List of usage examples for org.apache.commons.lang3.tuple Pair getLeft
public abstract L getLeft();
Gets the left element from this pair.
When treated as a key-value pair, this is the key.
From source file:com.act.lcms.db.io.ExportStandardIonResultsFromDB.java
public static void main(String[] args) throws Exception { Options opts = new Options(); for (Option.Builder b : OPTION_BUILDERS) { opts.addOption(b.build());//from ww w .j av a 2 s . co m } CommandLine cl = null; try { CommandLineParser parser = new DefaultParser(); cl = parser.parse(opts, args); } catch (ParseException e) { System.err.format("Argument parsing failed: %s\n", e.getMessage()); HELP_FORMATTER.printHelp(ExportStandardIonResultsFromDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } if (cl.hasOption("help")) { HELP_FORMATTER.printHelp(ExportStandardIonResultsFromDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); return; } try (DB db = DB.openDBFromCLI(cl)) { List<String> chemicalNames = new ArrayList<>(); if (cl.hasOption(OPTION_CONSTRUCT)) { // Extract the chemicals in the pathway and their product masses, then look up info on those chemicals List<Pair<ChemicalAssociatedWithPathway, Double>> productMasses = Utils .extractMassesForChemicalsAssociatedWithConstruct(db, cl.getOptionValue(OPTION_CONSTRUCT)); for (Pair<ChemicalAssociatedWithPathway, Double> pair : productMasses) { chemicalNames.add(pair.getLeft().getChemical()); } } if (cl.hasOption(OPTION_CHEMICALS)) { chemicalNames.addAll(Arrays.asList(cl.getOptionValues(OPTION_CHEMICALS))); } if (chemicalNames.size() == 0) { System.err.format("No chemicals can be found from the input query.\n"); System.exit(-1); } List<String> standardIonHeaderFields = new ArrayList<String>() { { add(STANDARD_ION_HEADER_FIELDS.CHEMICAL.name()); add(STANDARD_ION_HEADER_FIELDS.BEST_ION_FROM_ALGO.name()); add(STANDARD_ION_HEADER_FIELDS.MANUAL_PICK.name()); add(STANDARD_ION_HEADER_FIELDS.AUTHOR.name()); add(STANDARD_ION_HEADER_FIELDS.DIAGNOSTIC_PLOTS.name()); add(STANDARD_ION_HEADER_FIELDS.NOTE.name()); } }; String outAnalysis; if (cl.hasOption(OPTION_OUTPUT_PREFIX)) { outAnalysis = cl.getOptionValue(OPTION_OUTPUT_PREFIX) + "." + TSV_FORMAT; } else { outAnalysis = String.join("-", chemicalNames) + "." + TSV_FORMAT; } File lcmsDir = new File(cl.getOptionValue(OPTION_DIRECTORY)); if (!lcmsDir.isDirectory()) { System.err.format("File at %s is not a directory\n", lcmsDir.getAbsolutePath()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } String plottingDirectory = cl.getOptionValue(OPTION_PLOTTING_DIR); TSVWriter<String, String> resultsWriter = new TSVWriter<>(standardIonHeaderFields); resultsWriter.open(new File(outAnalysis)); // For each chemical, create a TSV row and a corresponding diagnostic plot for (String chemicalName : chemicalNames) { List<String> graphLabels = new ArrayList<>(); List<Double> yMaxList = new ArrayList<>(); String outData = plottingDirectory + "/" + chemicalName + ".data"; String outImg = plottingDirectory + "/" + chemicalName + ".pdf"; // For each diagnostic plot, open a new file stream. try (FileOutputStream fos = new FileOutputStream(outData)) { List<StandardIonResult> getResultByChemicalName = StandardIonResult.getByChemicalName(db, chemicalName); if (getResultByChemicalName != null && getResultByChemicalName.size() > 0) { // PART 1: Get the best metlin ion across all standard ion results for a given chemical String bestGlobalMetlinIon = AnalysisHelper .scoreAndReturnBestMetlinIonFromStandardIonResults(getResultByChemicalName, new HashMap<>(), true, true); // PART 2: Plot all the graphs related to the chemical. The plots are structured as follows: // // Page 1: All graphs (water, MeOH, Yeast) for Global ion picked (best ion among ALL standard ion runs for // the given chemical) by the algorithm // Page 2: All graphs for M+H // Page 3: All graphs for Local ions picked (best ion within a SINGLE standard ion run) + negative controls // for Yeast. // // Each page is demarcated by a blank graph. // Arrange results based on media Map<String, List<StandardIonResult>> categories = StandardIonResult .categorizeListOfStandardWellsByMedia(db, getResultByChemicalName); // This set contains all the best metlin ions corresponding to all the standard ion runs. Set<String> bestLocalIons = new HashSet<>(); bestLocalIons.add(bestGlobalMetlinIon); bestLocalIons.add(DEFAULT_ION); for (StandardIonResult result : getResultByChemicalName) { bestLocalIons.add(result.getBestMetlinIon()); } // We sort the best local ions are follows: // 1) Global best ion spectra 2) M+H spectra 3) Local best ion spectra List<String> bestLocalIonsArray = new ArrayList<>(bestLocalIons); Collections.sort(bestLocalIonsArray, new Comparator<String>() { @Override public int compare(String o1, String o2) { if (o1.equals(bestGlobalMetlinIon) && !o2.equals(bestGlobalMetlinIon)) { return -1; } else if (o1.equals(DEFAULT_ION) && !o2.equals(bestGlobalMetlinIon)) { return -1; } else { return 1; } } }); // This variable stores the index of the array at which all the remaining spectra are contained in one // page. This happens right after the M+H ion spectra. Integer combineAllSpectraIntoPageThreeFromIndex = 0; for (int i = 0; i < bestLocalIonsArray.size(); i++) { if (bestLocalIonsArray.get(i).equals(DEFAULT_ION)) { combineAllSpectraIntoPageThreeFromIndex = i + 1; } } for (int i = 0; i < bestLocalIonsArray.size(); i++) { String ion = bestLocalIonsArray.get(i); for (Map.Entry<String, List<StandardIonResult>> mediaToListOfIonResults : categories .entrySet()) { for (StandardIonResult result : mediaToListOfIonResults.getValue()) { // For every standard ion result, we plot the best global metlin ion and M+H. These plots are in the // pages 1 and 2. For all page 3 (aka miscellaneous spectra), we only plot the best local ion // corresponding to it's spectra and not some other graph's spectra. In the below condition, // we reach the page 3 case with not the same best ion as the spectra, in which case we just continue // and not draw anything on the page. if (i >= combineAllSpectraIntoPageThreeFromIndex && !(result.getBestMetlinIon().equals(ion))) { continue; } StandardWell positiveWell = StandardWell.getInstance().getById(db, result.getStandardWellId()); String positiveControlChemical = positiveWell.getChemical(); ScanData<StandardWell> encapsulatedDataForPositiveControl = AnalysisHelper .getScanDataForWell(db, lcmsDir, positiveWell, positiveControlChemical, positiveControlChemical); Set<String> singletonSet = Collections.singleton(ion); String additionalInfo = generateAdditionalLabelInformation(positiveWell, result, ion); List<String> labels = AnalysisHelper .writeScanData(fos, lcmsDir, MAX_INTENSITY, encapsulatedDataForPositiveControl, false, false, singletonSet) .stream().map(label -> label + additionalInfo) .collect(Collectors.toList()); yMaxList.add(encapsulatedDataForPositiveControl.getMs1ScanResults() .getMaxIntensityForIon(ion)); List<String> negativeLabels = null; // Only do the negative control in the miscellaneous page (page 3) and if the well is in yeast media. if (mediaToListOfIonResults.getKey() .equals(StandardWell.MEDIA_TYPE.YEAST.name()) && (i >= combineAllSpectraIntoPageThreeFromIndex && (result.getBestMetlinIon().equals(ion)))) { //TODO: Change the representative negative well to one that displays the highest noise in the future. // For now, we just use the first index among the negative wells. int representativeIndex = 0; StandardWell representativeNegativeControlWell = StandardWell.getInstance() .getById(db, result.getNegativeWellIds().get(representativeIndex)); ScanData encapsulatedDataForNegativeControl = AnalysisHelper .getScanDataForWell(db, lcmsDir, representativeNegativeControlWell, positiveWell.getChemical(), representativeNegativeControlWell.getChemical()); String negativePlateAdditionalInfo = generateAdditionalLabelInformation( representativeNegativeControlWell, null, null); negativeLabels = AnalysisHelper.writeScanData(fos, lcmsDir, MAX_INTENSITY, encapsulatedDataForNegativeControl, false, false, singletonSet) .stream().map(label -> label + negativePlateAdditionalInfo) .collect(Collectors.toList()); yMaxList.add(encapsulatedDataForNegativeControl.getMs1ScanResults() .getMaxIntensityForIon(ion)); } graphLabels.addAll(labels); if (negativeLabels != null) { graphLabels.addAll(negativeLabels); } } } // Add a blank graph to demarcate pages. if (i < combineAllSpectraIntoPageThreeFromIndex) { graphLabels.addAll(AnalysisHelper.writeScanData(fos, lcmsDir, 0.0, BLANK_SCAN, false, false, new HashSet<>())); yMaxList.add(0.0d); } } // We need to pass the yMax values as an array to the Gnuplotter. Double fontScale = null; if (cl.hasOption(FONT_SCALE)) { try { fontScale = Double.parseDouble(cl.getOptionValue(FONT_SCALE)); } catch (IllegalArgumentException e) { System.err.format("Argument for font-scale must be a floating point number.\n"); System.exit(1); } } Double[] yMaxes = yMaxList.toArray(new Double[yMaxList.size()]); Gnuplotter plotter = fontScale == null ? new Gnuplotter() : new Gnuplotter(fontScale); plotter.plot2D(outData, outImg, graphLabels.toArray(new String[graphLabels.size()]), "time", null, "intensity", "pdf", null, null, yMaxes, outImg + ".gnuplot"); Map<String, String> row = new HashMap<>(); row.put(STANDARD_ION_HEADER_FIELDS.CHEMICAL.name(), chemicalName); row.put(STANDARD_ION_HEADER_FIELDS.BEST_ION_FROM_ALGO.name(), bestGlobalMetlinIon); row.put(STANDARD_ION_HEADER_FIELDS.DIAGNOSTIC_PLOTS.name(), outImg); resultsWriter.append(row); resultsWriter.flush(); } } } resultsWriter.flush(); resultsWriter.close(); } }
From source file:com.act.lcms.db.analysis.IonSearchAnalysis.java
public static void main(String[] args) throws Exception { Options opts = new Options(); for (Option.Builder b : OPTION_BUILDERS) { opts.addOption(b.build());//ww w .j av a 2s. c om } CommandLine cl = null; try { CommandLineParser parser = new DefaultParser(); cl = parser.parse(opts, args); } catch (ParseException e) { System.err.format("Argument parsing failed: %s\n", e.getMessage()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } if (cl.hasOption("help")) { HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); return; } File lcmsDir = new File(cl.getOptionValue(OPTION_DIRECTORY)); if (!lcmsDir.isDirectory()) { System.err.format("File at %s is not a directory\n", lcmsDir.getAbsolutePath()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } Double fontScale = null; if (cl.hasOption("font-scale")) { try { fontScale = Double.parseDouble(cl.getOptionValue("font-scale")); } catch (IllegalArgumentException e) { System.err.format("Argument for font-scale must be a floating point number.\n"); System.exit(1); } } try (DB db = DB.openDBFromCLI(cl)) { Set<String> includeIons = null; if (cl.hasOption("include-ions")) { String[] ionNames = cl.getOptionValues("include-ions"); includeIons = new HashSet<>(Arrays.asList(ionNames)); System.out.format("Including ions in search: %s\n", StringUtils.join(includeIons, ", ")); } Set<String> excludeIons = null; if (cl.hasOption("exclude-ions")) { String[] ionNames = cl.getOptionValues("exclude-ions"); excludeIons = new HashSet<>(Arrays.asList(ionNames)); System.out.format("Excluding ions from search: %s\n", StringUtils.join(excludeIons, ", ")); } Set<Integer> takeSamplesFromPlateIds = null; if (cl.hasOption(OPTION_FILTER_BY_PLATE_BARCODE)) { String[] plateBarcodes = cl.getOptionValues(OPTION_FILTER_BY_PLATE_BARCODE); System.out.format("Considering only sample wells in plates: %s\n", StringUtils.join(plateBarcodes, ", ")); takeSamplesFromPlateIds = new HashSet<>(plateBarcodes.length); for (String plateBarcode : plateBarcodes) { Plate p = Plate.getPlateByBarcode(db, plateBarcode); if (p == null) { System.err.format("WARNING: unable to find plate in DB with barcode %s\n", plateBarcode); } else { takeSamplesFromPlateIds.add(p.getId()); } } // Allow filtering on barcode even if we couldn't find any in the DB. } System.out.format("Loading/updating LCMS scan files into DB\n"); ScanFile.insertOrUpdateScanFilesInDirectory(db, lcmsDir); System.out.format("Processing LCMS scans\n"); Pair<List<LCMSWell>, Set<Integer>> positiveWellsAndPlateIds = Utils.extractWellsAndPlateIds(db, cl.getOptionValues(OPTION_STRAINS), cl.getOptionValues(OPTION_CONSTRUCTS), takeSamplesFromPlateIds, false); List<LCMSWell> positiveWells = positiveWellsAndPlateIds.getLeft(); if (positiveWells.size() == 0) { throw new RuntimeException("Found no LCMS wells for specified strains/constructs"); } // Only take negative samples from the plates where we found the positive samples. Pair<List<LCMSWell>, Set<Integer>> negativeWellsAndPlateIds = Utils.extractWellsAndPlateIds(db, cl.getOptionValues(OPTION_NEGATIVE_STRAINS), cl.getOptionValues(OPTION_NEGATIVE_CONSTRUCTS), positiveWellsAndPlateIds.getRight(), true); List<LCMSWell> negativeWells = negativeWellsAndPlateIds.getLeft(); if (negativeWells == null || negativeWells.size() == 0) { System.err.format("WARNING: no valid negative samples found in same plates as positive samples\n"); } // Extract the reference MZ that will be used in the LCMS trace processing. List<Pair<String, Double>> searchMZs = null; Set<CuratedChemical> standardChemicals = null; List<ChemicalAssociatedWithPathway> pathwayChems = null; if (cl.hasOption(OPTION_SEARCH_MZ)) { // Assume mz can be an FP number of a chemical name. String massStr = cl.getOptionValue(OPTION_SEARCH_MZ); Pair<String, Double> searchMZ = Utils.extractMassFromString(db, massStr); if (searchMZ != null) { searchMZs = Collections.singletonList(searchMZ); } standardChemicals = Utils.extractTargetsForWells(db, positiveWells); } else { CuratedChemical targetChemical = Utils.requireOneTarget(db, positiveWells); if (targetChemical == null) { throw new RuntimeException( "Unable to find a curated chemical entry for specified strains'/constructs' targets. " + "Please specify a chemical name or m/z explicitly or update the curated chemicals list in the DB."); } System.out.format("Using reference M/Z for positive target %s (%f)\n", targetChemical.getName(), targetChemical.getMass()); searchMZs = Collections.singletonList(Pair.of(targetChemical.getName(), targetChemical.getMass())); standardChemicals = Collections.singleton(targetChemical); } // Look up the standard by name, or use the target if none is specified. List<StandardWell> standardWells = null; if (cl.hasOption(OPTION_NO_STANDARD)) { System.err.format("WARNING: skipping standard comparison (no-standard option specified)\n"); standardWells = new ArrayList<>(0); } else if (cl.hasOption(OPTION_STANDARD_WELLS)) { String[] standardCoordinates = cl.getOptionValues(OPTION_STANDARD_WELLS); standardWells = new ArrayList<>(standardCoordinates.length); Plate standardPlate = Plate.getPlateByBarcode(db, cl.getOptionValue(OPTION_STANDARD_PLATE_BARCODE)); List<String> foundCoordinates = new ArrayList<>(standardCoordinates.length); for (String stringCoords : standardCoordinates) { Pair<Integer, Integer> coords = Utils.parsePlateCoordinates(stringCoords); StandardWell well = StandardWell.getInstance().getStandardWellsByPlateIdAndCoordinates(db, standardPlate.getId(), coords.getLeft(), coords.getRight()); if (well == null) { System.err.format("Unable to find standard well at %s [%s]\n", standardPlate.getBarcode(), stringCoords); continue; } standardWells.add(well); foundCoordinates.add(stringCoords); } System.out.format("Using explicitly specified standard wells %s [%s]\n", standardPlate.getBarcode(), StringUtils.join(foundCoordinates, ", ")); } else if (cl.hasOption(OPTION_STANDARD_NAME)) { String standardName = cl.getOptionValue(OPTION_STANDARD_NAME); System.out.format("Using explicitly specified standard %s\n", standardName); standardWells = Collections.singletonList(Utils.extractStandardWellFromPlate(db, cl.getOptionValue(OPTION_STANDARD_PLATE_BARCODE), standardName)); } else if (standardChemicals != null && standardChemicals.size() > 0) { // Default to using the target chemical(s) as a standard if none is specified. standardWells = new ArrayList<>(standardChemicals.size()); for (CuratedChemical c : standardChemicals) { String standardName = c.getName(); System.out.format("Searching for well containing standard %s\n", standardName); standardWells.add(Utils.extractStandardWellFromPlate(db, cl.getOptionValue(OPTION_STANDARD_PLATE_BARCODE), standardName)); } } boolean useFineGrainedMZ = cl.hasOption("fine-grained-mz"); boolean useSNR = cl.hasOption(OPTION_USE_SNR); /* Process the standard, positive, and negative wells, producing ScanData containers that will allow them to be * iterated over for graph writing. */ HashMap<Integer, Plate> plateCache = new HashMap<>(); Pair<List<ScanData<StandardWell>>, Double> allStandardScans = AnalysisHelper.processScans(db, lcmsDir, searchMZs, ScanData.KIND.STANDARD, plateCache, standardWells, useFineGrainedMZ, includeIons, excludeIons, useSNR); Pair<List<ScanData<LCMSWell>>, Double> allPositiveScans = AnalysisHelper.processScans(db, lcmsDir, searchMZs, ScanData.KIND.POS_SAMPLE, plateCache, positiveWells, useFineGrainedMZ, includeIons, excludeIons, useSNR); Pair<List<ScanData<LCMSWell>>, Double> allNegativeScans = AnalysisHelper.processScans(db, lcmsDir, searchMZs, ScanData.KIND.NEG_CONTROL, plateCache, negativeWells, useFineGrainedMZ, includeIons, excludeIons, useSNR); String fmt = "pdf"; String outImg = cl.getOptionValue(OPTION_OUTPUT_PREFIX) + "." + fmt; String outData = cl.getOptionValue(OPTION_OUTPUT_PREFIX) + ".data"; System.err.format("Writing combined scan data to %s and graphs to %s\n", outData, outImg); produceLCMSSearchPlots(lcmsDir, outData, outImg, allStandardScans, allPositiveScans, allNegativeScans, fontScale, useFineGrainedMZ, cl.hasOption(OPTION_USE_HEATMAP), useSNR); } }
From source file:com.act.lcms.db.analysis.IonDetectionAnalysis.java
public static void main(String[] args) throws Exception { Options opts = new Options(); for (Option.Builder b : OPTION_BUILDERS) { opts.addOption(b.build());//from ww w .j a v a 2 s . co m } CommandLine cl = null; try { CommandLineParser parser = new DefaultParser(); cl = parser.parse(opts, args); } catch (ParseException e) { System.err.format("Argument parsing failed: %s", e.getMessage()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } if (cl.hasOption("help")) { HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); return; } File lcmsDir = new File(cl.getOptionValue(OPTION_LCMS_FILE_DIRECTORY)); if (!lcmsDir.isDirectory()) { System.err.format("File at %s is not a directory", lcmsDir.getAbsolutePath()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } String plottingDirectory = cl.getOptionValue(OPTION_PLOTTING_DIR); // Get include and excluse ions from command line Set<String> includeIons; if (cl.hasOption(OPTION_INCLUDE_IONS)) { includeIons = new HashSet<>(Arrays.asList(cl.getOptionValues(OPTION_INCLUDE_IONS))); LOGGER.info("Including ions in search: %s", StringUtils.join(includeIons, ", ")); } else { includeIons = new HashSet<>(); includeIons.add(DEFAULT_ION); } try (DB db = DB.openDBFromCLI(cl)) { ScanFile.insertOrUpdateScanFilesInDirectory(db, lcmsDir); File inputPredictionCorpus = new File(cl.getOptionValue(OPTION_INPUT_PREDICTION_CORPUS)); Map<Double, Set<Pair<String, String>>> massChargeToChemicalAndIon = constructMassChargeToChemicalIonsFromInputFile( inputPredictionCorpus, includeIons, cl.hasOption(OPTION_LIST_OF_INCHIS_INPUT_FILE)); Pair<Set<Pair<String, Double>>, Map<String, Double>> values = constructFakeNameToMassChargeAndSetOfMassChargePairs( massChargeToChemicalAndIon.keySet()); Set<Pair<String, Double>> searchMZs = values.getLeft(); Map<String, Double> chemIDToMassCharge = values.getRight(); LOGGER.info("The number of mass charges are: %d", searchMZs.size()); Map<ScanData.KIND, List<LCMSWell>> wellTypeToLCMSWells = readInputExperimentalSetup(db, new File(cl.getOptionValue(OPTION_INPUT_POSITIVE_AND_NEGATIVE_CONTROL_WELLS_FILE))); // Get experimental setup ie. positive and negative wells from config file List<LCMSWell> positiveWells = wellTypeToLCMSWells.get(ScanData.KIND.POS_SAMPLE); List<LCMSWell> negativeWells = wellTypeToLCMSWells.get(ScanData.KIND.NEG_CONTROL); LOGGER.info("Number of positive wells is: %d", positiveWells.size()); LOGGER.info("Number of negative wells is: %d", negativeWells.size()); HashMap<Integer, Plate> plateCache = new HashMap<>(); String outputPrefix = cl.getOptionValue(OPTION_OUTPUT_PREFIX); IonDetectionAnalysis<LCMSWell> ionDetectionAnalysis = new IonDetectionAnalysis<LCMSWell>(lcmsDir, positiveWells, negativeWells, plottingDirectory, plateCache, searchMZs, db); ionDetectionAnalysis.runLCMSMiningAnalysisAndPlotResults(chemIDToMassCharge, massChargeToChemicalAndIon, outputPrefix, cl.hasOption(OPTION_NON_REPLICATE_ANALYSIS)); } }
From source file:com.act.lcms.db.analysis.StandardIonAnalysis.java
public static void main(String[] args) throws Exception { Options opts = new Options(); for (Option.Builder b : OPTION_BUILDERS) { opts.addOption(b.build());/*from ww w .j ava 2s. c o m*/ } CommandLine cl = null; try { CommandLineParser parser = new DefaultParser(); cl = parser.parse(opts, args); } catch (ParseException e) { System.err.format("Argument parsing failed: %s\n", e.getMessage()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } if (cl.hasOption("help")) { HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); return; } File lcmsDir = new File(cl.getOptionValue(OPTION_DIRECTORY)); if (!lcmsDir.isDirectory()) { System.err.format("File at %s is not a directory\n", lcmsDir.getAbsolutePath()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } try (DB db = DB.openDBFromCLI(cl)) { ScanFile.insertOrUpdateScanFilesInDirectory(db, lcmsDir); StandardIonAnalysis analysis = new StandardIonAnalysis(); HashMap<Integer, Plate> plateCache = new HashMap<>(); String plateBarcode = cl.getOptionValue(OPTION_STANDARD_PLATE_BARCODE); String inputChemicals = cl.getOptionValue(OPTION_STANDARD_CHEMICAL); String medium = cl.getOptionValue(OPTION_MEDIUM); // If standard chemical is specified, do standard LCMS ion selection analysis if (inputChemicals != null && !inputChemicals.equals("")) { String[] chemicals; if (!inputChemicals.contains(",")) { chemicals = new String[1]; chemicals[0] = inputChemicals; } else { chemicals = inputChemicals.split(","); } String outAnalysis = cl.getOptionValue(OPTION_OUTPUT_PREFIX) + "." + CSV_FORMAT; String plottingDirectory = cl.getOptionValue(OPTION_PLOTTING_DIR); String[] headerStrings = { "Molecule", "Plate Bar Code", "LCMS Detection Results" }; CSVPrinter printer = new CSVPrinter(new FileWriter(outAnalysis), CSVFormat.DEFAULT.withHeader(headerStrings)); for (String inputChemical : chemicals) { List<StandardWell> standardWells; Plate queryPlate = Plate.getPlateByBarcode(db, cl.getOptionValue(OPTION_STANDARD_PLATE_BARCODE)); if (plateBarcode != null && medium != null) { standardWells = analysis.getStandardWellsForChemicalInSpecificPlateAndMedium(db, inputChemical, queryPlate.getId(), medium); } else if (plateBarcode != null) { standardWells = analysis.getStandardWellsForChemicalInSpecificPlate(db, inputChemical, queryPlate.getId()); } else { standardWells = analysis.getStandardWellsForChemical(db, inputChemical); } if (standardWells.size() == 0) { throw new RuntimeException("Found no LCMS wells for " + inputChemical); } // Sort in descending order of media where MeOH and Water related media are promoted to the top and // anything derived from yeast media are demoted. Collections.sort(standardWells, new Comparator<StandardWell>() { @Override public int compare(StandardWell o1, StandardWell o2) { if (StandardWell.doesMediaContainYeastExtract(o1.getMedia()) && !StandardWell.doesMediaContainYeastExtract(o2.getMedia())) { return 1; } else { return 0; } } }); Map<StandardWell, StandardIonResult> wellToIonRanking = StandardIonAnalysis .getBestMetlinIonsForChemical(inputChemical, lcmsDir, db, standardWells, plottingDirectory); if (wellToIonRanking.size() != standardWells.size() && !cl.hasOption(OPTION_OVERRIDE_NO_SCAN_FILE_FOUND)) { throw new Exception("Could not find a scan file associated with one of the standard wells"); } for (StandardWell well : wellToIonRanking.keySet()) { LinkedHashMap<String, XZ> snrResults = wellToIonRanking.get(well).getAnalysisResults(); String snrRankingResults = ""; int numResultsToShow = 0; Plate plateForWellToAnalyze = Plate.getPlateById(db, well.getPlateId()); for (Map.Entry<String, XZ> ionToSnrAndTime : snrResults.entrySet()) { if (numResultsToShow > 3) { break; } String ion = ionToSnrAndTime.getKey(); XZ snrAndTime = ionToSnrAndTime.getValue(); snrRankingResults += String.format(ion + " (%.2f SNR at %.2fs); ", snrAndTime.getIntensity(), snrAndTime.getTime()); numResultsToShow++; } String[] resultSet = { inputChemical, plateForWellToAnalyze.getBarcode() + " " + well.getCoordinatesString() + " " + well.getMedia() + " " + well.getConcentration(), snrRankingResults }; printer.printRecord(resultSet); } } try { printer.flush(); printer.close(); } catch (IOException e) { System.err.println("Error while flushing/closing csv writer."); e.printStackTrace(); } } else { // Get the set of chemicals that includes the construct and all it's intermediates Pair<ConstructEntry, List<ChemicalAssociatedWithPathway>> constructAndPathwayChems = analysis .getChemicalsForConstruct(db, cl.getOptionValue(OPTION_CONSTRUCT)); System.out.format("Construct: %s\n", constructAndPathwayChems.getLeft().getCompositionId()); for (ChemicalAssociatedWithPathway pathwayChem : constructAndPathwayChems.getRight()) { System.out.format(" Pathway chem %s\n", pathwayChem.getChemical()); // Get all the standard wells for the pathway chemicals. These wells contain only the // the chemical added with controlled solutions (ie no organism or other chemicals in the // solution) List<StandardWell> standardWells; if (plateBarcode != null) { Plate queryPlate = Plate.getPlateByBarcode(db, cl.getOptionValue(OPTION_STANDARD_PLATE_BARCODE)); standardWells = analysis.getStandardWellsForChemicalInSpecificPlate(db, pathwayChem.getChemical(), queryPlate.getId()); } else { standardWells = analysis.getStandardWellsForChemical(db, pathwayChem.getChemical()); } for (StandardWell wellToAnalyze : standardWells) { List<StandardWell> negativeControls = analysis.getViableNegativeControlsForStandardWell(db, wellToAnalyze); Map<StandardWell, List<ScanFile>> allViableScanFiles = analysis .getViableScanFilesForStandardWells(db, wellToAnalyze, negativeControls); List<String> primaryStandardScanFileNames = new ArrayList<>(); for (ScanFile scanFile : allViableScanFiles.get(wellToAnalyze)) { primaryStandardScanFileNames.add(scanFile.getFilename()); } Plate plate = plateCache.get(wellToAnalyze.getPlateId()); if (plate == null) { plate = Plate.getPlateById(db, wellToAnalyze.getPlateId()); plateCache.put(plate.getId(), plate); } System.out.format(" Standard well: %s @ %s, '%s'%s%s\n", plate.getBarcode(), wellToAnalyze.getCoordinatesString(), wellToAnalyze.getChemical(), wellToAnalyze.getMedia() == null ? "" : String.format(" in %s", wellToAnalyze.getMedia()), wellToAnalyze.getConcentration() == null ? "" : String.format(" @ %s", wellToAnalyze.getConcentration())); System.out.format(" Scan files: %s\n", StringUtils.join(primaryStandardScanFileNames, ", ")); for (StandardWell negCtrlWell : negativeControls) { plate = plateCache.get(negCtrlWell.getPlateId()); if (plate == null) { plate = Plate.getPlateById(db, negCtrlWell.getPlateId()); plateCache.put(plate.getId(), plate); } List<String> negativeControlScanFileNames = new ArrayList<>(); for (ScanFile scanFile : allViableScanFiles.get(negCtrlWell)) { negativeControlScanFileNames.add(scanFile.getFilename()); } System.out.format(" Viable negative: %s @ %s, '%s'%s%s\n", plate.getBarcode(), negCtrlWell.getCoordinatesString(), negCtrlWell.getChemical(), negCtrlWell.getMedia() == null ? "" : String.format(" in %s", negCtrlWell.getMedia()), negCtrlWell.getConcentration() == null ? "" : String.format(" @ %s", negCtrlWell.getConcentration())); System.out.format(" Scan files: %s\n", StringUtils.join(negativeControlScanFileNames, ", ")); // TODO: do something useful with the standard wells and their scan files, and then stop all the printing. } } } } } }
From source file:com.act.lcms.db.analysis.PathwayProductAnalysis.java
public static void main(String[] args) throws Exception { Options opts = new Options(); for (Option.Builder b : OPTION_BUILDERS) { opts.addOption(b.build());/* www. ja va 2 s. c o m*/ } CommandLine cl = null; try { CommandLineParser parser = new DefaultParser(); cl = parser.parse(opts, args); } catch (ParseException e) { System.err.format("Argument parsing failed: %s\n", e.getMessage()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } if (cl.hasOption("help")) { HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); return; } File lcmsDir = new File(cl.getOptionValue(OPTION_DIRECTORY)); if (!lcmsDir.isDirectory()) { System.err.format("File at %s is not a directory\n", lcmsDir.getAbsolutePath()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } Double fontScale = null; if (cl.hasOption("font-scale")) { try { fontScale = Double.parseDouble(cl.getOptionValue("font-scale")); } catch (IllegalArgumentException e) { System.err.format("Argument for font-scale must be a floating point number.\n"); System.exit(1); } } try (DB db = DB.openDBFromCLI(cl)) { Set<Integer> takeSamplesFromPlateIds = null; if (cl.hasOption(OPTION_FILTER_BY_PLATE_BARCODE)) { String[] plateBarcodes = cl.getOptionValues(OPTION_FILTER_BY_PLATE_BARCODE); System.out.format("Considering only sample wells in plates: %s\n", StringUtils.join(plateBarcodes, ", ")); takeSamplesFromPlateIds = new HashSet<>(plateBarcodes.length); for (String plateBarcode : plateBarcodes) { Plate p = Plate.getPlateByBarcode(db, plateBarcode); if (p == null) { System.err.format("WARNING: unable to find plate in DB with barcode %s\n", plateBarcode); } else { takeSamplesFromPlateIds.add(p.getId()); } } // Allow filtering on barcode even if we couldn't find any in the DB. } System.out.format("Loading/updating LCMS scan files into DB\n"); ScanFile.insertOrUpdateScanFilesInDirectory(db, lcmsDir); System.out.format("Processing LCMS scans\n"); Pair<List<LCMSWell>, Set<Integer>> positiveWellsAndPlateIds = Utils.extractWellsAndPlateIds(db, cl.getOptionValues(OPTION_STRAINS), cl.getOptionValues(OPTION_CONSTRUCT), takeSamplesFromPlateIds, false); List<LCMSWell> positiveWells = positiveWellsAndPlateIds.getLeft(); if (positiveWells.size() == 0) { throw new RuntimeException("Found no LCMS wells for specified strains/constructs"); } // Only take negative samples from the plates where we found the positive samples. Pair<List<LCMSWell>, Set<Integer>> negativeWellsAndPlateIds = Utils.extractWellsAndPlateIds(db, cl.getOptionValues(OPTION_NEGATIVE_STRAINS), cl.getOptionValues(OPTION_NEGATIVE_CONSTRUCTS), positiveWellsAndPlateIds.getRight(), true); List<LCMSWell> negativeWells = negativeWellsAndPlateIds.getLeft(); if (negativeWells == null || negativeWells.size() == 0) { System.err.format("WARNING: no valid negative samples found in same plates as positive samples\n"); } // Extract the chemicals in the pathway and their product masses, then look up info on those chemicals List<Pair<ChemicalAssociatedWithPathway, Double>> productMasses = Utils .extractMassesForChemicalsAssociatedWithConstruct(db, cl.getOptionValue(OPTION_CONSTRUCT)); List<Pair<String, Double>> searchMZs = new ArrayList<>(productMasses.size()); List<ChemicalAssociatedWithPathway> pathwayChems = new ArrayList<>(productMasses.size()); for (Pair<ChemicalAssociatedWithPathway, Double> productMass : productMasses) { String chemName = productMass.getLeft().getChemical(); searchMZs.add(Pair.of(chemName, productMass.getRight())); pathwayChems.add(productMass.getLeft()); } System.out.format("Searching for intermediate/side-reaction products:\n"); for (Pair<String, Double> searchMZ : searchMZs) { System.out.format(" %s: %.3f\n", searchMZ.getLeft(), searchMZ.getRight()); } // Look up the standard by name. List<StandardWell> standardWells = new ArrayList<>(); if (cl.hasOption(OPTION_STANDARD_WELLS)) { Plate standardPlate = Plate.getPlateByBarcode(db, cl.getOptionValue(OPTION_STANDARD_PLATE_BARCODE)); Map<Integer, StandardWell> pathwayIdToStandardWell = extractStandardWellsFromOptionsList(db, pathwayChems, cl.getOptionValues(OPTION_STANDARD_WELLS), standardPlate); for (ChemicalAssociatedWithPathway c : pathwayChems) { // TODO: we can avoid this loop. StandardWell well = pathwayIdToStandardWell.get(c.getId()); if (well != null) { standardWells.add(well); } } } else { for (ChemicalAssociatedWithPathway c : pathwayChems) { String standardName = c.getChemical(); System.out.format("Searching for well containing standard %s\n", standardName); List<StandardWell> wells = StandardIonAnalysis.getStandardWellsForChemical(db, c.getChemical()); if (wells != null) { standardWells.addAll(wells); } } } boolean useFineGrainedMZ = cl.hasOption("fine-grained-mz"); boolean useSNR = cl.hasOption(OPTION_USE_SNR); /* Process the standard, positive, and negative wells, producing ScanData containers that will allow them to be * iterated over for graph writing. We do not need to specify granular includeIons and excludeIons since * this would not take advantage of our caching strategy which uses a list of metlin ions as an index. */ HashMap<Integer, Plate> plateCache = new HashMap<>(); Pair<List<ScanData<StandardWell>>, Double> allStandardScans = AnalysisHelper.processScans(db, lcmsDir, searchMZs, ScanData.KIND.STANDARD, plateCache, standardWells, useFineGrainedMZ, EMPTY_SET, EMPTY_SET, useSNR); Pair<List<ScanData<LCMSWell>>, Double> allPositiveScans = AnalysisHelper.processScans(db, lcmsDir, searchMZs, ScanData.KIND.POS_SAMPLE, plateCache, positiveWells, useFineGrainedMZ, EMPTY_SET, EMPTY_SET, useSNR); Pair<List<ScanData<LCMSWell>>, Double> allNegativeScans = AnalysisHelper.processScans(db, lcmsDir, searchMZs, ScanData.KIND.NEG_CONTROL, plateCache, negativeWells, useFineGrainedMZ, EMPTY_SET, EMPTY_SET, useSNR); String fmt = "pdf"; String outImg = cl.getOptionValue(OPTION_OUTPUT_PREFIX) + "." + fmt; String outData = cl.getOptionValue(OPTION_OUTPUT_PREFIX) + ".data"; String outAnalysis = cl.getOptionValue(OPTION_OUTPUT_PREFIX) + ".tsv"; System.err.format("Writing combined scan data to %s and graphs to %s\n", outData, outImg); String plottingDirectory = cl.getOptionValue(OPTION_PLOTTING_DIR); List<ScanData<LCMSWell>> posNegWells = new ArrayList<>(); posNegWells.addAll(allPositiveScans.getLeft()); posNegWells.addAll(allNegativeScans.getLeft()); Map<Integer, String> searchIons; if (cl.hasOption(OPTION_PATHWAY_SEARCH_IONS)) { searchIons = extractPathwayStepIons(pathwayChems, cl.getOptionValues(OPTION_PATHWAY_SEARCH_IONS), cl.getOptionValue(OPTION_SEARCH_ION, "M+H")); /* This is pretty lazy, but works with the existing API. Extract all selected ions for all search masses when * performing the scan, then filter down to the desired ions for the plot at the end. * TODO: specify the masses and scans per sample rather than batching everything together. It might be slower, * but it'll be clearer to read. */ } else { // We need to make sure that the standard metlin ion we choose is consistent with the ion modes of // the given positive, negative and standard scan files. For example, we should not pick a negative // metlin ion if all our available positive control scan files are in the positive ion mode. Map<Integer, Pair<Boolean, Boolean>> ionModes = new HashMap<>(); for (ChemicalAssociatedWithPathway chemical : pathwayChems) { boolean isPositiveScanPresent = false; boolean isNegativeScanPresent = false; for (ScanData<StandardWell> scan : allStandardScans.getLeft()) { if (chemical.getChemical().equals(scan.getWell().getChemical()) && chemical.getChemical().equals(scan.getTargetChemicalName())) { if (MS1.IonMode.valueOf( scan.getScanFile().getMode().toString().toUpperCase()) == MS1.IonMode.POS) { isPositiveScanPresent = true; } if (MS1.IonMode.valueOf( scan.getScanFile().getMode().toString().toUpperCase()) == MS1.IonMode.NEG) { isNegativeScanPresent = true; } } } for (ScanData<LCMSWell> scan : posNegWells) { if (chemical.getChemical().equals(scan.getWell().getChemical()) && chemical.getChemical().equals(scan.getTargetChemicalName())) { if (MS1.IonMode.valueOf( scan.getScanFile().getMode().toString().toUpperCase()) == MS1.IonMode.POS) { isPositiveScanPresent = true; } if (MS1.IonMode.valueOf( scan.getScanFile().getMode().toString().toUpperCase()) == MS1.IonMode.NEG) { isNegativeScanPresent = true; } } } ionModes.put(chemical.getId(), Pair.of(isPositiveScanPresent, isNegativeScanPresent)); } // Sort in descending order of media where MeOH and Water related media are promoted to the top and // anything derived from yeast media are demoted. We do this because we want to first process the water // and meoh media before processing the yeast media since the yeast media depends on the analysis of the former. Collections.sort(standardWells, new Comparator<StandardWell>() { @Override public int compare(StandardWell o1, StandardWell o2) { if (StandardWell.doesMediaContainYeastExtract(o1.getMedia()) && !StandardWell.doesMediaContainYeastExtract(o2.getMedia())) { return 1; } else { return 0; } } }); searchIons = extractPathwayStepIonsFromStandardIonAnalysis(pathwayChems, lcmsDir, db, standardWells, plottingDirectory, ionModes); } produceLCMSPathwayHeatmaps(lcmsDir, outData, outImg, outAnalysis, pathwayChems, allStandardScans, allPositiveScans, allNegativeScans, fontScale, cl.hasOption(OPTION_USE_HEATMAP), searchIons); } }
From source file:com.act.analysis.similarity.SubstructureSearch.java
public static void main(String[] args) throws Exception { Options opts = new Options(); for (Option.Builder b : OPTION_BUILDERS) { opts.addOption(b.build());//from w w w . j a v a2 s . c o m } CommandLine cl = null; try { CommandLineParser parser = new DefaultParser(); cl = parser.parse(opts, args); } catch (ParseException e) { System.err.format("Argument parsing failed: %s\n", e.getMessage()); HELP_FORMATTER.printHelp(SubstructureSearch.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } if (cl.hasOption("help")) { HELP_FORMATTER.printHelp(SubstructureSearch.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); return; } if (cl.hasOption(OPTION_LICENSE_FILE)) { LicenseManager.setLicenseFile(cl.getOptionValue(OPTION_LICENSE_FILE)); } List<String> searchOpts = Collections.emptyList(); if (cl.hasOption(OPTION_SEARCH_OPTIONS)) { searchOpts = Arrays.asList(cl.getOptionValues(OPTION_SEARCH_OPTIONS)); } // Make sure we can initialize correctly before opening any file handles for writing. SubstructureSearch matcher = new SubstructureSearch(); try { matcher.init(cl.getOptionValue(OPTION_QUERY), searchOpts); } catch (IllegalArgumentException e) { System.err.format("Unable to initialize substructure search. %s\n", e.getMessage()); HELP_FORMATTER.printHelp(SubstructureSearch.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } catch (MolFormatException e) { System.err.format("Invalid SMILES structure query. %s\n", e.getMessage()); HELP_FORMATTER.printHelp(SubstructureSearch.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } Pair<List<String>, Iterator<Map<String, String>>> iterPair = null; if (cl.hasOption(OPTION_INPUT_FILE)) { File inFile = new File(cl.getOptionValue(OPTION_INPUT_FILE)); if (!inFile.exists()) { System.err.format("File at %s does not exist", inFile.getAbsolutePath()); HELP_FORMATTER.printHelp(SubstructureSearch.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } iterPair = iterateOverTSV(inFile); } else if (cl.hasOption(OPTION_INPUT_DB)) { iterPair = iterateOverDB(cl.getOptionValue(OPTION_INPUT_DB_HOST, DEFAULT_HOST), Integer.parseInt(cl.getOptionValue(OPTION_INPUT_DB_HOST, DEFAULT_PORT)), cl.getOptionValue(OPTION_INPUT_DB)); } else { System.err.format("Must specify either input TSV file or input DB from which to read.\n"); HELP_FORMATTER.printHelp(SubstructureSearch.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } TSVWriter<String, String> writer = new TSVWriter<>(iterPair.getLeft()); writer.open(new File(cl.getOptionValue(OPTION_OUTPUT_FILE))); LOGGER.info("Seaching for substructure '%s'", cl.getOptionValue(OPTION_QUERY)); try { int rowNum = 0; while (iterPair.getRight().hasNext()) { Map<String, String> row = iterPair.getRight().next(); rowNum++; try { String inchi = row.get(FIELD_INCHI); Molecule target = null; try { target = MolImporter.importMol(inchi); } catch (Exception e) { LOGGER.warn("Skipping molecule %d due to exception: %s\n", rowNum, e.getMessage()); continue; } if (matcher.matchSubstructure(target)) { writer.append(row); writer.flush(); } else { // Don't output if not a match. LOGGER.debug("Found non-matching molecule: %s", inchi); } } catch (SearchException e) { LOGGER.error("Exception on input line %d: %s\n", rowNum, e.getMessage()); throw e; } } } finally { writer.close(); } LOGGER.info("Done with substructure search"); }
From source file:com.act.lcms.db.io.PrintConstructInfo.java
public static void main(String[] args) throws Exception { Options opts = new Options(); for (Option.Builder b : OPTION_BUILDERS) { opts.addOption(b.build());//from w ww. java 2s. c o m } CommandLine cl = null; try { CommandLineParser parser = new DefaultParser(); cl = parser.parse(opts, args); } catch (ParseException e) { System.err.format("Argument parsing failed: %s\n", e.getMessage()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } if (cl.hasOption("help")) { HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); return; } File lcmsDir = new File(cl.getOptionValue(OPTION_DIRECTORY)); if (!lcmsDir.isDirectory()) { System.err.format("File at %s is not a directory\n", lcmsDir.getAbsolutePath()); HELP_FORMATTER.printHelp(LoadPlateCompositionIntoDB.class.getCanonicalName(), HELP_MESSAGE, opts, null, true); System.exit(1); } try (DB db = DB.openDBFromCLI(cl)) { System.out.print("Loading/updating LCMS scan files into DB\n"); ScanFile.insertOrUpdateScanFilesInDirectory(db, lcmsDir); String construct = cl.getOptionValue(OPTION_CONSTRUCT); List<LCMSWell> lcmsWells = LCMSWell.getInstance().getByConstructID(db, construct); Collections.sort(lcmsWells, new Comparator<LCMSWell>() { @Override public int compare(LCMSWell o1, LCMSWell o2) { return o1.getId().compareTo(o2.getId()); } }); Set<String> uniqueMSIDs = new HashSet<>(); Map<Integer, Plate> platesById = new HashMap<>(); System.out.format("\n\n-- Construct %s --\n\n", construct); List<ChemicalAssociatedWithPathway> pathwayChems = ChemicalAssociatedWithPathway.getInstance() .getChemicalsAssociatedWithPathwayByConstructId(db, construct); System.out.print("Chemicals associated with pathway:\n"); System.out.format(" %-8s%-15s%-45s\n", "index", "kind", "chemical"); for (ChemicalAssociatedWithPathway chem : pathwayChems) { System.out.format(" %-8d%-15s%-45s\n", chem.getIndex(), chem.getKind(), chem.getChemical()); } System.out.print("\nLCMS wells:\n"); System.out.format(" %-15s%-6s%-15s%-15s%-15s\n", "barcode", "well", "msid", "fed", "lcms_count"); for (LCMSWell well : lcmsWells) { uniqueMSIDs.add(well.getMsid()); Plate p = platesById.get(well.getPlateId()); if (p == null) { // TODO: migrate Plate to be a subclass of BaseDBModel. p = Plate.getPlateById(db, well.getPlateId()); platesById.put(p.getId(), p); } String chem = well.getChemical(); List<ScanFile> scanFiles = ScanFile.getScanFileByPlateIDRowAndColumn(db, p.getId(), well.getPlateRow(), well.getPlateColumn()); System.out.format(" %-15s%-6s%-15s%-15s%-15d\n", p.getBarcode(), well.getCoordinatesString(), well.getMsid(), chem == null || chem.isEmpty() ? "--" : chem, scanFiles.size()); System.out.flush(); } List<Integer> plateIds = Arrays.asList(platesById.keySet().toArray(new Integer[platesById.size()])); Collections.sort(plateIds); System.out.print("\nAppears in plates:\n"); for (Integer id : plateIds) { Plate p = platesById.get(id); System.out.format(" %s: %s\n", p.getBarcode(), p.getName()); } List<String> msids = Arrays.asList(uniqueMSIDs.toArray(new String[uniqueMSIDs.size()])); Collections.sort(msids); System.out.format("\nMSIDS: %s\n", StringUtils.join(msids, ", ")); Set<String> availableNegativeControls = new HashSet<>(); for (Map.Entry<Integer, Plate> entry : platesById.entrySet()) { List<LCMSWell> wells = LCMSWell.getInstance().getByPlateId(db, entry.getKey()); for (LCMSWell well : wells) { if (!construct.equals(well.getComposition())) { availableNegativeControls.add(well.getComposition()); } } } // Print available standards for each step w/ plate barcodes and coordinates. System.out.format("\nAvailable Standards:\n"); Map<Integer, Plate> plateCache = new HashMap<>(); for (ChemicalAssociatedWithPathway chem : pathwayChems) { List<StandardWell> matchingWells = StandardWell.getInstance().getStandardWellsByChemical(db, chem.getChemical()); for (StandardWell well : matchingWells) { if (!plateCache.containsKey(well.getPlateId())) { Plate p = Plate.getPlateById(db, well.getPlateId()); plateCache.put(p.getId(), p); } } Map<Integer, List<StandardWell>> standardWellsByPlateId = new HashMap<>(); for (StandardWell well : matchingWells) { List<StandardWell> plateWells = standardWellsByPlateId.get(well.getPlateId()); if (plateWells == null) { plateWells = new ArrayList<>(); standardWellsByPlateId.put(well.getPlateId(), plateWells); } plateWells.add(well); } List<Pair<String, Integer>> plateBarcodes = new ArrayList<>(plateCache.size()); for (Plate p : plateCache.values()) { if (p.getBarcode() == null) { plateBarcodes.add(Pair.of("(no barcode)", p.getId())); } else { plateBarcodes.add(Pair.of(p.getBarcode(), p.getId())); } } Collections.sort(plateBarcodes); System.out.format(" %s:\n", chem.getChemical()); for (Pair<String, Integer> barcodePair : plateBarcodes) { // TODO: hoist this whole sorting/translation step into a utility class. List<StandardWell> wells = standardWellsByPlateId.get(barcodePair.getRight()); if (wells == null) { // Don't print plates that don't apply to this chemical, which can happen because we're caching the plates. continue; } Collections.sort(wells, new Comparator<StandardWell>() { @Override public int compare(StandardWell o1, StandardWell o2) { int c = o1.getPlateRow().compareTo(o2.getPlateRow()); if (c != 0) return c; return o1.getPlateColumn().compareTo(o2.getPlateColumn()); } }); List<String> descriptions = new ArrayList<>(wells.size()); for (StandardWell well : wells) { descriptions.add(String.format("%s in %s%s", well.getCoordinatesString(), well.getMedia(), well.getConcentration() == null ? "" : String.format(" c. %f", well.getConcentration()))); } System.out.format(" %s: %s\n", barcodePair.getLeft(), StringUtils.join(descriptions, ", ")); } } List<String> negativeControlStrains = Arrays .asList(availableNegativeControls.toArray(new String[availableNegativeControls.size()])); Collections.sort(negativeControlStrains); System.out.format("\nAvailable negative controls: %s\n", StringUtils.join(negativeControlStrains, ",")); System.out.print("\n----------\n"); System.out.print("\n\n"); } }
From source file:edu.umd.umiacs.clip.tools.math.Formatter.java
public static Pair<Double, Double> format(Pair<Double, Double> pair) { return Pair.of(format(pair.getLeft()), format(pair.getRight())); }
From source file:edu.umd.umiacs.clip.tools.math.CorrelationUtils.java
public static double tauAP(final double[] xUnsorted, final double[] yUnsorted) { Pair<double[], double[]> pairs = sort(xUnsorted, yUnsorted); double[] x = pairs.getLeft(); double[] y = pairs.getRight(); return (2 * range(0, x.length).parallel() .mapToDouble(i -> range(0, x.length).parallel().filter(j -> x[j] > x[i] && y[j] > y[i]).count() / (double) range(0, x.length).parallel().filter(j -> x[j] > x[i]).count()) .filter(Double::isFinite).sum() / (x.length - 1)) - 1; }
From source file:edu.umd.umiacs.clip.tools.math.CorrelationUtils.java
public static double tauGAP(final double[] xUnsorted, final double[] yUnsorted) { Pair<double[], double[]> pairs = sort(xUnsorted, yUnsorted); double[] x = pairs.getLeft(); double[] y = pairs.getRight(); return (2 * range(0, x.length).parallel() .mapToDouble(i -> range(0, x.length).parallel().filter(j -> x[j] > x[i] && y[j] > y[i]) .mapToDouble(j -> max(0, x[j] - x[i])).sum() / range(0, x.length).parallel().mapToDouble(j -> max(0, x[j] - x[i])).sum()) .filter(Double::isFinite).sum() / (x.length - 1)) - 1; }