Examples with KovatsIndex net.sf.mzmine.modules.tools.kovats.KovatsValues.KovatsIndex used on opensource projects

Example 6 with KovatsIndex

use of net.sf.mzmine.modules.tools.kovats.KovatsValues.KovatsIndex in project mzmine2 by mzmine.

the class KovatsIndexExtractionDialog method handleKovatsSelectionChange.

/**
 * Kovats list selection has changed
 */
private void handleKovatsSelectionChange() {
    updateParameterSetFromComponents();
    // keep rt values
    StringBuilder s = new StringBuilder();
    int i = 0;
    double lastRT = 0;
    for (KovatsIndex ki : selectedKovats) {
        Double rt = lastRT + 1;
        if (parsedValues != null)
            rt = parsedValues.getOrDefault(ki, rt);
        s.append(ki.name() + ":" + rtFormat.format(rt) + ",");
        i++;
        lastRT = rt;
    }
    valuesComponent.setText(s.toString());
    kovatsValuesChanged();
}

Example 7 with KovatsIndex

use of net.sf.mzmine.modules.tools.kovats.KovatsValues.KovatsIndex in project mzmine2 by mzmine.

the class KovatsIndexExtractionDialog method saveToFile.

private synchronized void saveToFile() {
    // need to parse
    if (!parseValues()) {
        logger.log(Level.WARNING, "Parsing of Kovats values failed (text box). Maybe you have to select more markers: " + MIN_MARKERS + " (at least)");
        return;
    }
    final TreeMap<KovatsIndex, Double> values = parsedValues;
    File lastFile = parameterSet.getParameter(KovatsIndexExtractionParameters.lastSavedFile).getValue();
    JFileChooser chooser = new JFileChooser();
    FileNameExtensionFilter ff = new FileNameExtensionFilter("Comma-separated values", "csv");
    chooser.addChoosableFileFilter(ff);
    chooser.setFileFilter(ff);
    if (lastFile != null)
        chooser.setSelectedFile(lastFile);
    if (chooser.showSaveDialog(this) == JFileChooser.APPROVE_OPTION) {
        File f = chooser.getSelectedFile();
        // set last file
        setLastFile(f);
        f = FileAndPathUtil.getRealFilePath(f, "csv");
        try {
            // save to file in GNPS GC format
            String exp = getCsvTable(values);
            if (TxtWriter.write(exp, f, false))
                saveFileListener.accept(f);
        } catch (Exception e) {
            logger.log(Level.WARNING, "Error while saving Kovats file to " + f.getAbsolutePath(), e);
        }
    }
}