use of net.sf.mzmine.datamodel.Feature.FeatureStatus in project mzmine2 by mzmine.
the class PeakStatusCellRenderer method getTableCellRendererComponent.
/**
* @see javax.swing.table.TableCellRenderer#getTableCellRendererComponent(javax.swing.JTable,
* java.lang.Object, boolean, boolean, int, int)
*/
public Component getTableCellRendererComponent(JTable table, Object value, boolean isSelected, boolean hasFocus, int row, int column) {
JPanel newPanel = new JPanel();
newPanel.setLayout(new OverlayLayout(newPanel));
Color bgColor;
if (isSelected)
bgColor = table.getSelectionBackground();
else
bgColor = table.getBackground();
newPanel.setBackground(bgColor);
if (hasFocus) {
Border border = null;
if (isSelected)
border = UIManager.getBorder("Table.focusSelectedCellHighlightBorder");
if (border == null)
border = UIManager.getBorder("Table.focusCellHighlightBorder");
/*
* The "border.getBorderInsets(newPanel) != null" is a workaround for OpenJDK 1.6.0 bug,
* otherwise setBorder() may throw a NullPointerException
*/
if ((border != null) && (border.getBorderInsets(newPanel) != null)) {
newPanel.setBorder(border);
}
}
if (value != null) {
FeatureStatus status = (FeatureStatus) value;
switch(status) {
case DETECTED:
newPanel.add(greenCircle);
break;
case ESTIMATED:
newPanel.add(yellowCircle);
break;
case MANUAL:
newPanel.add(orangeCircle);
break;
default:
newPanel.add(redCircle);
break;
}
newPanel.setToolTipText(status.toString());
} else {
newPanel.add(redCircle);
}
return newPanel;
}
use of net.sf.mzmine.datamodel.Feature.FeatureStatus in project mzmine2 by mzmine.
the class MzTabImportTask method importSmallMolecules.
private void importSmallMolecules(PeakList newPeakList, MZTabFile mzTabFile, Map<Integer, RawDataFile> rawDataFiles) {
SortedMap<Integer, Assay> assayMap = mzTabFile.getMetadata().getAssayMap();
Collection<SmallMolecule> smallMolecules = mzTabFile.getSmallMolecules();
// Loop through SML data
String formula, description, database, url = "";
double mzExp = 0, abundance = 0, peak_mz = 0, peak_rt = 0, peak_height = 0, rtValue = 0;
// int charge = 0;
int rowCounter = 0;
for (SmallMolecule smallMolecule : smallMolecules) {
// Stop the process if cancel() was called
if (isCanceled())
return;
rowCounter++;
formula = smallMolecule.getChemicalFormula();
// smile = smallMolecule.getSmiles();
// inchiKey = smallMolecule.getInchiKey();
description = smallMolecule.getDescription();
// species = smallMolecule.getSpecies();
database = smallMolecule.getDatabase();
if (smallMolecule.getURI() != null) {
url = smallMolecule.getURI().toString();
}
String identifier = smallMolecule.getIdentifier().toString();
SplitList<Double> rt = smallMolecule.getRetentionTime();
if (smallMolecule.getExpMassToCharge() != null) {
mzExp = smallMolecule.getExpMassToCharge();
}
// Calculate average RT if multiple values are available
if (rt != null && !rt.isEmpty()) {
rtValue = DoubleMath.mean(rt);
}
if ((url != null) && (url.equals("null"))) {
url = null;
}
if (identifier.equals("null")) {
identifier = null;
}
if (description == null && identifier != null) {
description = identifier;
}
// Add shared information to row
SimplePeakListRow newRow = new SimplePeakListRow(rowCounter);
newRow.setAverageMZ(mzExp);
newRow.setAverageRT(rtValue);
if (description != null) {
SimplePeakIdentity newIdentity = new SimplePeakIdentity(description, formula, database, identifier, url);
newRow.addPeakIdentity(newIdentity, false);
}
// Add raw data file entries to row
for (Entry<Integer, RawDataFile> rawDataEntry : rawDataFiles.entrySet()) {
RawDataFile rawData = rawDataEntry.getValue();
Assay dataFileAssay = assayMap.get(rawDataEntry.getKey());
abundance = 0;
peak_mz = 0;
peak_rt = 0;
peak_height = 0;
if (smallMolecule.getAbundanceColumnValue(dataFileAssay) != null) {
abundance = smallMolecule.getAbundanceColumnValue(dataFileAssay);
}
if (smallMolecule.getOptionColumnValue(dataFileAssay, "peak_mz") != null) {
peak_mz = Double.parseDouble(smallMolecule.getOptionColumnValue(dataFileAssay, "peak_mz"));
} else {
peak_mz = mzExp;
}
if (smallMolecule.getOptionColumnValue(dataFileAssay, "peak_rt") != null) {
peak_rt = Double.parseDouble(smallMolecule.getOptionColumnValue(dataFileAssay, "peak_rt"));
} else {
peak_rt = rtValue;
}
if (smallMolecule.getOptionColumnValue(dataFileAssay, "peak_height") != null) {
peak_height = Double.parseDouble(smallMolecule.getOptionColumnValue(dataFileAssay, "peak_height"));
} else {
peak_height = 0.0;
}
int[] scanNumbers = {};
DataPoint[] finalDataPoint = new DataPoint[1];
finalDataPoint[0] = new SimpleDataPoint(peak_mz, peak_height);
int representativeScan = 0;
int fragmentScan = 0;
int[] allFragmentScans = new int[] { 0 };
Range<Double> finalRTRange = Range.singleton(peak_rt);
Range<Double> finalMZRange = Range.singleton(peak_mz);
Range<Double> finalIntensityRange = Range.singleton(peak_height);
FeatureStatus status = FeatureStatus.DETECTED;
Feature peak = new SimpleFeature(rawData, peak_mz, peak_rt, peak_height, abundance, scanNumbers, finalDataPoint, status, representativeScan, fragmentScan, allFragmentScans, finalRTRange, finalMZRange, finalIntensityRange);
if (abundance > 0) {
newRow.addPeak(rawData, peak);
}
}
// Add row to feature list
newPeakList.addRow(newRow);
}
}
use of net.sf.mzmine.datamodel.Feature.FeatureStatus in project mzmine2 by mzmine.
the class PeakListOpenHandler_2_5 method endElement.
/**
* @see org.xml.sax.helpers.DefaultHandler#endElement(java.lang.String, java.lang.String,
* java.lang.String)
*/
@Override
public void endElement(String namespaceURI, String sName, String qName) throws SAXException {
if (canceled)
throw new SAXException("Parsing canceled");
// <NAME>
if (qName.equals(PeakListElementName_2_5.PEAKLIST_NAME.getElementName())) {
name = getTextOfElement();
logger.info("Loading feature list: " + name);
peakListName = name;
}
// <PEAKLIST_DATE>
if (qName.equals(PeakListElementName_2_5.PEAKLIST_DATE.getElementName())) {
dateCreated = getTextOfElement();
}
// <QUANTITY>
if (qName.equals(PeakListElementName_2_5.QUANTITY.getElementName())) {
String text = getTextOfElement();
totalRows = Integer.parseInt(text);
}
// <RAW_FILE>
if (qName.equals(PeakListElementName_2_5.RAWFILE.getElementName())) {
rawDataFileID = getTextOfElement();
RawDataFile dataFile = dataFilesIDMap.get(rawDataFileID);
if (dataFile == null) {
throw new SAXException("Cannot open feature list, because raw data file " + rawDataFileID + " is missing.");
}
currentPeakListDataFiles.add(dataFile);
}
// <SCAN_ID>
if (qName.equals(PeakListElementName_2_5.SCAN_ID.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
scanNumbers = new int[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
scanNumbers[i] = dataInputStream.readInt();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <REPRESENTATIVE_SCAN>
if (qName.equals(PeakListElementName_2_5.REPRESENTATIVE_SCAN.getElementName())) {
representativeScan = Integer.valueOf(getTextOfElement());
}
// <FRAGMENT_SCAN>
if (qName.equals(PeakListElementName_2_5.FRAGMENT_SCAN.getElementName())) {
fragmentScan = Integer.valueOf(getTextOfElement());
}
// <All_MS2_FRAGMENT_SCANS>
if (qName.equals(PeakListElementName_2_5.ALL_MS2_FRAGMENT_SCANS.getElementName())) {
Integer fragmentNumber = Integer.valueOf(getTextOfElement());
currentAllMS2FragmentScans.add(fragmentNumber);
}
// <MASS>
if (qName.equals(PeakListElementName_2_5.MZ.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
masses = new double[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
masses[i] = dataInputStream.readFloat();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <HEIGHT>
if (qName.equals(PeakListElementName_2_5.HEIGHT.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
intensities = new double[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
intensities[i] = dataInputStream.readFloat();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <PEAK>
if (qName.equals(PeakListElementName_2_5.PEAK.getElementName())) {
DataPoint[] mzPeaks = new DataPoint[numOfMZpeaks];
Range<Double> peakRTRange = null, peakMZRange = null, peakIntensityRange = null;
RawDataFile dataFile = dataFilesIDMap.get(peakColumnID);
if (dataFile == null)
throw new SAXException("Error in project: data file " + peakColumnID + " not found");
for (int i = 0; i < numOfMZpeaks; i++) {
Scan sc = dataFile.getScan(scanNumbers[i]);
double retentionTime = sc.getRetentionTime();
double mz = masses[i];
double intensity = intensities[i];
if (peakIntensityRange == null) {
peakIntensityRange = Range.singleton(intensity);
} else {
peakIntensityRange = peakIntensityRange.span(Range.singleton(intensity));
}
if (intensity > 0) {
if (peakRTRange == null) {
peakRTRange = Range.singleton(retentionTime);
} else {
peakRTRange = peakRTRange.span(Range.singleton(retentionTime));
}
}
if (mz > 0.0) {
mzPeaks[i] = new SimpleDataPoint(mz, intensity);
if (peakMZRange == null)
peakMZRange = Range.singleton(mz);
else
peakMZRange = peakMZRange.span(Range.singleton(mz));
}
}
FeatureStatus status = FeatureStatus.valueOf(peakStatus);
// convert vector of allMS2FragmentScans to array
allMS2FragmentScanNumbers = new int[currentAllMS2FragmentScans.size()];
for (int i = 0; i < allMS2FragmentScanNumbers.length; i++) {
allMS2FragmentScanNumbers[i] = currentAllMS2FragmentScans.get(i);
}
// clear all MS2 fragment scan numbers list for next peak
currentAllMS2FragmentScans.clear();
SimpleFeature peak = new SimpleFeature(dataFile, mass, rt, height, area, scanNumbers, mzPeaks, status, representativeScan, fragmentScan, allMS2FragmentScanNumbers, peakRTRange, peakMZRange, peakIntensityRange);
peak.setCharge(currentPeakCharge);
if (currentIsotopes.size() > 0) {
SimpleIsotopePattern newPattern = new SimpleIsotopePattern(currentIsotopes.toArray(new DataPoint[0]), currentIsotopePatternStatus, currentIsotopePatternDescription);
peak.setIsotopePattern(newPattern);
currentIsotopes.clear();
}
peak.setParentChromatogramRowID(parentChromatogramRowID);
buildingRow.addPeak(dataFile, peak);
}
// <IDENTITY_PROPERTY>
if (qName.equals(PeakListElementName_2_5.IDPROPERTY.getElementName())) {
identityProperties.put(identityPropertyName, getTextOfElement());
}
// <INFO_PROPERTY>
if (qName.equals(PeakListElementName_2_5.INFO_PROPERTY.getElementName())) {
informationProperties.put(infoPropertyName, getTextOfElement());
}
// <PEAK_IDENTITY>
if (qName.equals(PeakListElementName_2_5.PEAK_IDENTITY.getElementName())) {
SimplePeakIdentity identity = new SimplePeakIdentity(identityProperties);
buildingRow.addPeakIdentity(identity, preferred);
}
if (qName.equals(PeakListElementName_2_5.PEAK_INFORMATION.getElementName())) {
PeakInformation information = new SimplePeakInformation(informationProperties);
buildingRow.setPeakInformation(information);
}
// <ROW>
if (qName.equals(PeakListElementName_2_5.ROW.getElementName())) {
buildingPeakList.addRow(buildingRow);
buildingRow = null;
parsedRows++;
}
// <ISOTOPE>
if (qName.equals(PeakListElementName_2_5.ISOTOPE.getElementName())) {
String text = getTextOfElement();
String[] items = text.split(":");
double mz = Double.valueOf(items[0]);
double intensity = Double.valueOf(items[1]);
DataPoint isotope = new SimpleDataPoint(mz, intensity);
currentIsotopes.add(isotope);
}
if (qName.equals(PeakListElementName_2_5.METHOD_NAME.getElementName())) {
String appliedMethod = getTextOfElement();
appliedMethods.add(appliedMethod);
}
if (qName.equals(PeakListElementName_2_5.METHOD_PARAMETERS.getElementName())) {
String appliedMethodParam = getTextOfElement();
appliedMethodParameters.add(appliedMethodParam);
}
}
use of net.sf.mzmine.datamodel.Feature.FeatureStatus in project mzmine2 by mzmine.
the class PeakListOpenHandler_2_0 method endElement.
/**
* @see org.xml.sax.helpers.DefaultHandler#endElement(java.lang.String, java.lang.String,
* java.lang.String)
*/
@Override
public void endElement(String namespaceURI, String sName, String qName) throws SAXException {
if (canceled)
throw new SAXException("Parsing canceled");
// <NAME>
if (qName.equals(PeakListElementName_2_0.PEAKLIST_NAME.getElementName())) {
name = getTextOfElement();
logger.info("Loading feature list: " + name);
peakListName = name;
}
// <PEAKLIST_DATE>
if (qName.equals(PeakListElementName_2_0.PEAKLIST_DATE.getElementName())) {
dateCreated = getTextOfElement();
}
// <QUANTITY>
if (qName.equals(PeakListElementName_2_0.QUANTITY.getElementName())) {
String text = getTextOfElement();
totalRows = Integer.parseInt(text);
}
// <RAW_FILE>
if (qName.equals(PeakListElementName_2_0.RAWFILE.getElementName())) {
rawDataFileID = getTextOfElement();
RawDataFile dataFile = dataFilesIDMap.get(rawDataFileID);
if (dataFile == null) {
throw new SAXException("Cannot open feature list, because raw data file " + rawDataFileID + " is missing.");
}
currentPeakListDataFiles.add(dataFile);
}
// <SCAN_ID>
if (qName.equals(PeakListElementName_2_0.SCAN_ID.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
scanNumbers = new int[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
scanNumbers[i] = dataInputStream.readInt();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <REPRESENTATIVE_SCAN>
if (qName.equals(PeakListElementName_2_0.REPRESENTATIVE_SCAN.getElementName())) {
representativeScan = Integer.valueOf(getTextOfElement());
}
if (qName.equals(PeakListElementName_2_0.FRAGMENT_SCAN.getElementName())) {
fragmentScan = Integer.valueOf(getTextOfElement());
}
// <All_MS2_FRAGMENT_SCANS>
if (qName.equals(PeakListElementName_2_5.ALL_MS2_FRAGMENT_SCANS.getElementName())) {
Integer fragmentNumber = Integer.valueOf(getTextOfElement());
currentAllMS2FragmentScans.add(fragmentNumber);
}
// <MASS>
if (qName.equals(PeakListElementName_2_0.MZ.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
masses = new double[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
masses[i] = dataInputStream.readFloat();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <HEIGHT>
if (qName.equals(PeakListElementName_2_0.HEIGHT.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
intensities = new double[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
intensities[i] = dataInputStream.readFloat();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <PEAK>
if (qName.equals(PeakListElementName_2_0.PEAK.getElementName())) {
DataPoint[] mzPeaks = new DataPoint[numOfMZpeaks];
Range<Double> peakRTRange = null, peakMZRange = null, peakIntensityRange = null;
RawDataFile dataFile = dataFilesIDMap.get(peakColumnID);
if (dataFile == null)
throw new SAXException("Error in project: data file " + peakColumnID + " not found");
for (int i = 0; i < numOfMZpeaks; i++) {
Scan sc = dataFile.getScan(scanNumbers[i]);
double retentionTime = sc.getRetentionTime();
double mz = masses[i];
double intensity = intensities[i];
if ((peakRTRange == null) || (peakIntensityRange == null)) {
peakRTRange = Range.singleton(retentionTime);
peakIntensityRange = Range.singleton(intensity);
} else {
peakRTRange = peakRTRange.span(Range.singleton(retentionTime));
peakIntensityRange = peakIntensityRange.span(Range.singleton(intensity));
}
if (mz > 0.0) {
mzPeaks[i] = new SimpleDataPoint(mz, intensity);
if (peakMZRange == null)
peakMZRange = Range.singleton(mz);
else
peakMZRange = peakMZRange.span(Range.singleton(mz));
}
}
FeatureStatus status = FeatureStatus.valueOf(peakStatus);
// convert vector of allMS2FragmentScans to array
allMS2FragmentScanNumbers = new int[currentAllMS2FragmentScans.size()];
for (int i = 0; i < allMS2FragmentScanNumbers.length; i++) {
allMS2FragmentScanNumbers[i] = currentAllMS2FragmentScans.get(i);
}
// clear all MS2 fragment scan numbers list for next peak
currentAllMS2FragmentScans.clear();
SimpleFeature peak = new SimpleFeature(dataFile, mass, rt, height, area, scanNumbers, mzPeaks, status, representativeScan, fragmentScan, allMS2FragmentScanNumbers, peakRTRange, peakMZRange, peakIntensityRange);
peak.setCharge(currentPeakCharge);
if (currentIsotopes.size() > 0) {
SimpleIsotopePattern newPattern = new SimpleIsotopePattern(currentIsotopes.toArray(new DataPoint[0]), currentIsotopePatternStatus, currentIsotopePatternDescription);
peak.setIsotopePattern(newPattern);
currentIsotopes.clear();
}
buildingRow.addPeak(dataFile, peak);
}
// <IDENTITY_PROPERTY>
if (qName.equals(PeakListElementName_2_0.IDPROPERTY.getElementName())) {
identityProperties.put(identityPropertyName, getTextOfElement());
}
// <PEAK_IDENTITY>
if (qName.equals(PeakListElementName_2_0.PEAK_IDENTITY.getElementName())) {
String content = getTextOfElement();
if (identityProperties.get(PeakIdentity.PROPERTY_NAME) == null)
identityProperties.put(PeakIdentity.PROPERTY_NAME, content);
SimplePeakIdentity identity = new SimplePeakIdentity(identityProperties);
buildingRow.addPeakIdentity(identity, preferred);
}
// <ROW>
if (qName.equals(PeakListElementName_2_0.ROW.getElementName())) {
buildingPeakList.addRow(buildingRow);
buildingRow = null;
parsedRows++;
}
// <ISOTOPE>
if (qName.equals(PeakListElementName_2_0.ISOTOPE.getElementName())) {
String text = getTextOfElement();
String[] items = text.split(":");
double mz = Double.valueOf(items[0]);
double intensity = Double.valueOf(items[1]);
DataPoint isotope = new SimpleDataPoint(mz, intensity);
currentIsotopes.add(isotope);
}
if (qName.equals(PeakListElementName_2_0.METHOD_NAME.getElementName())) {
String appliedMethod = getTextOfElement();
appliedMethods.add(appliedMethod);
}
if (qName.equals(PeakListElementName_2_0.METHOD_PARAMETERS.getElementName())) {
String appliedMethodParam = getTextOfElement();
appliedMethodParameters.add(appliedMethodParam);
}
}
use of net.sf.mzmine.datamodel.Feature.FeatureStatus in project mzmine2 by mzmine.
the class PeakListOpenHandler_2_3 method endElement.
/**
* @see org.xml.sax.helpers.DefaultHandler#endElement(java.lang.String, java.lang.String,
* java.lang.String)
*/
@Override
public void endElement(String namespaceURI, String sName, String qName) throws SAXException {
if (canceled)
throw new SAXException("Parsing canceled");
// <NAME>
if (qName.equals(PeakListElementName_2_3.PEAKLIST_NAME.getElementName())) {
name = getTextOfElement();
logger.info("Loading feature list: " + name);
peakListName = name;
}
// <PEAKLIST_DATE>
if (qName.equals(PeakListElementName_2_3.PEAKLIST_DATE.getElementName())) {
dateCreated = getTextOfElement();
}
// <QUANTITY>
if (qName.equals(PeakListElementName_2_3.QUANTITY.getElementName())) {
String text = getTextOfElement();
totalRows = Integer.parseInt(text);
}
// <RAW_FILE>
if (qName.equals(PeakListElementName_2_3.RAWFILE.getElementName())) {
rawDataFileID = getTextOfElement();
RawDataFile dataFile = dataFilesIDMap.get(rawDataFileID);
if (dataFile == null) {
throw new SAXException("Cannot open feature list, because raw data file " + rawDataFileID + " is missing.");
}
currentPeakListDataFiles.add(dataFile);
}
// <SCAN_ID>
if (qName.equals(PeakListElementName_2_3.SCAN_ID.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
scanNumbers = new int[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
scanNumbers[i] = dataInputStream.readInt();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <REPRESENTATIVE_SCAN>
if (qName.equals(PeakListElementName_2_3.REPRESENTATIVE_SCAN.getElementName())) {
representativeScan = Integer.valueOf(getTextOfElement());
}
if (qName.equals(PeakListElementName_2_3.FRAGMENT_SCAN.getElementName())) {
fragmentScan = Integer.valueOf(getTextOfElement());
}
// <All_MS2_FRAGMENT_SCANS>
if (qName.equals(PeakListElementName_2_5.ALL_MS2_FRAGMENT_SCANS.getElementName())) {
Integer fragmentNumber = Integer.valueOf(getTextOfElement());
currentAllMS2FragmentScans.add(fragmentNumber);
}
// <MASS>
if (qName.equals(PeakListElementName_2_3.MZ.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
masses = new double[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
masses[i] = dataInputStream.readFloat();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <HEIGHT>
if (qName.equals(PeakListElementName_2_3.HEIGHT.getElementName())) {
byte[] bytes = Base64.decodeToBytes(getTextOfElement());
// make a data input stream
DataInputStream dataInputStream = new DataInputStream(new ByteArrayInputStream(bytes));
intensities = new double[numOfMZpeaks];
for (int i = 0; i < numOfMZpeaks; i++) {
try {
intensities[i] = dataInputStream.readFloat();
} catch (IOException ex) {
throw new SAXException(ex);
}
}
}
// <PEAK>
if (qName.equals(PeakListElementName_2_3.PEAK.getElementName())) {
DataPoint[] mzPeaks = new DataPoint[numOfMZpeaks];
Range<Double> peakRTRange = null, peakMZRange = null, peakIntensityRange = null;
RawDataFile dataFile = dataFilesIDMap.get(peakColumnID);
if (dataFile == null)
throw new SAXException("Error in project: data file " + peakColumnID + " not found");
for (int i = 0; i < numOfMZpeaks; i++) {
Scan sc = dataFile.getScan(scanNumbers[i]);
double retentionTime = sc.getRetentionTime();
double mz = masses[i];
double intensity = intensities[i];
if ((peakRTRange == null) || (peakIntensityRange == null)) {
peakRTRange = Range.singleton(retentionTime);
peakIntensityRange = Range.singleton(intensity);
} else {
peakRTRange = peakRTRange.span(Range.singleton(retentionTime));
peakIntensityRange = peakIntensityRange.span(Range.singleton(intensity));
}
if (mz > 0.0) {
mzPeaks[i] = new SimpleDataPoint(mz, intensity);
if (peakMZRange == null)
peakMZRange = Range.singleton(mz);
else
peakMZRange = peakMZRange.span(Range.singleton(mz));
}
}
FeatureStatus status = FeatureStatus.valueOf(peakStatus);
// convert vector of allMS2FragmentScans to array
allMS2FragmentScanNumbers = new int[currentAllMS2FragmentScans.size()];
for (int i = 0; i < allMS2FragmentScanNumbers.length; i++) {
allMS2FragmentScanNumbers[i] = currentAllMS2FragmentScans.get(i);
}
// clear all MS2 fragment scan numbers list for next peak
currentAllMS2FragmentScans.clear();
SimpleFeature peak = new SimpleFeature(dataFile, mass, rt, height, area, scanNumbers, mzPeaks, status, representativeScan, fragmentScan, allMS2FragmentScanNumbers, peakRTRange, peakMZRange, peakIntensityRange);
peak.setCharge(currentPeakCharge);
if (currentIsotopes.size() > 0) {
SimpleIsotopePattern newPattern = new SimpleIsotopePattern(currentIsotopes.toArray(new DataPoint[0]), currentIsotopePatternStatus, currentIsotopePatternDescription);
peak.setIsotopePattern(newPattern);
currentIsotopes.clear();
}
buildingRow.addPeak(dataFile, peak);
}
// <IDENTITY_PROPERTY>
if (qName.equals(PeakListElementName_2_3.IDPROPERTY.getElementName())) {
identityProperties.put(identityPropertyName, getTextOfElement());
}
// <PEAK_IDENTITY>
if (qName.equals(PeakListElementName_2_3.PEAK_IDENTITY.getElementName())) {
SimplePeakIdentity identity = new SimplePeakIdentity(identityProperties);
buildingRow.addPeakIdentity(identity, preferred);
}
// <ROW>
if (qName.equals(PeakListElementName_2_3.ROW.getElementName())) {
buildingPeakList.addRow(buildingRow);
buildingRow = null;
parsedRows++;
}
// <ISOTOPE>
if (qName.equals(PeakListElementName_2_3.ISOTOPE.getElementName())) {
String text = getTextOfElement();
String[] items = text.split(":");
double mz = Double.valueOf(items[0]);
double intensity = Double.valueOf(items[1]);
DataPoint isotope = new SimpleDataPoint(mz, intensity);
currentIsotopes.add(isotope);
}
if (qName.equals(PeakListElementName_2_3.METHOD_NAME.getElementName())) {
String appliedMethod = getTextOfElement();
appliedMethods.add(appliedMethod);
}
if (qName.equals(PeakListElementName_2_3.METHOD_PARAMETERS.getElementName())) {
String appliedMethodParam = getTextOfElement();
appliedMethodParameters.add(appliedMethodParam);
}
}
Aggregations