Examples with SpectrumAnnotator com.compomics.util.experiment.identification.spectrum_annotation.SpectrumAnnotator used on opensource projects

Example 1 with SpectrumAnnotator

use of com.compomics.util.experiment.identification.spectrum_annotation.SpectrumAnnotator in project peptide-shaker by compomics.

the class OverviewPanel method updateSpectrum.

/**
 * Update the spectrum to the currently selected PSM.
 *
 * @param row the row index of the PSM
 * @param resetMzRange if true the mz range is reset, if false the current
 * zoom range is kept
 */
private void updateSpectrum(int row, boolean resetMzRange) {
    if (row != -1) {
        this.setCursor(new java.awt.Cursor(java.awt.Cursor.WAIT_CURSOR));
        SelfUpdatingTableModel tableModel = (SelfUpdatingTableModel) psmTable.getModel();
        int psmIndex = tableModel.getViewIndex(row);
        long spectrumMatchKey = psmKeys[psmIndex];
        if (displaySpectrum) {
            SpectrumProvider spectrumProvider = peptideShakerGUI.getSpectrumProvider();
            SpectrumMatch spectrumMatch = peptideShakerGUI.getIdentification().getSpectrumMatch(spectrumMatchKey);
            String spectrumFile = spectrumMatch.getSpectrumFile();
            String spectrumTitle = spectrumMatch.getSpectrumTitle();
            Spectrum currentSpectrum = spectrumProvider.getSpectrum(spectrumFile, spectrumTitle);
            if (currentSpectrum != null && currentSpectrum.getNPeaks() > 0) {
                boolean newMax = false;
                if (resetMzRange) {
                    lastMzMaximum = 0;
                }
                if (peptideShakerGUI.getSelectedPeptideKey() != NO_KEY) {
                    double newMaximum = currentSpectrum.getMaxMz();
                    if (lastMzMaximum < newMaximum) {
                        lastMzMaximum = newMaximum;
                        newMax = true;
                    }
                }
                double lowerMzZoomRange = 0;
                double upperMzZoomRange = lastMzMaximum;
                if (spectrumPanel != null && spectrumPanel.getXAxisZoomRangeLowerValue() != 0 && !newMax) {
                    // @TODO: sometimes the range is reset when is should not be...
                    lowerMzZoomRange = spectrumPanel.getXAxisZoomRangeLowerValue();
                    upperMzZoomRange = spectrumPanel.getXAxisZoomRangeUpperValue();
                }
                // add the data to the spectrum panel
                Precursor precursor = currentSpectrum.getPrecursor();
                spectrumPanel = new SpectrumPanel(currentSpectrum.mz, currentSpectrum.intensity, precursor.mz, Charge.toString(spectrumMatch.getBestPeptideAssumption().getIdentificationCharge()), "", 40, false, false, false, 2, false);
                spectrumPanel.setKnownMassDeltas(peptideShakerGUI.getCurrentMassDeltas());
                spectrumPanel.setDeltaMassWindow(peptideShakerGUI.getIdentificationParameters().getAnnotationParameters().getFragmentIonAccuracy());
                spectrumPanel.setBorder(null);
                spectrumPanel.setDataPointAndLineColor(peptideShakerGUI.getUtilitiesUserParameters().getSpectrumAnnotatedPeakColor(), 0);
                spectrumPanel.setPeakWaterMarkColor(peptideShakerGUI.getUtilitiesUserParameters().getSpectrumBackgroundPeakColor());
                spectrumPanel.setPeakWidth(peptideShakerGUI.getUtilitiesUserParameters().getSpectrumAnnotatedPeakWidth());
                spectrumPanel.setBackgroundPeakWidth(peptideShakerGUI.getUtilitiesUserParameters().getSpectrumBackgroundPeakWidth());
                // get the spectrum annotations
                PeptideAssumption peptideAssumption = spectrumMatch.getBestPeptideAssumption();
                Peptide currentPeptide = peptideAssumption.getPeptide();
                PeptideSpectrumAnnotator spectrumAnnotator = new PeptideSpectrumAnnotator();
                AnnotationParameters annotationParameters = peptideShakerGUI.getIdentificationParameters().getAnnotationParameters();
                SequenceProvider sequenceProvider = peptideShakerGUI.getSequenceProvider();
                IdentificationParameters identificationParameters = peptideShakerGUI.getIdentificationParameters();
                ModificationParameters modificationParameters = identificationParameters.getSearchParameters().getModificationParameters();
                SequenceMatchingParameters modificationSequenceMatchingParameters = identificationParameters.getModificationLocalizationParameters().getSequenceMatchingParameters();
                SpecificAnnotationParameters specificAnnotationParameters = peptideShakerGUI.getSpecificAnnotationParameters(spectrumFile, spectrumTitle, peptideAssumption);
                IonMatch[] annotations = spectrumAnnotator.getSpectrumAnnotation(annotationParameters, specificAnnotationParameters, spectrumFile, spectrumTitle, currentSpectrum, currentPeptide, modificationParameters, sequenceProvider, modificationSequenceMatchingParameters);
                // @TODO: the selection of the peak to annotate should be done outside the spectrum panel
                spectrumPanel.setAnnotations(SpectrumAnnotator.getSpectrumAnnotation(annotations), annotationParameters.getTiesResolution() == SpectrumAnnotator.TiesResolution.mostIntense);
                spectrumPanel.rescale(lowerMzZoomRange, upperMzZoomRange);
                // show all or just the annotated peaks
                spectrumPanel.showAnnotatedPeaksOnly(!annotationParameters.showAllPeaks());
                spectrumPanel.setYAxisZoomExcludesBackgroundPeaks(annotationParameters.yAxisZoomExcludesBackgroundPeaks());
                Integer forwardIon = peptideShakerGUI.getIdentificationParameters().getSearchParameters().getForwardIons().get(0);
                Integer rewindIon = peptideShakerGUI.getIdentificationParameters().getSearchParameters().getRewindIons().get(0);
                // add de novo sequencing
                spectrumPanel.addAutomaticDeNovoSequencing(currentPeptide, annotations, forwardIon, rewindIon, annotationParameters.getDeNovoCharge(), annotationParameters.showForwardIonDeNovoTags(), annotationParameters.showRewindIonDeNovoTags(), false, modificationParameters, sequenceProvider, modificationSequenceMatchingParameters);
                // add the spectrum panel to the frame
                spectrumJPanel.removeAll();
                spectrumJPanel.add(spectrumPanel);
                spectrumJPanel.revalidate();
                spectrumJPanel.repaint();
                // create and display the fragment ion table
                ArrayList<IonMatch[]> allAnnotations = getAnnotationsForAllSelectedSpectra();
                DisplayParameters displayParameters = peptideShakerGUI.getDisplayParameters();
                if (!displayParameters.useIntensityIonTable()) {
                    fragmentIonsJScrollPane.setViewportView(new FragmentIonTable(currentPeptide, allAnnotations, specificAnnotationParameters.getFragmentIonTypes(), specificAnnotationParameters.getNeutralLossesMap(), specificAnnotationParameters.getSelectedCharges().contains(1), specificAnnotationParameters.getSelectedCharges().contains(2), modificationParameters, sequenceProvider, modificationSequenceMatchingParameters));
                } else {
                    ArrayList<Spectrum> spectra = Arrays.stream(getSelectedPsmKeys()).mapToObj(key -> peptideShakerGUI.getIdentification().getSpectrumMatch(key)).map(selectedMatch -> spectrumProvider.getSpectrum(selectedMatch.getSpectrumFile(), selectedMatch.getSpectrumTitle())).collect(Collectors.toCollection(ArrayList::new));
                    fragmentIonsJScrollPane.setViewportView(new FragmentIonTable(currentPeptide, allAnnotations, spectra, specificAnnotationParameters.getFragmentIonTypes(), specificAnnotationParameters.getNeutralLossesMap(), specificAnnotationParameters.getSelectedCharges().contains(1), specificAnnotationParameters.getSelectedCharges().contains(2), modificationParameters, sequenceProvider, modificationSequenceMatchingParameters));
                }
                // create the sequence fragment ion view
                secondarySpectrumPlotsJPanel.removeAll();
                sequenceFragmentationPanel = new SequenceFragmentationPanel(peptideShakerGUI.getDisplayFeaturesGenerator().getTaggedPeptideSequence(spectrumMatch, false, false, true), annotations, true, peptideShakerGUI.getIdentificationParameters().getSearchParameters().getModificationParameters(), forwardIon, rewindIon);
                sequenceFragmentationPanel.setMinimumSize(new Dimension(sequenceFragmentationPanel.getPreferredSize().width, sequenceFragmentationPanel.getHeight()));
                sequenceFragmentationPanel.setOpaque(true);
                sequenceFragmentationPanel.setBackground(Color.WHITE);
                secondarySpectrumPlotsJPanel.add(sequenceFragmentationPanel);
                // create the intensity histograms
                intensityHistogram = new IntensityHistogram(annotations, currentSpectrum, annotationParameters.getAnnotationIntensityLimit());
                secondarySpectrumPlotsJPanel.add(intensityHistogram);
                // create the miniature mass error plot
                massErrorPlot = new MassErrorPlot(annotations, currentSpectrum, specificAnnotationParameters.getFragmentIonAccuracy(), peptideShakerGUI.getIdentificationParameters().getSearchParameters().getFragmentAccuracyType() == SearchParameters.MassAccuracyType.PPM);
                if (massErrorPlot.getNumberOfDataPointsInPlot() > 0) {
                    secondarySpectrumPlotsJPanel.add(massErrorPlot);
                }
                // update the UI
                secondarySpectrumPlotsJPanel.revalidate();
                secondarySpectrumPlotsJPanel.repaint();
                // update the bubble plot
                updateBubblePlot();
                // disable the spectrum tab if more than two psms are selected
                spectrumJTabbedPane.setEnabledAt(2, psmTable.getSelectedRowCount() <= 2);
                peptideShakerGUI.enableSpectrumExport(psmTable.getSelectedRowCount() <= 2);
                // move to the bubble plot tab if more than two psms are selected and the spectrum tab was selected
                if (psmTable.getSelectedRowCount() > 2 && spectrumJTabbedPane.getSelectedIndex() == 2) {
                    spectrumJTabbedPane.setSelectedIndex(1);
                }
                if (psmTable.getSelectedRowCount() > 2) {
                    spectrumJTabbedPane.setToolTipTextAt(2, "Available for single or double spectrum selection only");
                } else {
                    spectrumJTabbedPane.setToolTipTextAt(2, null);
                }
                // update the panel border title
                updateSpectrumPanelBorderTitle(currentSpectrum);
                spectrumMainPanel.revalidate();
                spectrumMainPanel.repaint();
            }
        }
        this.setCursor(new java.awt.Cursor(java.awt.Cursor.DEFAULT_CURSOR));
    } else {
        // nothing to display, empty previous results
        spectrumJPanel.removeAll();
        spectrumJPanel.revalidate();
        spectrumJPanel.repaint();
        secondarySpectrumPlotsJPanel.removeAll();
        secondarySpectrumPlotsJPanel.revalidate();
        secondarySpectrumPlotsJPanel.repaint();
        fragmentIonsJScrollPane.setViewportView(null);
        fragmentIonsJScrollPane.revalidate();
        fragmentIonsJScrollPane.repaint();
        bubbleJPanel.removeAll();
        bubbleJPanel.revalidate();
        bubbleJPanel.repaint();
        ((TitledBorder) spectrumMainPanel.getBorder()).setTitle(PeptideShakerGUI.TITLED_BORDER_HORIZONTAL_PADDING + "Spectrum & Fragment Ions" + PeptideShakerGUI.TITLED_BORDER_HORIZONTAL_PADDING);
        spectrumMainPanel.repaint();
    }
}