size scan_idx, const Size peak_idx); + // Default constructors + Apex() = default; + Apex(const Apex& other) = default; + Apex(Apex&& other) = default; + + // Move assignment operator + Apex& operator=(Apex&& other) = default; + + std::reference_wrapper map_; + Size scan_idx_; + Size peak_idx_; + + ///get's the corresponding values + double getMZ() const; + double getRT() const; + double getIntensity() const; }; + struct NextIndex + { + /// C'tor: init with number of threads in parallel region + NextIndex(const std::vector& data, const Size total_peak_count, const std::vector& spec_offsets, const double mass_error_ppm); + + /// Get the next free apex index which is not in the neighbourhood of a currently processing apex (in another thread) + /// (Internally adds the apex's m/z to a blacklist which prevents other threads from obtaining an apex nearby) + /// This function blocks until the next free apex is not conflicting anymore - i.e. another thread called setApexAsProcessed() + Size getNextFreeIndex(); + + /// If an apex was processed call this function to remove the apex from the blacklist and increase the current_apex_ + /// ... doesn't create a feature + void setApexAsProcessed(); + /// ... does create a feature + void setApexAsProcessed(const std::vector >& gathered_idx); + + bool isConflictingApex(const Apex a) const; + + bool isVisited(const Size scan_idx, const Size peak_idx) const; + + void setNumberOfThreads(const Size thread_num); + + + /// reference for usage + const std::vector& data_; + const std::vector& spec_offsets_; + + /// own datastructure + std::vector peak_visited_; + Size current_Apex_; + std::vector lock_list_; + double mass_error_ppm_; + }; + + /// internal check for FWHM meta data + bool checkFWHMMetaData_(const PeakMap& work_exp); + /// The internal run method - void run_(const std::vector& chrom_apices, + void run_(std::vector& chrom_apices, const Size peak_count, const PeakMap & work_exp, const std::vector& spec_offsets, std::vector & found_masstraces, const Size max_traces = 0); + // Find Offset for Peak + static double findOffset_(const double centroid_mz, const double mass_error_ppm_); + // parameter stuff double mass_error_ppm_; double mass_error_da_; @@ -133,4 +194,4 @@ namespace OpenMS bool reestimate_mt_sd_; }; -} +} \ No newline at end of file diff --git a/src/openms/include/OpenMS/KERNEL/MassTrace.h b/src/openms/include/OpenMS/KERNEL/MassTrace.h index 9110e93e277..510d6410f4d 100644 --- a/src/openms/include/OpenMS/KERNEL/MassTrace.h +++ b/src/openms/include/OpenMS/KERNEL/MassTrace.h @@ -88,6 +88,15 @@ namespace OpenMS /// Detailed constructor for vector MassTrace(const std::vector& trace_peaks); + /// Constructor for typr T with move iterator + template + MassTrace(InputIterator begin, InputIterator end) : + trace_peaks_(std::make_move_iterator(begin), std::make_move_iterator(end)), + label_(), + smoothed_intensities_() + { + } + /// Destructor ~MassTrace() = default; diff --git a/src/openms/source/FILTERING/DATAREDUCTION/MassTraceDetection.cpp b/src/openms/source/FILTERING/DATAREDUCTION/MassTraceDetection.cpp index dc841ae99f5..0d15e17ae9c 100644 --- a/src/openms/source/FILTERING/DATAREDUCTION/MassTraceDetection.cpp +++ b/src/openms/source/FILTERING/DATAREDUCTION/MassTraceDetection.cpp @@ -29,14 +29,20 @@ // // -------------------------------------------------------------------------- // $Maintainer: Timo Sachsenberg $ -// $Authors: Erhan Kenar, Holger Franken $ +// $Authors: Erhan Kenar, Holger Franken, Tristan Aretz, Manuel Zschaebitz $ // -------------------------------------------------------------------------- -#include +#ifdef _OPENMP +#include +#endif +#include +#include #include -#include +bool isInRange(int value, int lowerBound, int upperBound) { + return value >= lowerBound && value <= upperBound; +} namespace OpenMS { @@ -69,41 +75,152 @@ namespace OpenMS MassTraceDetection::~MassTraceDetection() = default; - MassTraceDetection::Apex::Apex(double intensity, Size scan_idx, Size peak_idx): - intensity(intensity), - scan_idx(scan_idx), - peak_idx(peak_idx) + MassTraceDetection::Apex::Apex(PeakMap& map, const Size scan_idx, const Size peak_idx): + map_(map), + scan_idx_(scan_idx), + peak_idx_(peak_idx) {} - void MassTraceDetection::updateIterativeWeightedMeanMZ(const double& added_mz, - const double& added_int, double& centroid_mz, double& prev_counter, + double MassTraceDetection::Apex::getMZ() const + { + return map_.get()[scan_idx_][peak_idx_].getMZ(); + } + + double MassTraceDetection::Apex::getRT() const + { + return map_.get()[scan_idx_].getRT(); + } + + double MassTraceDetection::Apex::getIntensity() const + { + return map_.get()[scan_idx_][peak_idx_].getIntensity(); + } + + MassTraceDetection::NextIndex::NextIndex(const std::vector& data, const Size total_peak_count, const std::vector& spec_offsets, const double mass_error_ppm): + data_(data), + spec_offsets_(spec_offsets), + peak_visited_(total_peak_count), + current_Apex_(0), + mass_error_ppm_(mass_error_ppm) + { + } + + void MassTraceDetection::NextIndex::setNumberOfThreads(const Size thread_num) + { + lock_list_.resize(thread_num); + } + + /// checks if for the current Apex a lock exist in the lock_list, returns a bool + bool MassTraceDetection::NextIndex::isConflictingApex(const MassTraceDetection::Apex a) const + { + for (const double & i : lock_list_) + { + if (isInRange(i, a.getMZ() - (3 * findOffset_(a.getMZ(), mass_error_ppm_)), a.getMZ() + (3 * findOffset_(a.getMZ(), mass_error_ppm_)))) + { + return true; + } + } + return false; + } + + /// checks if a peak with a certain scan and peak index was already visited, returns a bool + bool MassTraceDetection::NextIndex::isVisited(const Size scan_idx, const Size peak_idx) const + { + return peak_visited_[spec_offsets_[scan_idx] + peak_idx]; + } + + /// returns the index of the Next Free Index, ignoring peaks that might be marked visited from a thread that is currently working + Size MassTraceDetection::NextIndex::getNextFreeIndex() + { + Size result{}; + //isConflictingApex muss anders behandelt werden als isVisited + #ifdef _OPENMP + #pragma omp critical (look_for_lock) + #endif + { + while((current_Apex_ < data_.size()) && + (*this).isVisited(data_[current_Apex_].scan_idx_, data_[current_Apex_].peak_idx_)) + { + ++current_Apex_; + } + if (current_Apex_ < data_.size()) + { + while((*this).isConflictingApex(data_[current_Apex_])) + { + #ifdef _OPENMP + int threadnum = omp_get_thread_num(); + #else + int threadnum = 0; + #endif + } + #ifdef _OPENMP + int threadnum = omp_get_thread_num(); + #else + int threadnum = 0; + #endif + lock_list_[threadnum] = data_[current_Apex_].getMZ(); + } + result = current_Apex_; + ++current_Apex_; + } + return result; //return apex + } + + /// removes the lock for the Apex of the current thread + void MassTraceDetection::NextIndex::setApexAsProcessed() + { + #ifdef _OPENMP + lock_list_[omp_get_thread_num()] = 0; + #else + lock_list_[0] = 0; + #endif + } + + /// removes the lock for the Apex of the current thread and marks the gathered peaks as visited + void MassTraceDetection::NextIndex::setApexAsProcessed(const std::vector >& gathered_idx) + { + #ifdef _OPENMP + #pragma omp critical (remove_lock_from_vec_2) + #endif + { + for (Size i = 0; i < gathered_idx.size(); ++i) + { + peak_visited_[spec_offsets_[gathered_idx[i].first] + gathered_idx[i].second] = true; + } // sequence important because a lock may only be removed once found peaks have been marked as visited + (*this).setApexAsProcessed(); + } + } + + void MassTraceDetection::updateIterativeWeightedMeanMZ(const double added_mz, + const double added_int, + double& centroid_mz, + double& prev_counter, double& prev_denom) { - double new_weight(added_int); - double new_mz(added_mz); + const double nominater(1 + (added_int * added_mz) / prev_counter); + const double denominator(1 + (added_int) / prev_denom); - double counter_tmp(1 + (new_weight * new_mz) / prev_counter); - double denom_tmp(1 + (new_weight) / prev_denom); - centroid_mz *= (counter_tmp / denom_tmp); - prev_counter *= counter_tmp; - prev_denom *= denom_tmp; + centroid_mz *= (nominater / denominator); + prev_counter *= nominater; + prev_denom *= denominator; return; } + void MassTraceDetection::run(PeakMap::ConstAreaIterator& begin, PeakMap::ConstAreaIterator& end, std::vector& found_masstraces) { - PeakMap map; - MSSpectrum current_spectrum; - if (begin == end) { return; } - for (; begin != end; ++begin) + PeakMap map; + MSSpectrum current_spectrum; + + while (begin != end) { // AreaIterator points on novel spectrum? if (begin.getRT() != current_spectrum.getRT()) @@ -116,47 +233,24 @@ namespace OpenMS current_spectrum.clear(false); current_spectrum.setRT(begin.getRT()); } + current_spectrum.push_back(*begin); + ++begin; } - map.addSpectrum(current_spectrum); - - run(map, found_masstraces); - } - -// update function for FTL method - void updateMeanEstimate(const double& x_t, double& mean_t, Size t) - { - mean_t += (1.0 / ((double)t + 1.0)) * (x_t - mean_t); - } + map.addSpectrum(std::move(current_spectrum)); - void updateSDEstimate(const double& x_t, const double& mean_t, double& sd_t, Size t) - { - double i(t); - sd_t = (i / (i + 1)) * sd_t + (i / (i + 1) * (i + 1)) * (x_t - mean_t) * (x_t - mean_t); - // std::cerr << "func: " << tmp << " " << i << std::endl; + run(map, found_masstraces); } - void updateWeightedSDEstimate(const PeakType& p, const double& mean_t1, double& sd_t, double& last_weights_sum) - { - double denom = last_weights_sum * sd_t * sd_t + p.getIntensity() * (p.getMZ() - mean_t1) * (p.getMZ() - mean_t1); - double weights_sum = last_weights_sum + p.getIntensity(); - - double tmp_sd = std::sqrt(denom / weights_sum); - - if (tmp_sd > std::numeric_limits::epsilon()) - { - sd_t = tmp_sd; - } - - last_weights_sum = weights_sum; - } void updateWeightedSDEstimateRobust(const PeakType& p, const double& mean_t1, double& sd_t, double& last_weights_sum) { - double denom1 = std::log(last_weights_sum) + 2 * std::log(sd_t); - double denom2 = std::log(p.getIntensity()) + 2 * std::log(std::abs(p.getMZ() - mean_t1)); - double denom = std::sqrt(std::exp(denom1) + std::exp(denom2)); + double denom = std::sqrt + ( + std::exp(std::log(last_weights_sum) + 2 * std::log(sd_t)) + + std::exp(std::log(p.getIntensity()) + 2 * std::log(std::abs(p.getMZ() - mean_t1))) + ); double weights_sum = last_weights_sum + p.getIntensity(); double tmp_sd = denom / std::sqrt(weights_sum); @@ -164,33 +258,9 @@ namespace OpenMS { sd_t = tmp_sd; } - last_weights_sum = weights_sum; } - void computeWeightedSDEstimate(std::list tmp, const double& mean_t, double& sd_t, const double& /* lower_sd_bound */) - { - double denom(0.0), weights_sum(0.0); - - for (std::list::const_iterator l_it = tmp.begin(); l_it != tmp.end(); ++l_it) - { - denom += l_it->getIntensity() * (l_it->getMZ() - mean_t) * (l_it->getMZ() - mean_t); - weights_sum += l_it->getIntensity(); - } - - double tmp_sd = std::sqrt(denom / (weights_sum)); - - // std::cout << "tmp_sd" << tmp_sd << std::endl; - - if (tmp_sd > std::numeric_limits::epsilon()) - { - sd_t = tmp_sd; - } - - return; - } - - void MassTraceDetection::run(const PeakMap& input_exp, std::vector& found_masstraces, const Size max_traces) { // make sure the output vector is empty @@ -201,35 +271,36 @@ namespace OpenMS // - store potential apices in chrom_apices PeakMap work_exp; std::vector chrom_apices; - - Size total_peak_count(0); std::vector spec_offsets; - spec_offsets.push_back(0); + Size total_peak_count(0); Size spectra_count(0); + spec_offsets.push_back(0); + // *********************************************************** // // Step 1: Detecting potential chromatographic apices // *********************************************************** // + for (const MSSpectrum& it : input_exp) { // check if this is a MS1 survey scan - if (it.getMSLevel() != 1) + if (it.getMSLevel() != 1 || it.empty()) { continue; } std::vector indices_passing; - for (Size peak_idx = 0; peak_idx < it.size(); ++peak_idx) + + for(Size peak_idx = 0; peak_idx < it.size(); ++peak_idx) { - double tmp_peak_int((it)[peak_idx].getIntensity()); - if (tmp_peak_int > noise_threshold_int_) + if (it[peak_idx].getIntensity() > noise_threshold_int_) { // Assume that noise_threshold_int_ contains the noise level of the // data and we want to be chrom_peak_snr times above the noise level // --> add this peak as possible chromatographic apex - if (tmp_peak_int > chrom_peak_snr_ * noise_threshold_int_) + if (it[peak_idx].getIntensity() > chrom_peak_snr_ * noise_threshold_int_) { - chrom_apices.emplace_back(tmp_peak_int, spectra_count, indices_passing.size()); + chrom_apices.emplace_back(work_exp, spectra_count, indices_passing.size()); } indices_passing.push_back(peak_idx); ++total_peak_count; @@ -252,10 +323,10 @@ namespace OpenMS spec_offsets.pop_back(); std::sort(chrom_apices.begin(), chrom_apices.end(), - [](const Apex & a, + [&chrom_apices](const Apex & a, const Apex & b) -> bool - { - return a.intensity < b.intensity; + { + return a.getIntensity() > b.getIntensity(); }); // ********************************************************************* @@ -267,61 +338,102 @@ namespace OpenMS return; } // end of MassTraceDetection::run - void MassTraceDetection::run_(const std::vector& chrom_apices, - const Size total_peak_count, - const PeakMap& work_exp, - const std::vector& spec_offsets, - std::vector& found_masstraces, - const Size max_traces) + /// calculates the offset depending off the peaks mz and the mass_error_ppm, returns double + double MassTraceDetection::findOffset_(const double centroid_mz, const double mass_error_ppm_) { - boost::dynamic_bitset<> peak_visited(total_peak_count); - Size trace_number(1); + return (3 * Math::ppmToMass(mass_error_ppm_,centroid_mz)); + } + - // check presence of FWHM meta data - int fwhm_meta_idx(-1); + bool MassTraceDetection::checkFWHMMetaData_(const PeakMap& work_exp) + { Size fwhm_meta_count(0); - for (Size i = 0; i < work_exp.size(); ++i) + + for (Size i = 0; (i < work_exp.size()); ++i) { - if (!work_exp[i].getFloatDataArrays().empty() && - work_exp[i].getFloatDataArrays()[0].getName() == "FWHM_ppm") + if ((!work_exp[i].getFloatDataArrays().empty()) && + (work_exp[i].getFloatDataArrays()[0].getName() == "FWHM_ppm")) { if (work_exp[i].getFloatDataArrays()[0].size() != work_exp[i].size()) { // float data should always have the same size as the corresponding array throw Exception::InvalidSize(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, work_exp[i].size()); } - fwhm_meta_idx = 0; ++fwhm_meta_count; } } - if (fwhm_meta_count > 0 && fwhm_meta_count != work_exp.size()) + if (fwhm_meta_count == 0) + { + return false; + } + else if (fwhm_meta_count == work_exp.size()) + { + return true; + } + else { throw Exception::Precondition(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, - String("FWHM meta arrays are expected to be missing or present for all MS spectra [") + fwhm_meta_count + "/" + work_exp.size() + "]."); + String("FWHM meta arrays are expected to be missing or present for all MS spectra [") + fwhm_meta_count + "/" + work_exp.size() + "]."); } + } + void MassTraceDetection::run_(std::vector& chrom_apices, + const Size total_peak_count, + const PeakMap& work_exp, + const std::vector& spec_offsets, + std::vector& found_masstraces, + const Size max_traces) + { + ///check for FWHM meta data & corrupted data + bool fwhm_meta_idx = checkFWHMMetaData_(work_exp); - this->startProgress(0, total_peak_count, "mass trace detection"); + Size trace_number(1); Size peaks_detected(0); - - for (auto m_it = chrom_apices.crbegin(); m_it != chrom_apices.crend(); ++m_it) + + this->startProgress(0, total_peak_count, "mass trace detection"); + + NextIndex nextIndex(chrom_apices, total_peak_count, spec_offsets, mass_error_ppm_); + #ifdef _OPENMP + #pragma omp parallel + #endif { - Size apex_scan_idx(m_it->scan_idx); - Size apex_peak_idx(m_it->peak_idx); - - if (peak_visited[spec_offsets[apex_scan_idx] + apex_peak_idx]) + #ifdef _OPENMP { - continue; + #pragma omp single + nextIndex.setNumberOfThreads(omp_get_num_threads()); // resize lock_list_ to the size of used threads } + #else + nextIndex.setNumberOfThreads(1); + #endif + } + + // start parallel region + #ifdef _OPENMP + #pragma omp parallel + #endif + while((max_traces < 1) || (found_masstraces.size() < max_traces)) // only here for the max_traces threshold + { + Size index{}; + + + index = nextIndex.getNextFreeIndex(); + if(index >= chrom_apices.size()) break; // break while loop if index + + if(nextIndex.isVisited(chrom_apices[index].scan_idx_, chrom_apices[index].peak_idx_)) + { + nextIndex.setApexAsProcessed(); + continue; + } // Important because a previous free index from getNextFreeIndex() can be marked as visited later setApexAsProcessed, especially if it was locked due to the mz and rt range + Peak2D apex_peak; - apex_peak.setRT(work_exp[apex_scan_idx].getRT()); - apex_peak.setMZ(work_exp[apex_scan_idx][apex_peak_idx].getMZ()); - apex_peak.setIntensity(work_exp[apex_scan_idx][apex_peak_idx].getIntensity()); + apex_peak.setRT(chrom_apices[index].getRT()); + apex_peak.setMZ(chrom_apices[index].getMZ()); + apex_peak.setIntensity(chrom_apices[index].getIntensity()); - Size trace_up_idx(apex_scan_idx); - Size trace_down_idx(apex_scan_idx); + Size trace_up_idx(chrom_apices[index].scan_idx_); + Size trace_down_idx(chrom_apices[index].scan_idx_); - std::list current_trace; + std::deque current_trace; current_trace.push_back(apex_peak); std::vector fwhms_mz; // peak-FWHM meta values of collected peaks @@ -333,10 +445,10 @@ namespace OpenMS updateIterativeWeightedMeanMZ(apex_peak.getMZ(), apex_peak.getIntensity(), centroid_mz, prev_counter, prev_denom); std::vector > gathered_idx; - gathered_idx.emplace_back(apex_scan_idx, apex_peak_idx); - if (fwhm_meta_idx != -1) + gathered_idx.emplace_back(chrom_apices[index].scan_idx_,chrom_apices[index].peak_idx_); + if (fwhm_meta_idx) { - fwhms_mz.push_back(work_exp[apex_scan_idx].getFloatDataArrays()[fwhm_meta_idx][apex_peak_idx]); + fwhms_mz.push_back(work_exp[chrom_apices[index].scan_idx_].getFloatDataArrays()[fwhm_meta_idx][chrom_apices[index].peak_idx_]); } Size up_hitting_peak(0), down_hitting_peak(0); @@ -351,20 +463,19 @@ namespace OpenMS // Size min_scans_to_consider(std::floor((min_sample_rate_ /2)*10)); Size min_scans_to_consider(5); - // double outlier_ratio(0.3); - - // double ftl_mean(centroid_mz); - double ftl_sd((centroid_mz / 1e6) * mass_error_ppm_); + double ftl_sd(Math::ppmToMass(mass_error_ppm_, centroid_mz)); double intensity_so_far(apex_peak.getIntensity()); while (((trace_down_idx > 0) && toggle_down) || - ((trace_up_idx < work_exp.size() - 1) && toggle_up) - ) + ((trace_up_idx < work_exp.size() - 1) && toggle_up) + ) { + // *********************************************************** // // Step 2.1 MOVE DOWN in RT dim // *********************************************************** // - if ((trace_down_idx > 0) && toggle_down) + if ((trace_down_idx > 0) && + toggle_down) { const MSSpectrum& spec_trace_down = work_exp[trace_down_idx - 1]; if (!spec_trace_down.empty()) @@ -372,15 +483,15 @@ namespace OpenMS Size next_down_peak_idx = spec_trace_down.findNearest(centroid_mz); double next_down_peak_mz = spec_trace_down[next_down_peak_idx].getMZ(); double next_down_peak_int = spec_trace_down[next_down_peak_idx].getIntensity(); - double right_bound = centroid_mz + 3 * ftl_sd; double left_bound = centroid_mz - 3 * ftl_sd; if ((next_down_peak_mz <= right_bound) && (next_down_peak_mz >= left_bound) && - !peak_visited[spec_offsets[trace_down_idx - 1] + next_down_peak_idx] + (!nextIndex.isVisited(trace_down_idx - 1, next_down_peak_idx)) ) { + Peak2D next_peak; next_peak.setRT(spec_trace_down.getRT()); next_peak.setMZ(next_down_peak_mz); @@ -388,9 +499,9 @@ namespace OpenMS current_trace.push_front(next_peak); // FWHM average - if (fwhm_meta_idx != -1) + if (fwhm_meta_idx) { - fwhms_mz.push_back(spec_trace_down.getFloatDataArrays()[fwhm_meta_idx][next_down_peak_idx]); + fwhms_mz.push_back(spec_trace_down.getFloatDataArrays()[0][next_down_peak_idx]); } // Update the m/z mean of the current trace as we added a new peak updateIterativeWeightedMeanMZ(next_down_peak_mz, next_down_peak_int, centroid_mz, prev_counter, prev_denom); @@ -433,7 +544,6 @@ namespace OpenMS (double)(down_scan_counter + up_scan_counter + 1); if (down_scan_counter > min_scans_to_consider && current_sample_rate < min_sample_rate_) { - // std::cout << "stopping down..." << std::endl; toggle_down = false; } } @@ -442,7 +552,8 @@ namespace OpenMS // *********************************************************** // // Step 2.2 MOVE UP in RT dim // *********************************************************** // - if ((trace_up_idx < work_exp.size() - 1) && toggle_up) + if ((trace_up_idx < work_exp.size() - 1) && + toggle_up) { const MSSpectrum& spec_trace_up = work_exp[trace_up_idx + 1]; if (!spec_trace_up.empty()) @@ -456,7 +567,8 @@ namespace OpenMS if ((next_up_peak_mz <= right_bound) && (next_up_peak_mz >= left_bound) && - !peak_visited[spec_offsets[trace_up_idx + 1] + next_up_peak_idx]) + (!nextIndex.isVisited(trace_up_idx + 1, next_up_peak_idx))) + // !peak_visited[spec_offsets[trace_up_idx + 1] + next_up_peak_idx]) { Peak2D next_peak; next_peak.setRT(spec_trace_up.getRT()); @@ -464,9 +576,9 @@ namespace OpenMS next_peak.setIntensity(next_up_peak_int); current_trace.push_back(next_peak); - if (fwhm_meta_idx != -1) + if (fwhm_meta_idx) { - fwhms_mz.push_back(spec_trace_up.getFloatDataArrays()[fwhm_meta_idx][next_up_peak_idx]); + fwhms_mz.push_back(spec_trace_up.getFloatDataArrays()[0][next_up_peak_idx]); } // Update the m/z mean of the current trace as we added a new peak updateIterativeWeightedMeanMZ(next_up_peak_mz, next_up_peak_int, centroid_mz, prev_counter, prev_denom); @@ -508,66 +620,58 @@ namespace OpenMS if (up_scan_counter > min_scans_to_consider && current_sample_rate < min_sample_rate_) { - // std::cout << "stopping up" << std::endl; toggle_up = false; } } - - } - } - // std::cout << "current sr: " << current_sample_rate << std::endl; + + double num_scans(down_scan_counter + up_scan_counter + 1 - conseq_missed_peak_down - conseq_missed_peak_up); double mt_quality((double)current_trace.size() / (double)num_scans); - // std::cout << "mt quality: " << mt_quality << std::endl; + double rt_range(std::fabs(current_trace.rbegin()->getRT() - current_trace.begin()->getRT())); // *********************************************************** // // Step 2.3 check if minimum length and quality of mass trace criteria are met // *********************************************************** // bool max_trace_criteria = (max_trace_length_ < 0.0 || rt_range < max_trace_length_); - if (rt_range >= min_trace_length_ && max_trace_criteria && mt_quality >= min_sample_rate_) + if (rt_range >= min_trace_length_ && max_trace_criteria && mt_quality >= min_sample_rate_ ) { - // std::cout << "T" << trace_number << "\t" << mt_quality << std::endl; - - // mark all peaks as visited - for (Size i = 0; i < gathered_idx.size(); ++i) - { - peak_visited[spec_offsets[gathered_idx[i].first] + gathered_idx[i].second] = true; - } - - // create new MassTrace object and store collected peaks from list current_trace - MassTrace new_trace(current_trace); - new_trace.updateWeightedMeanRT(); - new_trace.updateWeightedMeanMZ(); - if (!fwhms_mz.empty()) - { - new_trace.fwhm_mz_avg = Math::median(fwhms_mz.begin(), fwhms_mz.end()); - } - new_trace.setQuantMethod(quant_method_); - //new_trace.setCentroidSD(ftl_sd); - new_trace.updateWeightedMZsd(); - new_trace.setLabel("T" + String(trace_number)); - ++trace_number; - - found_masstraces.push_back(new_trace); + nextIndex.setApexAsProcessed(gathered_idx); // free lock and gathered peaks as visited + MassTrace new_trace(current_trace.begin(), current_trace.end()); + new_trace.updateWeightedMeanRT(); + new_trace.updateWeightedMeanMZ(); - peaks_detected += new_trace.getSize(); - this->setProgress(peaks_detected); - - // check if we already reached the (optional) maximum number of traces - if (max_traces > 0 && found_masstraces.size() == max_traces) + if (!fwhms_mz.empty()) + { + new_trace.fwhm_mz_avg = Math::median(fwhms_mz.begin(), fwhms_mz.end()); + } + new_trace.setQuantMethod(quant_method_); + //new_trace.setCentroidSD(ftl_sd); + new_trace.updateWeightedMZsd(); + + // critical for safe push_back, also safe addtion of global variables + #ifdef _OPENMP + #pragma omp critical (add_trace) + #endif + { + new_trace.setLabel("T" + String(trace_number)); + ++trace_number; + found_masstraces.push_back(new_trace); + peaks_detected += new_trace.getSize(); + + this->setProgress(peaks_detected); + } + } + else { - break; - } - } + nextIndex.setApexAsProcessed(); + } // else case to free lock if trace criteriums not matched, Apex processsed wihtout the collected peaks as visited } - - this->endProgress(); - + this->endProgress(); } void MassTraceDetection::updateMembers_() @@ -584,5 +688,4 @@ namespace OpenMS max_trace_length_ = (double)param_.getValue("max_trace_length"); reestimate_mt_sd_ = param_.getValue("reestimate_mt_sd").toBool(); } - -} +} \ No newline at end of file diff --git a/src/openms/source/KERNEL/MassTrace.cpp b/src/openms/source/KERNEL/MassTrace.cpp index 425e268b09c..bf0abe29f52 100644 --- a/src/openms/source/KERNEL/MassTrace.cpp +++ b/src/openms/source/KERNEL/MassTrace.cpp @@ -342,8 +342,7 @@ namespace OpenMS case MT_QUANT_AREA: return computeFwhmAreaSmooth(); case MT_QUANT_MEDIAN: - // median quantification (e.g. for direct infusion data) should work indepentently from smoothing - return computeMedianIntensity_(); + throw Exception::NotImplemented(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION); case MT_QUANT_HEIGHT: return getMaxIntensity(true); default: diff --git a/src/tests/class_tests/openms/data/FIAMS_output/SerumTest_10.mzTab b/src/tests/class_tests/openms/data/FIAMS_output/SerumTest_10.mzTab new file mode 100644 index 00000000000..d144e3fe0c4 --- /dev/null +++ b/src/tests/class_tests/openms/data/FIAMS_output/SerumTest_10.mzTab @@ -0,0 +1,4 @@ +MTD mzTab-version 1.0.0 +MTD mzTab-mode null +MTD mzTab-type null +MTD description null diff --git a/src/tests/class_tests/openms/data/MassTraceDetection_test_output1.tsv b/src/tests/class_tests/openms/data/MassTraceDetection_test_output1.tsv new file mode 100644 index 00000000000..4ecbbedc3d0 --- /dev/null +++ b/src/tests/class_tests/openms/data/MassTraceDetection_test_output1.tsv @@ -0,0 +1,9042 @@ +CentroidRT CentroidMZ CentroidSD TraceLength Size +1805.36 558.287 0.000229972 9.8039 6 +1832.77 502.768 0.000128181 6.2349 4 +1838.21 626.767 0.000543818 6.2199 8 +1854.36 626.265 0.000321628 16.0168 19 +1854.41 566.751 0.000159826 5.4904 4 +1861.2 504.245 0.000192092 6.2199 6 +1866.03 504.935 0.000277088 9.7763 8 +1871.29 630.393 0.000234849 16.0168 19 +1872.58 625.764 0.000347781 27.584 28 +1876.25 524.78 0.000201941 19.5825 21 +1879.1 544.269 0.000385067 8.8847 8 +1882.7 550.774 0.000203062 9.7763 11 +1887.93 551.579 0.000315249 9.7876 7 +1891.69 524.279 0.000205712 28.4729 33 +1894.54 562.906 0.000417757 7.1075 7 +1896.62 619.786 0.000263578 9.803 10 +1898.57 641.302 0.000268192 5.3345 6 +1898.9 501.769 0.000305295 5.3321 6 +1900.73 618.3 0.000495498 10.6681 12 +1902.68 616.748 0.000247308 8.0058 8 +1905.45 668.263 0.000545045 16.0168 17 +1908.6 631.397 0.000353053 6.2199 8 +1911.75 516.253 0.000372151 16.0168 14 +1918.41 664.826 0.000516886 8.0026 10 +1919.08 617.966 0.000327244 12.4465 14 +1920.28 667.595 0.00035508 21.3625 23 +1923.64 501.267 0.00018488 9.7763 12 +1925.96 599.956 0.000281091 5.341 5 +1927.5 550.819 0.000251973 29.3714 27 +1930.29 680.62 0.000359995 7.1065 8 +1931.57 595.291 0.000305613 8.0026 7 +1932.24 683.392 0.000463468 9.7763 10 +1933.31 523.786 0.000681558 24.9968 20 +1934.1 557.298 0.000255522 8.0026 10 +1935.16 696.952 0.000761945 24.029 18 +1935.19 633.295 0.000337061 11.5578 12 +1936.56 667.93 0.000390992 27.584 26 +1936.77 506.908 0.000553067 20.475 16 +1937.17 569.304 0.000313229 46.3313 49 +1938.55 682.388 0.000276373 32.0398 31 +1940.32 644.959 0.000359874 6.9597 5 +1941.65 562.237 0.000449465 10.6681 12 +1942.49 696.618 0.000439966 36.504 34 +1942.85 543.933 0.00251803 28.4729 29 +1949.76 573.327 0.00357984 6.2315 6 +1950.28 511.772 0.000178712 5.339 5 +1950.35 632.794 0.000243338 15.124 16 +1950.56 604.631 0.00021064 7.1248 7 +1950.56 570.308 0.00027039 16.9074 20 +1951.09 525.284 0.00398104 17.7994 18 +1951.53 646.809 0.000532241 5.9261 5 +1952.95 621.745 0.000300211 8.0165 9 +1954.25 562.571 0.000229638 8.8847 10 +1956.77 575.317 0.00040866 6.2258 6 +1957.15 564.724 0.000220868 9.7931 9 +1960.91 600.408 0.000291494 12.4661 13 +1962.16 551.321 0.000304895 12.4465 13 +1962.55 523.777 0.000662679 100.66 110 +1963.39 541.281 0.00061222 8.0089 9 +1963.93 520.754 0.000206947 7.1151 8 +1964.46 506.777 0.000320868 8.0081 5 +1965.23 686.313 0.000567339 8.0406 6 +1965.41 555.788 0.000384485 7.1096 6 +1965.5 512.241 0.000245233 35.6109 39 +1966.01 730.679 0.000404941 7.9972 7 +1966.62 512.742 0.000249036 30.2548 33 +1967.04 580.817 0.0003864 6.2633 7 +1967.39 608.748 0.000456106 10.7192 9 +1968 703.981 0.000490681 11.5872 12 +1968.01 500.236 9.34708e-05 6.2258 4 +1969.41 512.907 0.00165677 16.0199 14 +1969.59 616.311 0.000325462 6.2086 5 +1971.52 741.026 0.000318815 11.5496 7 +1971.89 609.823 0.000224604 5.3601 4 +1972.19 515.751 0.00038395 33.8236 36 +1972.85 654.267 0.0007575 10.6988 11 +1974.24 513.243 0.000452275 37.3984 29 +1974.4 543.598 0.00250142 39.1819 43 +1974.45 523.231 0.000329325 11.5578 13 +1975.51 630.792 0.000403684 5.3364 7 +1975.77 630.252 0.000349648 13.3578 15 +1975.93 558.795 0.000228994 15.1489 15 +1976.19 593.752 0.000315975 14.2305 9 +1976.99 506.573 0.000337409 40.9664 44 +1977.01 686.347 0.0004138 10.6681 12 +1977.69 672.328 0.000586015 5.2943 5 +1978.65 644.409 0.000388824 10.6824 11 +1981.7 535.918 0.000198354 11.6183 11 +1983.68 630.753 0.000575848 8.0106 9 +1983.91 595.303 0.000378225 16.0241 17 +1984.78 506.76 0.000373802 25.824 15 +1986.28 522.715 0.000376779 47.2276 46 +1986.67 511.917 0.000505559 8.9338 8 +1987.37 506.239 0.00031823 52.5925 57 +1987.95 696.284 0.000334097 42.7577 37 +1988.53 506.711 0.000232448 10.709 10 +1988.78 695.341 0.000461381 13.3621 15 +1989.04 579.638 0.00030158 29.3673 27 +1990.78 507.555 0.000304351 18.697 16 +1991.42 526.26 0.000573057 18.6294 17 +1991.91 664.739 0.000295284 5.3411 5 +1992.28 629.373 0.000502403 8.8762 7 +1992.65 703.312 0.000521084 15.1443 18 +1992.87 523.285 0.000250667 108.66 107 +1993.17 579.972 0.00038147 16.0199 18 +1994.14 541.02 0.000208002 16.0678 12 +1994.17 562.778 0.000343405 15.1323 15 +1994.26 503.25 0.000304219 9.7884 12 +1994.85 580.932 0.000472289 5.3479 6 +1995.3 658.33 0.000397478 14.2537 15 +1996.15 733.446 0.000264971 6.2416 7 +1996.93 524.558 0.000188476 7.1191 9 +1998.06 512.603 0.000319201 5.3083 5 +1998.13 524.224 0.000403344 11.5795 11 +1999.09 602.258 0.00107033 6.2163 7 +1999.44 732.339 0.000483827 10.6703 13 +2000 648.351 0.000498 7.1075 6 +2000.78 536.297 0.000201707 11.5726 14 +2000.78 541.273 0.00191197 14.2404 16 +2001.22 656.324 0.000470854 13.3609 14 +2001.6 652.762 0.00974587 15.7303 9 +2001.9 553.191 0.0191065 9.8173 6 +2002.24 522.966 0.000373287 32.0398 27 +2002.39 512.579 0.000343402 14.2305 12 +2002.79 679.315 0.0003839 11.5257 12 +2003.26 513.745 0.000369832 10.6681 13 +2003.62 528.29 0.000238038 59.6874 65 +2003.91 579.304 0.00027353 31.1465 34 +2004.44 561.775 0.000207592 24.029 28 +2005.32 558.634 0.000344287 84.5943 74 +2005.74 689.358 0.000342907 14.2571 17 +2005.92 528.792 0.000255241 46.3313 49 +2006.02 537.277 0.00044122 5.3212 4 +2006.15 659.768 0.000477272 12.4554 14 +2006.46 560.315 0.00026285 12.4658 15 +2006.65 512.73 0.000368292 11.5912 13 +2006.69 599.957 0.000356378 62.3385 67 +2007.22 504.255 0.000352082 7.1171 6 +2007.54 615.814 0.000399713 7.0768 7 +2007.63 574.764 0.000289995 23.1611 18 +2007.68 747.353 0.000390068 10.6703 13 +2008.33 580.597 0.000370417 14.2501 16 +2008.85 668.596 0.000915253 8.0026 10 +2008.9 505.223 0.000212257 10.6961 13 +2009.16 561.247 0.00030289 24.0313 26 +2009.22 630.291 0.000423516 9.7969 12 +2009.5 720.355 0.00054629 19.5265 19 +2009.52 522.464 0.000287415 49.0167 52 +2009.67 668.31 0.000357009 7.1464 7 +2009.8 562.276 0.00028401 21.3625 25 +2009.82 610.765 0.000228939 10.6988 12 +2010.67 586.791 0.000429081 57.919 58 +2010.93 525.281 0.000307544 6.1936 7 +2011.66 680.286 0.000382243 7.9979 10 +2011.7 596.291 0.000231727 20.4869 23 +2012.41 703.646 0.000346848 12.4693 15 +2013.01 506.287 0.000441028 44.5797 35 +2013.06 725.295 0.000309443 5.3486 5 +2015.51 507.22 0.00100174 20.4867 23 +2016.18 620.803 0.000379399 16.0613 13 +2016.37 535.795 0.000161844 16.9158 20 +2016.42 626.288 0.000242105 11.61 13 +2016.62 515.248 0.000308604 8.8972 11 +2016.67 695.843 0.000268411 11.5872 14 +2017.48 561.915 0.000311734 7.1214 7 +2017.92 674.833 0.000298084 10.7278 13 +2018.3 604.966 0.000824667 5.3345 7 +2018.57 600.308 0.000303682 12.5256 14 +2018.6 508.311 0.000402231 6.2396 4 +2018.9 615.82 0.000501401 27.6298 30 +2018.98 504.575 0.000133417 32.1008 36 +2019.09 553.158 0.0157475 10.6714 12 +2019.31 665.861 0.000345052 8.8735 11 +2020.16 625.785 0.003077 21.427 23 +2020.32 600.291 0.000639178 48.1236 47 +2020.48 601.254 0.000170517 30.3025 34 +2020.6 505.244 0.000326741 14.2474 14 +2020.68 710.267 0.000508309 49.9118 47 +2020.73 744.348 0.000407845 8.0431 9 +2020.73 644.81 0.000263409 12.4573 15 +2021.15 692.329 0.000552449 9.7985 10 +2021.16 504.91 0.000181185 24.0579 27 +2021.92 600.753 0.000164024 38.354 42 +2022.06 580.793 0.000288964 5.3052 7 +2022.46 501.764 0.000127655 24.9688 29 +2022.93 601.756 0.000245942 17.8093 21 +2023.06 595.79 0.000214759 24.9514 29 +2023.57 543.261 0.00024611 27.6364 31 +2023.77 503.907 0.000160212 45.4653 51 +2023.84 578.622 0.000366271 11.5342 9 +2024.45 558.3 0.000305706 100.66 99 +2025.01 580.263 0.000217297 16.0262 18 +2025.36 679.952 0.000375417 9.7846 12 +2025.39 615.319 0.000327664 39.2535 43 +2025.83 645.311 0.000399208 10.6746 12 +2026.13 614.818 0.000142433 41.9227 47 +2026.19 627.992 0.000291711 17.8116 16 +2026.35 599.622 0.00028495 83.7014 82 +2026.58 523.772 0.00744988 18.6893 16 +2026.7 610.263 0.000210621 14.2777 17 +2026.78 504.241 0.000188393 48.1224 50 +2027.34 730.842 0.000462428 7.1501 5 +2027.55 665.289 0.000451488 13.3926 13 +2028.77 592.307 0.000496834 13.2924 13 +2028.82 653.765 0.000331416 16.0435 19 +2029.17 502.266 0.000190073 17.8334 21 +2029.8 671.309 0.00034225 14.2696 15 +2030.03 737.844 0.00034118 14.2599 17 +2030.26 653.263 0.00021809 19.6108 23 +2030.48 635.315 0.000206918 13.3863 16 +2030.52 596.793 0.000347292 13.3489 16 +2030.57 574.816 0.000275335 16.0394 19 +2030.71 573.312 0.000157033 52.5325 55 +2030.79 573.812 0.00211184 42.7722 47 +2031.24 550.262 0.00039032 6.2504 8 +2031.29 746.009 0.000361836 7.9729 10 +2031.4 625.275 0.000176547 8.9542 11 +2031.86 641.296 0.00430225 10.6735 13 +2032.1 724.35 0.000671988 9.7763 6 +2032.34 574.313 0.00255179 33.9033 39 +2032.37 512.732 0.000232604 11.6045 12 +2032.47 678.673 0.000519443 12.5127 10 +2032.52 626.315 0.000693148 6.1945 6 +2032.53 541.775 0.00181926 10.6735 11 +2033.16 607.298 0.000427415 8.9454 11 +2033.26 561.581 0.000365096 17.8063 20 +2033.3 510.239 0.000166296 19.6436 23 +2033.33 664.327 0.000315569 20.5019 22 +2033.35 545.767 0.000234834 8.9329 11 +2033.4 510.741 0.000233058 15.1737 18 +2033.4 733.663 0.000340968 18.7424 22 +2033.5 643.879 0.000501453 18.7747 20 +2033.7 747.854 0.000379624 9.7806 11 +2033.75 558.266 0.000201261 18.7522 19 +2033.92 705.429 0.000235291 22.2083 23 +2034.34 606.833 0.000360481 8.0457 7 +2034.85 671.811 0.000412209 10.6992 11 +2035.04 734.331 0.000319154 14.2763 17 +2035.18 713.394 0.000348674 14.1821 16 +2035.44 523.275 0.000261371 6.2477 8 +2035.54 578.956 0.000760755 6.2156 5 +2035.57 616.321 0.000533664 15.1321 18 +2035.62 509.005 0.000295369 46.3122 43 +2035.63 634.312 0.000205 23.2305 27 +2035.7 648.923 0.000267425 20.4049 17 +2035.74 586.289 0.000337889 116.675 121 +2035.75 541.28 0.000249005 9.7617 9 +2035.77 592.78 0.000376911 8.0064 8 +2035.95 610.798 0.000299589 13.4076 15 +2036.18 594.286 0.00037708 49.0167 49 +2036.84 734.665 0.000510531 8.9255 11 +2036.92 605.325 0.000204493 8.0461 10 +2037.1 690.349 0.000250382 14.2756 16 +2037.19 634.813 0.00021714 19.6436 23 +2037.25 678.004 0.000410397 32.0627 29 +2037.67 606.332 0.000302055 18.7669 21 +2037.91 743.345 0.000366161 15.1714 18 +2038.06 599.806 0.000180728 16.0888 18 +2038.14 524.758 0.000332211 9.791 12 +2038.2 534.303 0.000483159 7.8899 6 +2038.21 545.266 0.000184433 16.0956 18 +2038.51 743.846 0.000398309 12.5029 14 +2038.95 710.372 0.00043713 11.6154 14 +2039.47 671.789 0.000420079 6.2633 5 +2039.58 687.44 0.000246691 11.5973 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536.289 0.000190185 3.12909e+06 14.8332 17 +3987.12 698.358 0.000512048 903491 8.8861 10 +3987.15 713.87 0.000405655 4.31014e+06 17.8524 20 +3987.18 707.325 0.000252905 319100 5.3058 4 +3987.27 540.312 0.000376741 665044 5.9136 7 +3988.85 665.364 0.000470467 602878 8.9044 9 +3989.98 677.846 0.00038348 1.00548e+06 9.8787 10 +3990.18 725.712 0.00037368 2.26096e+07 28.1685 30 +3991.41 732.73 0.000589063 921107 12.0558 13 +3992.28 688.363 0.000367401 6.44764e+06 26.2816 28 +3992.35 583.94 0.000349716 528603 5.914 5 +3993.3 600.265 0.00023307 7.3213e+06 23.3101 25 +3993.43 582.341 0.000223613 4.3998e+06 18.3516 20 +3994.39 642.658 0.000536094 753670 13.5085 13 +3994.98 561.281 0.000646382 774163 12.3542 9 +3995.13 590.809 0.000343263 475547 5.9635 6 +3995.82 635.823 0.00083319 3.3839e+06 23.6807 22 +3995.86 585.79 0.000408818 526152 8.0732 10 +3996.14 526.794 0.000193966 345711 5.7403 4 +3996.97 673.346 0.000551763 3.34746e+06 39.6548 23 +3999.58 570.79 0.000247542 473018 5.9454 5 +4000.19 731.735 0.000530291 2.15294e+06 19.3461 20 +4001.25 737.875 0.00137361 1.184e+06 13.7957 12 +4001.97 744.42 0.000467198 594582 6.9253 7 +4002.96 552.966 0.000301745 1.15249e+06 14.6058 16 +4007.67 579.832 0.000600531 612880 7.898 7 +4007.82 735.02 0.000544712 1.93713e+06 13.83 15 +4008.02 643.858 0.00041487 424137 5.9325 6 +4010.71 582.761 0.000388999 833676 9.8553 8 +4013.5 730.392 0.000358851 408590 5.9718 4 +4015.04 748.86 0.000401076 646100 8.5083 9 +4016.65 729.871 0.000280484 410451 5.2906 7 +4017.38 581.338 0.000206497 3.23828e+07 22.3201 24 +4018.24 561.303 0.000282724 1.1033e+06 9.9252 10 +4019.36 690.38 0.000390857 534474 6.9183 5 +4019.65 732.401 0.000536435 305074 6.289 6 +4020.26 580.334 0.00018527 1.07145e+08 22.3201 24 +4020.53 643.345 0.000305879 1.44175e+06 11.456 14 +4022.86 620.915 0.00040668 467837 7.9481 8 +4023.98 733.399 0.000421504 537475 8.1854 8 +4025.99 562.276 0.000255712 644603 6.8402 8 +4026.41 544.306 0.000309795 2.66118e+06 11.1326 13 +4027.04 666.822 0.000755486 451587 6.9706 6 +4027.41 597.322 0.000309591 4.33272e+06 43.254 41 +4028.22 739.691 0.000705163 671537 6.6878 8 +4029.14 553.169 0.00873768 3.26313e+06 43.8769 30 +4029.19 703.713 0.000520079 1.70744e+06 20.628 14 +4029.35 668.879 0.000351325 679789 8.8931 5 +4030.81 664.329 0.00125188 4.79098e+06 40.5045 33 +4031.75 560.279 0.000203727 1.07758e+06 9.0125 11 +4032.23 688.339 0.000425944 1.41966e+06 11.4585 14 +4033.18 528.619 0.000275203 1.27588e+06 14.8177 15 +4036.48 731.401 0.00031873 4.89489e+06 21.3283 23 +4039.17 600.354 0.000420181 627449 6.9718 8 +4039.18 739.059 0.00593786 581832 6.8995 4 +4039.37 657.858 0.000389889 1.11506e+06 10.6865 12 +4044.65 654.419 0.000226207 464024 8.2926 8 +4045.2 721.799 0.000469531 769996 8.4581 10 +4045.63 593.331 0.000210015 1.05723e+06 8.9367 11 +4049.01 509.278 0.000237409 1.52268e+06 10.577 13 +4050.52 503.782 0.000214626 1.65353e+06 13.4175 15 +4050.88 664.663 0.000630664 489546 6.5065 4 +4051.72 698.42 0.000461208 519024 5.9133 7 +4052.14 731.066 0.000322938 8.56015e+06 22.3201 24 +4052.76 666.293 0.000301067 836987 7.8956 8 +4055.83 726.314 0.00026779 2.74685e+06 12.4311 14 +4056.24 709.392 0.000860115 658819 8.4856 8 +4057.16 620.313 0.000371608 689060 10.5023 10 +4059.14 642.861 0.000474572 698679 6.9465 7 +4059.99 643.847 0.000391847 540533 6.1727 8 +4068.23 676.332 0.00242036 575929 7.6081 6 +4071.51 675.832 0.000423425 3.37658e+06 13.4175 15 +4073.99 560.78 0.000398287 405613 5.3948 7 +4078.61 730.732 0.00037895 6.91113e+06 23.3101 24 +4086.02 691.867 0.000421458 498004 6.9251 6 +4087.76 652.382 0.000399291 571042 7.0568 9 +4088.02 692.39 0.0127619 528195 7.9085 7 +4089.26 602.818 0.000343213 576334 8.9599 6 +4092.83 747.869 0.000460219 536437 6.8644 7 +4093.81 600.343 0.000441303 625111 9.4801 8 +4094.03 701.407 0.000260612 585083 6.7356 8 +4102.3 674.829 0.000238304 1.33001e+07 16.3732 18 +4111.26 643.336 0.000332105 709077 6.7356 8 +4112.99 675.331 0.000238553 9.86944e+06 16.3732 18 +4114.3 543.304 0.000495554 1.88311e+07 17.3044 17 +4115.43 670.835 0.000550588 368820 5.6204 6 +4115.61 543.807 0.0036669 1.30527e+07 16.7548 19 +4124.35 663.322 0.000331177 520806 9.7025 7 +4137.62 700.403 0.000255383 2.02421e+06 9.4801 11 +4144.54 643.002 0.000311767 823666 6.7356 8 +4149.67 692.857 0.000478229 565264 6.1818 6 +4150.66 658.36 0.000314405 624008 7.1562 8 +4153.83 727.87 0.00202402 347021 6.1974 4 +4164.83 572.306 0.000253732 1.04855e+07 12.4311 14 +4168.93 571.805 0.00021024 1.68907e+07 13.4175 15 +4170.17 605.266 0.000226941 568371 8.0858 8 +4180.23 524.753 0.000271175 302237 5.5313 4 +4181.71 698.822 0.000341897 441159 6.7356 6 +4189.54 572.808 0.000373342 2.70391e+06 10.457 12 +4198.09 549.613 0.000305257 498911 7.9197 7 +4202.41 553.2 0.0084941 479299 6.6819 4 +4237.36 637.816 0.000189516 1.29186e+06 6.7356 8 +4238.55 711.849 0.000708865 404747 5.9314 5 +4261.87 637.314 0.000212615 2.18001e+06 8.6026 10 +4309.44 666.961 0.000628639 460507 5.9133 4 +4314.09 731.696 0.000383368 2.09497e+06 7.7154 9 +4339.55 731.362 0.000261351 1.6395e+06 7.7154 8 +4352.38 572.553 0.000392924 493881 7.9085 5 +4352.66 732.03 0.000399403 1.22555e+06 6.7356 8 +4449.84 578.797 0.000851464 1.08627e+06 11.8466 7 diff --git a/src/tests/class_tests/openms/source/FeatureFindingMetabo_test.cpp b/src/tests/class_tests/openms/source/FeatureFindingMetabo_test.cpp index 598f46ca389..5b49d040d7e 100644 --- a/src/tests/class_tests/openms/source/FeatureFindingMetabo_test.cpp +++ b/src/tests/class_tests/openms/source/FeatureFindingMetabo_test.cpp @@ -91,8 +91,13 @@ StringList sl; sl.push_back("xml-stylesheet"); sl.push_back(" outout; //std::cout << "\n\n" << fsc.compareStrings("529090", "529091") << "\n\n\n"; START_SECTION((void run(std::vector< MassTrace > &, FeatureMap &, chromatograms &))) @@ -103,6 +108,7 @@ START_SECTION((void run(std::vector< MassTrace > &, FeatureMap &, chromatograms p.setValue("mz_scoring_13C", "true"); test_ffm.setParameters(p); test_ffm.run(splitted_mt, test_fm, chromatograms); + outout.push_back( test_fm.size() + " == 84??\n"); TEST_EQUAL(test_fm.size(), 84); // run with default settings (from paper using charge+isotope# dependent distances) @@ -110,6 +116,7 @@ START_SECTION((void run(std::vector< MassTrace > &, FeatureMap &, chromatograms p.setValue("mz_scoring_13C", "false"); test_ffm.setParameters(p); test_ffm.run(splitted_mt, test_fm, chromatograms); + outout.push_back( test_fm.size() + " == 81??\n"); TEST_EQUAL(test_fm.size(), 81); // --> this gives less features, i.e. more isotope clusters (but the input data is simulated and highly weird -- should be replaced at some point) @@ -124,6 +131,7 @@ START_SECTION((void run(std::vector< MassTrace > &, FeatureMap &, chromatograms p.setValue("mz_scoring_by_elements", "true"); test_ffm.setParameters(p); test_ffm.run(splitted_mt, test_fm, chromatograms); + outout.push_back( test_fm.size() + " == 80??\n"); TEST_EQUAL(test_fm.size(), 80); // --> this gives less features, i.e. more isotope clusters (but the input data is simulated and highly weird -- should be replaced at some point) } diff --git a/src/tests/class_tests/openms/source/MassTraceDetection_test.cpp b/src/tests/class_tests/openms/source/MassTraceDetection_test.cpp index b4b884e2ac3..42039c106b8 100644 --- a/src/tests/class_tests/openms/source/MassTraceDetection_test.cpp +++ b/src/tests/class_tests/openms/source/MassTraceDetection_test.cpp @@ -29,10 +29,16 @@ // // -------------------------------------------------------------------------- // $Maintainer: Timo Sachsenberg$ -// $Authors: Erhan Kenar$ +// $Authors: Erhan Kenar, Tristan Aretz, Manuel Zschaebitz$ // -------------------------------------------------------------------------- + +#include +#include +#include + #include +#include #include #include @@ -50,198 +56,244 @@ START_TEST(MassTraceDetection, "$Id$") MassTraceDetection* ptr = nullptr; MassTraceDetection* null_ptr = nullptr; + START_SECTION(MassTraceDetection()) { - ptr = new MassTraceDetection(); - TEST_NOT_EQUAL(ptr, null_ptr) + ptr = new MassTraceDetection(); + TEST_NOT_EQUAL(ptr, null_ptr) } END_SECTION START_SECTION(~MassTraceDetection()) { - delete ptr; + delete ptr; } END_SECTION -MassTraceDetection test_mtd; - -START_SECTION((void updateIterativeWeightedMeanMZ(const double &, const double &, double &, double &, double &))) -{ - double centroid_mz(150.22), centroid_int(25000000); - double new_mz1(150.34), new_int1(23043030); - double new_mz2(150.11), new_int2(1932392); - - std::vector mzs, ints; - mzs.push_back(centroid_mz); - mzs.push_back(new_mz1); - mzs.push_back(new_mz2); - ints.push_back(centroid_int); - ints.push_back(new_int1); - ints.push_back(new_int2); - double total_weight1(centroid_int + new_int1); - double total_weight2(centroid_int + new_int1 + new_int2); - double wmean1((centroid_mz * centroid_int + new_mz1 * new_int1)/total_weight1); - double wmean2((centroid_mz * centroid_int + new_mz1 * new_int1 + new_mz2 * new_int2)/total_weight2); - - double prev_count(centroid_mz * centroid_int); - double prev_denom(centroid_int); +START_SECTION((void updateIterativeWeightedMeanMZ(const double, const double , double&, double&, double&))) +{ + MassTraceDetection test_mtd; + double centroid_mz(150.22), centroid_int(25000000); + double mzs[2] = {150.34, 150.11}; + double ints[2] = {23043030, 1932392}; + + double wmean1((centroid_mz * centroid_int + mzs[0] * ints[0]) / (centroid_int + ints[0])); + double wmean2((centroid_mz * centroid_int + mzs[0] * ints[0] + mzs[1] * ints[1])/ (centroid_int + ints[0] + ints[1])); - test_mtd.updateIterativeWeightedMeanMZ(new_mz1, new_int1, centroid_mz, prev_count, prev_denom); + double prev_nominator(centroid_mz * centroid_int); + double prev_denomominator(centroid_int); - TEST_REAL_SIMILAR(centroid_mz, wmean1); + test_mtd.updateIterativeWeightedMeanMZ(mzs[0], ints[0], centroid_mz, prev_nominator, prev_denomominator); - test_mtd.updateIterativeWeightedMeanMZ(new_mz2, new_int2, centroid_mz, prev_count, prev_denom); + TEST_REAL_SIMILAR(centroid_mz, wmean1); - TEST_REAL_SIMILAR(centroid_mz, wmean2); + test_mtd.updateIterativeWeightedMeanMZ(mzs[1], ints[1], centroid_mz, prev_nominator, prev_denomominator); + TEST_REAL_SIMILAR(centroid_mz, wmean2); } END_SECTION -// load a mzML file for testing the algorithm -PeakMap input; -MzMLFile().load(OPENMS_GET_TEST_DATA_PATH("MassTraceDetection_input1.mzML"),input); - -Size exp_mt_lengths[3] = {86, 31, 16}; -double exp_mt_rts[3] = {341.063314463158, 339.314891947562, 350.698987241276}; -double exp_mt_mzs[3] = {437.26675, 438.27241, 439.27594}; -double exp_mt_ints[3] = {3381.72226139326, 664.763828332733, 109.490108620676}; +///later +START_SECTION(void updateWeightedSDEstimateRobust(const PeakType&, const double&, double&, double& )) +{ + NOT_TESTABLE; +} +END_SECTION -std::vector output_mt; -Param p_mtd = MassTraceDetection().getDefaults(); -p_mtd.setValue("min_trace_length", 3.0); START_SECTION((void run(const PeakMap &, std::vector< MassTrace > &))) { - test_mtd.run(input, output_mt); - - // with default parameters, only 2 of 3 traces will be found - TEST_EQUAL(output_mt.size(), 2); - - // if min_trace_length is set to 3 seconds, another mass trace is detected - test_mtd.setParameters(p_mtd); - output_mt.clear(); - - test_mtd.run(input, output_mt); - - TEST_EQUAL(output_mt.size(), 3); - - for (Size i = 0; i < output_mt.size(); ++i) - { - TEST_EQUAL(output_mt[i].getSize(), exp_mt_lengths[i]); - TEST_REAL_SIMILAR(output_mt[i].getCentroidRT(), exp_mt_rts[i]); - TEST_REAL_SIMILAR(output_mt[i].getCentroidMZ(), exp_mt_mzs[i]); - TEST_REAL_SIMILAR(output_mt[i].computePeakArea(), exp_mt_ints[i]); - } - - // Regression test for bug #1633 - // Test by adding MS2 spectra to the input - { - PeakMap input_new; - MSSpectrum s; - s.setMSLevel(2); - { - Peak1D p; - p.setMZ( 500 ); - p.setIntensity( 6000 ); - s.push_back(p); - } - - // add a few additional MS2 spectra in front - for (Size i = 0; i < input.size(); ++i) - { - input_new.addSpectrum(s); - } - // now add the "real" spectra at the end - for (Size i = 0; i < input.size(); ++i) - { - input_new.addSpectrum(input[i]); - } - output_mt.clear(); - test_mtd.run(input_new, output_mt); - TEST_EQUAL(output_mt.size(), 3); - - for (Size i = 0; i < output_mt.size(); ++i) - { - TEST_EQUAL(output_mt[i].getSize(), exp_mt_lengths[i]); - TEST_REAL_SIMILAR(output_mt[i].getCentroidRT(), exp_mt_rts[i]); - TEST_REAL_SIMILAR(output_mt[i].getCentroidMZ(), exp_mt_mzs[i]); - TEST_REAL_SIMILAR(output_mt[i].computePeakArea(), exp_mt_ints[i]); - } - - } + MassTraceDetection test_mtd; + std::vector output_mtd; + + //input1_mtd is for testing the basic functionality + PeakMap input1_mtd; + MzMLFile().load(OPENMS_GET_TEST_DATA_PATH("MassTraceDetection_input1.mzML"),input1_mtd); + + //control values + Size exp_mt_lengths[3]{86, 31, 16}; + double exp_mt_rts[3]{341.063314463158, 339.314891947562, 350.698987241276}; + double exp_mt_mzs[3]{437.26675, 438.27241, 439.27594}; + double exp_mt_ints[3]{3381.72226139326, 664.763828332733, 109.490108620676}; + + + // with default parameters, only 2 of 3 traces will be found + output_mtd.clear(); + test_mtd.run(input1_mtd, output_mtd); + TEST_EQUAL(output_mtd.size(), 2); + + + // if min_trace_length is set to 3 seconds, another mass trace is detected + Param p_mtd = MassTraceDetection().getDefaults(); + p_mtd.setValue("min_trace_length", 3.0); + test_mtd.setParameters(p_mtd); + + output_mtd.clear(); + test_mtd.run(input1_mtd, output_mtd); + TEST_EQUAL(output_mtd.size(), 3); + + std::sort(output_mtd.begin(), output_mtd.end(), + [&output_mtd](const MassTrace & a, const MassTrace & b) -> bool + { + return a.getCentroidMZ() < b.getCentroidMZ(); + }); + + for (Size i = 0; i < output_mtd.size(); ++i) + { + TEST_EQUAL(output_mtd[i].getSize(), exp_mt_lengths[i]); + TEST_REAL_SIMILAR(output_mtd[i].getCentroidRT(), exp_mt_rts[i]); + TEST_REAL_SIMILAR(output_mtd[i].getCentroidMZ(), exp_mt_mzs[i]); + TEST_REAL_SIMILAR(output_mtd[i].computePeakArea(), exp_mt_ints[i]); + } + + + // Regression test for bug #1633 + // Test by adding MS2 spectra to the input + PeakMap input_new; + MSSpectrum s; + s.setMSLevel(2); + { + Peak1D p; + p.setMZ( 500 ); + p.setIntensity( 6000 ); + s.push_back(p); + } + + // add a few additional MS2 spectra in front + for (Size i = 0; i < input1_mtd.size(); ++i) + { + input_new.addSpectrum(s); + } + // now add the "real" spectra at the end + for (Size i = 0; i < input1_mtd.size(); ++i) + { + input_new.addSpectrum(input1_mtd[i]); + } + + output_mtd.clear(); + test_mtd.run(input_new, output_mtd); + TEST_EQUAL(output_mtd.size(), 3); + + std::sort(output_mtd.begin(), output_mtd.end(), + [&output_mtd](const MassTrace & a, const MassTrace & b) -> bool + { + return a.getCentroidMZ() < b.getCentroidMZ(); + }); + + for (Size i = 0; i < output_mtd.size(); ++i) + { + TEST_EQUAL(output_mtd[i].getSize(), exp_mt_lengths[i]); + TEST_REAL_SIMILAR(output_mtd[i].getCentroidRT(), exp_mt_rts[i]); + TEST_REAL_SIMILAR(output_mtd[i].getCentroidMZ(), exp_mt_mzs[i]); + TEST_REAL_SIMILAR(output_mtd[i].computePeakArea(), exp_mt_ints[i]); + } } END_SECTION -std::vector filt; - -//START_SECTION((void filterByPeakWidth(std::vector< MassTrace > &, std::vector< MassTrace > &))) -//{ -// test_mtd.filterByPeakWidth(output_mt, filt); - -// TEST_EQUAL(output_mt.size(), filt.size()); - -//// for (Size i = 0; i < output_mt.size(); ++i) -//// { -//// TEST_EQUAL(output_mt[i].getFWHMScansNum(), filt[i].getFWHMScansNum()); -//// } -//} -//END_SECTION - -PeakMap::ConstAreaIterator mt_it1 = input.areaBeginConst(335.0, 385.0, 437.1, 437.4); -PeakMap::ConstAreaIterator mt_it2 = input.areaBeginConst(335.0, 385.0, 438.2, 438.4); -PeakMap::ConstAreaIterator mt_it3 = input.areaBeginConst(335.0, 385.0, 439.2, 439.4); - -std::vector found_mtraces; - -PeakMap::ConstAreaIterator mt_end = input.areaEndConst(); START_SECTION((void run(PeakMap::ConstAreaIterator &begin, PeakMap::ConstAreaIterator &end, std::vector< MassTrace > &found_masstraces))) { + MassTraceDetection test_mtd; + std::vector output_mtd; + std::string ground_truth = OPENMS_GET_TEST_DATA_PATH("MassTraceDetection_test_output1.tsv"); + + /// load data with threads, so it will a bit faster + #ifdef _OPENMP + omp_set_num_threads(8); + #endif + + //input2 is for testing correctness of dense data points + PeakMap input2; + MzMLFile().load(OPENMS_GET_TEST_DATA_PATH("MapAlignmentAlgorithmPoseClustering_in2.mzML.gz"),input2); + + #ifdef _OPENMP + omp_set_num_threads(1); + #endif + + PeakMap::ConstAreaIterator cai_begin = input2.areaBeginConst(2000, 4000, 500, 750, 1); + PeakMap::ConstAreaIterator cai_end = input2.areaEndConst(); + + + //first run: single thread + output_mtd.clear(); + test_mtd.run(cai_begin, cai_end, output_mtd); + + //has to be sorted, because of parallelization the order is different + std::sort(output_mtd.begin(), output_mtd.end(), + [&output_mtd] (const MassTrace& a, const MassTrace& b) -> bool + { + return a.getCentroidRT() < b.getCentroidRT(); + }); + + std::string file_single = OPENMS_GET_TEST_DATA_PATH("MassTraceDetection_test_output2.tsv"); + NEW_TMP_FILE(file_single); + std::ofstream os_single; + + os_single.open(file_single); + os_single << "CentroidRT\tCentroidMZ\tCentroidSD\tTraceLength\tSize\n"; + for (const MassTrace& i : output_mtd) + { + os_single + << i.getCentroidRT() << "\t" + << i.getCentroidMZ() << "\t" + << i.getCentroidSD() << "\t" + // << i.computePeakArea() << "\t" //<-- takes a bit longer, can be tested with MassTraceDetection_test_output2 + << i.getTraceLength() << "\t" + << i.getSize() << "\n"; + } + os_single.close(); + + TEST_FILE_SIMILAR(file_single, ground_truth); + + //second run: parallel + #ifdef _OPENMP + omp_set_num_threads(8); + #endif + + //where const? + cai_begin = input2.areaBeginConst(2000, 4000, 500, 750, 1); + cai_end = input2.areaEndConst(); + + output_mtd.clear(); + test_mtd.run(cai_begin, cai_end, output_mtd); + + //has to be sorted, because of parallelization the order is different + std::sort(output_mtd.begin(), output_mtd.end(), + [&output_mtd](const MassTrace & a, const MassTrace & b) -> bool + { + return a.getCentroidRT() < b.getCentroidRT(); + }); + + std::string file_parallel = OPENMS_GET_TEST_DATA_PATH("MassTraceDetection_test_output1.tsv"); + NEW_TMP_FILE(file_parallel); + std::ofstream os_parallel; + + os_parallel.open(file_parallel); + os_parallel << "CentroidRT\tCentroidMZ\tCentroidSD\tTraceLength\tSize\n"; + for (const MassTrace& i : output_mtd) + { + os_parallel + << i.getCentroidRT() << "\t" + << i.getCentroidMZ() << "\t" + << i.getCentroidSD() << "\t" + // << i.computePeakArea() << "\t" + << i.getTraceLength() << "\t" + << i.getSize() << "\n"; + } + os_parallel.close(); - NOT_TESTABLE -// test_mtd.run(mt_it1, mt_end, found_mtraces); -// TEST_EQUAL(found_mtraces.size(), 1); -// TEST_EQUAL(found_mtraces[0].getSize(), exp_mt_lengths[0]); - -// TEST_REAL_SIMILAR(found_mtraces[0].getCentroidRT(), exp_mt_rts[0]); -// TEST_REAL_SIMILAR(found_mtraces[0].getCentroidMZ(), exp_mt_mzs[0]); -// TEST_REAL_SIMILAR(found_mtraces[0].computePeakArea(), exp_mt_ints[0]); - -// found_mtraces.clear(); - - -// test_mtd.run(mt_it2, mt_end, found_mtraces); -// TEST_EQUAL(found_mtraces.size(), 1); -// TEST_EQUAL(found_mtraces[0].getSize(), exp_mt_lengths[1]); - -// TEST_REAL_SIMILAR(found_mtraces[0].getCentroidRT(), exp_mt_rts[1]); -// TEST_REAL_SIMILAR(found_mtraces[0].getCentroidMZ(), exp_mt_mzs[1]); -// TEST_REAL_SIMILAR(found_mtraces[0].computePeakArea(), exp_mt_ints[1]); - -// found_mtraces.clear(); - - -// test_mtd.run(mt_it3, mt_end, found_mtraces); -// TEST_EQUAL(found_mtraces.size(), 1); -// TEST_EQUAL(found_mtraces[0].getSize(), exp_mt_lengths[0]); - -// TEST_REAL_SIMILAR(found_mtraces[0].getCentroidRT(), exp_mt_rts[2]); -// TEST_REAL_SIMILAR(found_mtraces[0].getCentroidMZ(), exp_mt_mzs[2]); -// TEST_REAL_SIMILAR(found_mtraces[0].computePeakArea(), exp_mt_ints[2]); + TEST_FILE_SIMILAR(file_parallel, ground_truth); -// found_mtraces.clear(); + #ifdef _OPENMP + omp_set_num_threads(1); + #endif } END_SECTION - - ///////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////// -END_TEST - - - +END_TEST \ No newline at end of file