Package net.sf.mzmine.util

Examples of net.sf.mzmine.util.Range


  public static final String lipidMapsDetailsAddress = "http://www.lipidmaps.org/data/LMSDRecord.php?LMID=";

  public String[] findCompounds(double mass, MZTolerance mzTolerance,
      int numOfResults, ParameterSet parameters) throws IOException {

    Range toleranceRange = mzTolerance.getToleranceRange(mass);

    String queryAddress = lipidMapsSearchAddress + "ExactMass="
        + toleranceRange.getAverage() + "&ExactMassOffSet="
        + (toleranceRange.getSize() / 2);

    URL queryURL = new URL(queryAddress);

    // Submit the query
    String queryResult = InetUtils.retrieveData(queryURL);
View Full Code Here


  private static final String ymdbEntryAddress = "http://www.ymdb.ca/compounds/";

  public String[] findCompounds(double mass, MZTolerance mzTolerance,
      int numOfResults, ParameterSet parameters) throws IOException {

    Range toleranceRange = mzTolerance.getToleranceRange(mass);

    String queryAddress = ymdbSeachAddress + "query_from="
        + toleranceRange.getMin() + "&query_to="
        + toleranceRange.getMax();

    URL queryURL = new URL(queryAddress);

    // Submit the query
    String queryResult = InetUtils.retrieveData(queryURL);
View Full Code Here

          if (sourcePeak == null) {

            // Create a new gap

            Range mzRange = mzTolerance.getToleranceRange(sourceRow
                .getAverageMZ());
            Range rtRange = rtTolerance.getToleranceRange(sourceRow
                .getAverageRT());

            Gap newGap = new Gap(newRow, dataFile, mzRange,
                rtRange, intTolerance);
View Full Code Here

      String visualizerType = (String) comboShow.getSelectedItem();
      int[] indexesRow = peaksInfoList.getSelectedRows();
      ChromatographicPeak[] selectedPeaks = new ChromatographicPeak[indexesRow.length];
      RawDataFile[] dataFiles = new RawDataFile[indexesRow.length];
      Range rtRange = null, mzRange = null;
      for (int i = 0; i < indexesRow.length; i++) {
        selectedPeaks[i] = listElementModel.getElementAt(indexesRow[i]);
        dataFiles[i] = selectedPeaks[i].getDataFile();

        if ((rtRange == null) || (mzRange == null)) {
          rtRange = dataFiles[i].getDataRTRange(1);
          mzRange = selectedPeaks[i].getRawDataPointsMZRange();
        } else {
          rtRange.extendRange(dataFiles[i].getDataRTRange(1));
          mzRange.extendRange(selectedPeaks[i]
              .getRawDataPointsMZRange());
        }
      }

      if (dataFiles.length == 0) {
        return;
      }

      if (visualizerType.equals("Chromatogram")) {

        // Label best peak with preferred identity.
        final ChromatographicPeak bestPeak = row.getBestPeak();
        final PeakIdentity peakIdentity = row
            .getPreferredPeakIdentity();
        final Map<ChromatographicPeak, String> labelMap = new HashMap<ChromatographicPeak, String>(
            1);
        if (bestPeak != null && peakIdentity != null) {

          labelMap.put(bestPeak, peakIdentity.getName());
        }

        TICVisualizerModule.showNewTICVisualizerWindow(dataFiles,
            selectedPeaks, labelMap, 1, PlotType.BASEPEAK, rtRange,
            mzRange);
        return;

      } else if (visualizerType.equals("Mass spectrum")) {
        for (int i = 0; i < selectedPeaks.length; i++) {
          SpectraVisualizerModule.showNewSpectrumWindow(dataFiles[i],
              selectedPeaks[i].getRepresentativeScanNumber());
        }
      } else if (visualizerType.equals("Peak in 2D")) {
        for (int i = 0; i < selectedPeaks.length; i++) {
          Range peakRTRange = selectedPeaks[i]
              .getRawDataPointsRTRange();
          Range peakMZRange = selectedPeaks[i]
              .getRawDataPointsMZRange();
          Range localRTRange = new Range(Math.max(0,
              peakRTRange.getMin() - peakRTRange.getSize()),
              peakRTRange.getMax() + peakRTRange.getSize());

          Range localMZRange = new Range(Math.max(0,
              peakMZRange.getMin() - peakMZRange.getSize()),
              peakMZRange.getMax() + peakMZRange.getSize());
          TwoDVisualizerModule.show2DVisualizerSetupDialog(
              dataFiles[i], localMZRange, localRTRange);
        }
      } else if (visualizerType.equals("Peak in 3D")) {
        for (int i = 0; i < selectedPeaks.length; i++) {
          Range peakRTRange = selectedPeaks[i]
              .getRawDataPointsRTRange();
          Range peakMZRange = selectedPeaks[i]
              .getRawDataPointsMZRange();
          Range localRTRange = new Range(Math.max(0,
              peakRTRange.getMin() - peakRTRange.getSize()),
              peakRTRange.getMax() + peakRTRange.getSize());

          Range localMZRange = new Range(Math.max(0,
              peakMZRange.getMin() - peakMZRange.getSize()),
              peakMZRange.getMax() + peakMZRange.getSize());
          ThreeDVisualizerModule.setupNew3DVisualizer(dataFiles[i],
              localMZRange, localRTRange);
        }
View Full Code Here

              double rt = info.predict(rt2);

              if (rt != -1) {

                Range mzRange = mzTolerance
                    .getToleranceRange(mz);
                Range rtRange = rtTolerance
                    .getToleranceRange(rt);

                Gap newGap = new Gap(newRow, datafile1,
                    mzRange, rtRange, intTolerance);
View Full Code Here

   */
  public ExtendedPeak(RawDataFile dataFile) {
    this.dataFile = dataFile;

    // Create a copy, not a reference
    rawDataPointsRTRange = new Range(dataFile.getDataRTRange(1));

    dataPointsMap = new Hashtable<Integer, DataPoint>();
  }
View Full Code Here

      // don't need the additional data provided by the MzPeak
      SimpleDataPoint newDataPoint = new SimpleDataPoint(mzPeak);
      dataPointsMap.put(allScanNumbers[i], newDataPoint);

      if (i == 0) {
        rawDataPointsIntensityRange = new Range(mzPeak.getIntensity());
        rawDataPointsMZRange = new Range(mzPeak.getMZ());
      } else {
        rawDataPointsIntensityRange.extendRange(mzPeak.getIntensity());
        rawDataPointsMZRange.extendRange(mzPeak.getMZ());
      }
View Full Code Here

            "No peak is selected");
        return;
      }

      ChromatographicPeak[] peaks = selectedRow.getPeaks();
      Range rtRange = peakList.getRowsRTRange();
      Range mzRange = null;

      for (ChromatographicPeak p : peaks) {
        if (mzRange == null) {
          mzRange = p.getRawDataPointsMZRange();
        } else {
          mzRange.extendRange(p.getRawDataPointsMZRange());
        }
      }

      // Label best peak with preferred identity.
      final ChromatographicPeak bestPeak = selectedRow.getBestPeak();
View Full Code Here

  private ChromatographicPeak fillGap(PeakListRow row, RawDataFile column) {

    SameRangePeak newPeak = new SameRangePeak(column);

    Range mzRange = null, rtRange = null;

    // Check the peaks for selected data files
    for (RawDataFile dataFile : row.getRawDataFiles()) {
      ChromatographicPeak peak = row.getPeak(dataFile);
      if (peak == null)
        continue;
      if ((mzRange == null) || (rtRange == null)) {
        mzRange = new Range(peak.getRawDataPointsMZRange());
        rtRange = new Range(peak.getRawDataPointsRTRange());
      } else {
        mzRange.extendRange(peak.getRawDataPointsMZRange());
        rtRange.extendRange(peak.getRawDataPointsRTRange());
      }
    }

    assert mzRange != null;
    assert rtRange != null;

    Range mzRangeWithTol = new Range(mzTolerance.getToleranceRange(mzRange));

    // Get scan numbers
    int[] scanNumbers = column.getScanNumbers(1, rtRange);

    boolean dataPointFound = false;

    for (int scanNumber : scanNumbers) {

      if (isCanceled())
        return null;

      // Get next scan
      Scan scan = column.getScan(scanNumber);

      // Find most intense m/z peak
      DataPoint basePeak = ScanUtils.findBasePeak(scan, mzRangeWithTol);

      if (basePeak != null) {
        if (basePeak.getIntensity() > 0)
          dataPointFound = true;
        newPeak.addDatapoint(scan.getScanNumber(), basePeak);
      } else {
        DataPoint fakeDataPoint = new SimpleDataPoint(
            mzRangeWithTol.getAverage(), 0);
        newPeak.addDatapoint(scan.getScanNumber(), fakeDataPoint);
      }

    }
View Full Code Here

      Number minValue = format.parse(minString);
      Number maxValue = format.parse(maxString);

      if ((minValue == null) || (maxValue == null))
        return null;
      return new Range(minValue.doubleValue(), maxValue.doubleValue());

    } catch (Exception e) {
      return null;
    }
  }
View Full Code Here

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