public RawFileConverter(string rawFile, string outFolder, string[] outFileTypes, ExperimentType expType, bool exportChargeState)
{
_rawReader = (IXRawfile5) new MSFileReader_XRawfile();
Console.WriteLine("_rawReader created successfully.");
int pnMajorVersion = -1, pnMinorVersion = -1, pnSubMinorVersion = -1, nBuilderNumber = -1;
_rawReader.Version(ref pnMajorVersion, ref pnMinorVersion, ref pnSubMinorVersion, ref nBuilderNumber);
Console.WriteLine("pnMajorVersion = " + pnMajorVersion);
Console.WriteLine("pnMinorVersion = " + pnMinorVersion);
Console.WriteLine("pnSubMinorVersion = " + pnSubMinorVersion);
Console.WriteLine("nBuilderNumber = " + nBuilderNumber);
_rawReader.Open(rawFile);
Console.WriteLine("_rawReader open file successfully.");
_rawReader.SetCurrentController(0, 1);
rawFileName = rawFile;
// get the numbers of the first and the last scans used in MSn file headers;
_rawReader.GetFirstSpectrumNumber(ref FirstScanNum);
_rawReader.GetLastSpectrumNumber(ref LastScanNum);
outFolder = Path.GetDirectoryName(rawFile);
InitWriters(Path.GetFileName(rawFile), outFolder, outFileTypes, expType, exportChargeState);
this.expType = expType;
}
private static int GetFirstSpectrumNumber(IXRawfile5 rawFile)
{
int firstScanNumber = 0;
rawFile.GetFirstSpectrumNumber(ref firstScanNumber);
return(firstScanNumber);
}
protected override int GetFirstSpectrumNumber()
{
int spectrumNumber = 0;
_rawConnection.GetFirstSpectrumNumber(ref spectrumNumber);
return(spectrumNumber);
}
/// <summary>
/// Reads raw data. Puts spectra into a thread safe queue. Closes queue when done. Parses the rawfile-log into the statusLog object
/// </summary>
/// <param name="raw">Raw file</param>
/// <param name="rawScanQueue">Thread safe queue</param>
private void ReadRawFile(IXRawfile5 raw, BlockingCollection <RawScan> rawScanQueue)
{
int firstScanNumber = -1;
raw.GetFirstSpectrumNumber(ref firstScanNumber);
int lastScanNumber = -1;
raw.GetLastSpectrumNumber(ref lastScanNumber);
for (int scanNumber = firstScanNumber; scanNumber <= lastScanNumber; scanNumber++)
{
string scanFilter = null;
raw.GetFilterForScanNum(scanNumber, ref scanFilter);
//read scan header into key/value arrays
object keyRef = null;
object valueRef = null;
int indexRef = 0;
raw.GetTrailerExtraForScanNum(scanNumber, ref keyRef, ref valueRef, ref indexRef);
string[] trailerKeys = (string[])keyRef;
string[] trailerValues = (string[])valueRef;
//read tic and base peak mass using dummy variables
double tic = 0.0;
int int1 = 0;
int int2 = 0;
int int3 = 0;
double double1 = 0.0;
double double2 = 0.0;
double double3 = 0.0;
double basePeakMass = 0.0;
double double5 = 0.0;
double double6 = 0.0;
raw.GetScanHeaderInfoForScanNum(scanNumber, ref int1, ref double1, ref double2, ref double3, ref tic, ref basePeakMass, ref double5, ref int2, ref int3, ref double6);
//read data (mz,int,...) using dummy variables
object labels_obj = null;
object flags_obj = null;
raw.GetLabelData(ref labels_obj, ref flags_obj, ref scanNumber);
double[,] data = (double[, ])labels_obj;
//read precursorMz
double precursorMz = 0.0;
raw.GetPrecursorMassForScanNum(scanNumber, 2, ref precursorMz);
RawScan rawScan = new RawScan(scanNumber, scanFilter, tic, trailerKeys, trailerValues, data, precursorMz, basePeakMass);
rawScanQueue.Add(rawScan);
//read status log
double rtLog = 0.0;
object statuslogKeys = null;
object statuslogValues = null;
int statuslogN = 0;
raw.GetStatusLogForScanNum(scanNumber, ref rtLog, ref statuslogKeys, ref statuslogValues, ref statuslogN);
statusLog.Add(rtLog, (string[])statuslogKeys, (string[])statuslogValues);
}
rawScanQueue.CompleteAdding();
Log.Information("Read all spectra in base module");
}
public int GetFirstScan()
{
int startScanNum = 0;
rawConnect.GetFirstSpectrumNumber(ref startScanNum);
return(startScanNum);
}
public static ThermoDynamicData InitiateDynamicConnection(string filePath, IFilteringParams filterParams = null)
{
if (!File.Exists(filePath))
{
throw new FileNotFoundException();
}
if (!ThermoStaticData.CheckForMsFileReader())
{
throw new MzLibException("MsFileReader Not Installed");
}
IXRawfile5 _rawConnection = (IXRawfile5) new MSFileReader_XRawfile();
_rawConnection.Open(filePath);
_rawConnection.SetCurrentController(0, 1);
int lastspectrumNumber = -1;
_rawConnection.GetLastSpectrumNumber(ref lastspectrumNumber);
int firstspectrumNumber = -1;
_rawConnection.GetFirstSpectrumNumber(ref firstspectrumNumber);
var precursorInfoArray = new ManagedThermoHelperLayer.PrecursorInfo[lastspectrumNumber - firstspectrumNumber + 1];
string sendCheckSum;
using (FileStream stream = File.OpenRead(filePath))
{
using (SHA1Managed sha = new SHA1Managed())
{
byte[] checksum = sha.ComputeHash(stream);
sendCheckSum = BitConverter.ToString(checksum)
.Replace("-", string.Empty);
}
}
SourceFile sourceFile = new SourceFile(
@"Thermo nativeID format",
@"Thermo RAW format",
sendCheckSum,
@"SHA-1",
filePath,
Path.GetFileNameWithoutExtension(filePath));
var thermoGlobalParams = ThermoStaticData.GetAllGlobalStuff(_rawConnection, precursorInfoArray, filePath);
// if the spectra file only contains 1 scan and its MS order is 0, this indicates an errored read result
if (thermoGlobalParams.MsOrderByScan.Length == 1 && thermoGlobalParams.MsOrderByScan[0] == 0)
{
throw new MzLibException("Could not read data from file " + Path.GetFileName(filePath));
}
return(new ThermoDynamicData(_rawConnection, filterParams, lastspectrumNumber - firstspectrumNumber + 1, sourceFile, thermoGlobalParams));
}
public static ThermoDynamicData InitiateDynamicConnection(string filePath, IFilteringParams filterParams = null)
{
if (CheckForMsFileReader() == false)
{
throw new MzLibException("MsFileReader Not Installed");
}
IXRawfile5 _rawConnection = (IXRawfile5) new MSFileReader_XRawfile();
_rawConnection.Open(filePath);
_rawConnection.SetCurrentController(0, 1);
int lastspectrumNumber = -1;
_rawConnection.GetLastSpectrumNumber(ref lastspectrumNumber);
int firstspectrumNumber = -1;
_rawConnection.GetFirstSpectrumNumber(ref firstspectrumNumber);
var precursorInfoArray = new ManagedThermoHelperLayer.PrecursorInfo[lastspectrumNumber - firstspectrumNumber + 1];
string sendCheckSum;
using (FileStream stream = File.OpenRead(filePath))
{
using (SHA1Managed sha = new SHA1Managed())
{
byte[] checksum = sha.ComputeHash(stream);
sendCheckSum = BitConverter.ToString(checksum)
.Replace("-", string.Empty);
}
}
SourceFile sourceFile = new SourceFile(
@"Thermo nativeID format",
@"Thermo RAW format",
sendCheckSum,
@"SHA-1",
filePath,
Path.GetFileNameWithoutExtension(filePath));
var thermoGlobalParams = GetAllGlobalStuff(_rawConnection, precursorInfoArray, filePath);
return(new ThermoDynamicData(_rawConnection, filterParams, lastspectrumNumber - firstspectrumNumber + 1, precursorInfoArray, sourceFile, thermoGlobalParams));
}
private void SaveDataToCdf(MsSpectrum spec, string fpath)
{
DataSetFactory.SearchFolder("Microsoft.Research.Science.Data.NetCDF4.dll");
DataSetFactory.SearchFolder("Microsoft.Research.Science.Data.dll");
DataSetFactory.SearchFolder("Microsoft.Research.Science.Data.Imperative.dll");
int nControllerType = 0; // 0 == mass spec device
int nContorllerNumber = 1; // first MS device
int totalNumScans = 0; // Number of scans
int firstScanNumber = 0, lastScanNumber = -1; // Number of first and last scan
string scanFilter = null; // Scan filter line
int numDataPoints = -1; // points in both the m/z and intensity arrays
double retentionTimeInMinutes = -1;
double minObservedMZ = -1;
double maxObservedMZ = -1;
double totalIonCurrent = -1;
double basePeakMZ = -1;
double basePeakIntensity = -1;
int channel = 0; // unused
int uniformTime = 0; // unused
double frequency = 0; // unused
int arraySize = -1;
object rawData = null; // rawData wil come as Double[,]
object peakFlags = null;
string szFilter = null; // No filter
int intensityCutoffType = 1; // No cutoff
int intensityCutoffValue = 0; // No cutoff
int maxNumberOfPeaks = 0; // 0 : return all data peaks
double centroidPeakWidth = 0; // No centroiding
int centroidThisScan = 0; // No centroiding
DateTime creationDate = DateTime.MinValue;
var scanPath = Path.Combine(fpath, $"{spec.Id}.cdf");
var cdf = DataSet.Open(scanPath);
cdf.IsAutocommitEnabled = false;
AddMetadata(cdf);
IXRawfile5 rawFile = (IXRawfile5) new MSFileReader_XRawfile();
rawFile.Open(spec.RawFilePath);
rawFile.SetCurrentController(nControllerType, nContorllerNumber);
rawFile.GetNumSpectra(ref totalNumScans);
rawFile.GetFirstSpectrumNumber(ref firstScanNumber);
rawFile.GetLastSpectrumNumber(ref lastScanNumber);
rawFile.GetCreationDate(ref creationDate);
var massVar = cdf.Add <double>("mass_values", new[] { "point_number" });
var intensities = cdf.Add <Int32>("intensity_values", new[] { "point_number" });
var acqTimeVar = cdf.Add <double>("scan_acquisition_time", new[] { "scan_number" });
var scIndexVar = cdf.Add <int>("scan_index", new[] { "scan_number" });
var scCountVar = cdf.Add <int>("point_count", new[] { "scan_number" });
var totalIntensityVar = cdf.Add <double>("total_intensity", new[] { "scan_number" });
massVar.Metadata["scale_factor"] = 1.0;
intensities.Metadata["scale_factor"] = 1.0;
try
{
var retTimes = new double[lastScanNumber];
var ticArr = new double[lastScanNumber];
var scanIndex = new Int32[lastScanNumber];
var pointCount = new Int32[lastScanNumber];
for (int curScanNum = firstScanNumber; curScanNum <= lastScanNumber; curScanNum++)
{
rawFile.GetScanHeaderInfoForScanNum(curScanNum,
ref numDataPoints,
ref retentionTimeInMinutes,
ref minObservedMZ,
ref maxObservedMZ,
ref totalIonCurrent,
ref basePeakMZ,
ref basePeakIntensity,
ref channel, // unused
ref uniformTime, // unused
ref frequency // unused
);
scanFilter = null;
rawFile.GetFilterForScanNum(curScanNum, ref scanFilter);
peakFlags = null;
centroidPeakWidth = 0;
arraySize = 0;
intensityCutoffType = 1;
intensityCutoffValue = (int)(0.001 * basePeakIntensity);
rawFile.GetMassListFromScanNum(
ref curScanNum,
szFilter, // filter
intensityCutoffType, // intensityCutoffType
intensityCutoffValue, // intensityCutoffValue
maxNumberOfPeaks, // maxNumberOfPeaks
centroidThisScan, // centroid result?
ref centroidPeakWidth, // centroidingPeakWidth
ref rawData, // daw data
ref peakFlags, // peakFlags
ref arraySize); // array size
;
var datArray = (Array)rawData;
var massArr = new double[arraySize];
var intArr = new int[arraySize];
for (var j = 0; j < arraySize; j++)
{
massArr[j] = (double)datArray.GetValue(0, j);
intArr[j] = Convert.ToInt32(datArray.GetValue(1, j));
}
//Console.Write($"curScan = {curScanNum}\n");
var ind = curScanNum - 1;
pointCount[ind] = arraySize;
if (ind == 0)
{
scanIndex[ind] = 0;
scanIndex[ind + 1] = arraySize;
}
else
{
scanIndex[ind] += scanIndex[ind - 1];
if (ind + 1 < lastScanNumber)
{
scanIndex[ind + 1] = arraySize;
}
}
retTimes[ind] = TimeSpan.FromMinutes(retentionTimeInMinutes).TotalSeconds;
ticArr[ind] = totalIonCurrent;
massVar.Append(massArr);
intensities.Append(intArr);
rawData = null;
}
totalIntensityVar.PutData(ticArr);
scIndexVar.PutData(scanIndex);
acqTimeVar.PutData(retTimes);
scCountVar.PutData(pointCount);
cdf.Commit();
}
catch (Exception e)
{
Console.WriteLine(e.Message);
}
finally
{
cdf.Dispose();
rawFile.Close();
}
}
public static ThermoStaticData LoadAllStaticData(string filePath, IFilteringParams filterParams = null)
{
if (!File.Exists(filePath))
{
throw new FileNotFoundException();
}
if (CheckForMsFileReader() == false)
{
throw new MzLibException("MsFileReader Not Installed");
}
var ok = new ManagedThermoHelperLayer.HelperClass();
IXRawfile5 theConnection = (IXRawfile5) new MSFileReader_XRawfile();
theConnection.Open(filePath);
int pbSMData = 0;
theConnection.IsThereMSData(ref pbSMData);
if (pbSMData == 0)
{
throw new MzLibException("Could not read data from file " + Path.GetFileName(filePath));
}
theConnection.SetCurrentController(0, 1);
var precursorInfosArray = ok.GetAllPrecursorInfos(filePath);
for (int i = 0; i < precursorInfosArray.Length; i++)
{
if (precursorInfosArray[i].nScanNumber == 0)
{
precursorInfosArray[i].nScanNumber = -1;
}
}
int pnFirstSpectrum = 0;
theConnection.GetFirstSpectrumNumber(ref pnFirstSpectrum);
int pnLastSpectrum = 0;
theConnection.GetLastSpectrumNumber(ref pnLastSpectrum);
ThermoGlobalParams p = GetAllGlobalStuff(theConnection, precursorInfosArray, filePath);
MsDataScan[] scans = new MsDataScan[pnLastSpectrum - pnFirstSpectrum + 1];
for (int nScanNumber = pnFirstSpectrum; nScanNumber <= pnLastSpectrum; nScanNumber++)
{
scans[nScanNumber - pnFirstSpectrum] = GetMsDataOneBasedScanFromThermoFile(theConnection, nScanNumber, p, filterParams);
}
theConnection.Close();
string sendCheckSum;
using (FileStream stream = File.OpenRead(filePath))
{
using (SHA1Managed sha = new SHA1Managed())
{
byte[] checksum = sha.ComputeHash(stream);
sendCheckSum = BitConverter.ToString(checksum)
.Replace("-", string.Empty);
}
}
SourceFile sourceFile = new SourceFile(
@"Thermo nativeID format",
@"Thermo RAW format",
sendCheckSum,
@"SHA-1",
filePath,
Path.GetFileNameWithoutExtension(filePath));
return(new ThermoStaticData(scans, p, sourceFile));
}