public void Mono3()
{
MzXmlReader reader = new MzXmlReader();
reader.Open("data/orbixl-mini.mzxml");
var scans = new List <Scan>();
Scan ms2Scan = new Scan();
Scan parentScan = new Scan();
GetBlock(reader, 3, ref ms2Scan, ref parentScan, ref scans);
MonocleOptions options = new MonocleOptions();
Monocle.Run(scans, parentScan, ms2Scan.Precursors[0], options);
Assert.Equal(869.449817, ms2Scan.Precursors[0].Mz, 3);
}
public void Mono2()
{
MzXmlReader reader = new MzXmlReader();
reader.Open("data/orbixl-mini.mzxml", new ScanReaderOptions());
var scans = new List <Scan>();
Scan ms2Scan = new Scan();
Scan parentScan = new Scan();
GetBlock(reader, 2, ref ms2Scan, ref parentScan, ref scans);
MonocleOptions options = new MonocleOptions();
Monocle.Run(scans, parentScan, ms2Scan.Precursors[0], options);
Assert.Equal(1009.98842, ms2Scan.Precursors[0].Mz, 2);
}
public void WindowTest()
{
MzXmlReader reader = new MzXmlReader();
reader.Open("data/orbixl-mini.mzxml");
var scans = new List <Scan>();
foreach (Scan scan in reader)
{
scans.Add(scan);
}
MonocleOptions options = new MonocleOptions();
options.AveragingVector = AveragingVector.Both;
options.Number_Of_Scans_To_Average = 6;
var nearby = Monocle.GetNearbyScans(ref scans, scans[scans[10].PrecursorMasterScanNumber - 1], options);
Assert.Equal(13, nearby.Count);
}
public void MonoAll()
{
MzXmlReader reader = new MzXmlReader();
reader.Open("data/orbixl-mini.mzxml");
var scans = new List <Scan>();
foreach (Scan scan in reader)
{
scans.Add(scan);
}
MonocleOptions options = new MonocleOptions();
options.AveragingVector = AveragingVector.Both;
Monocle.Run(ref scans, options);
Assert.Equal(687.39195, scans[10].Precursors[0].Mz, 3);
Assert.Equal(1009.98842, scans[31].Precursors[0].Mz, 2);
Assert.Equal(869.449817, scans[52].Precursors[0].Mz, 3);
}
/// <summary>
/// Reset Monocle Options to a new set
/// </summary>
/// <param name="newOptions"></param>
public void ResetMonocleOptions(MonocleOptions newOptions)
{
monocleOptions = null;
monocleOptions = newOptions;
}
static void Main(string[] args)
{
var parser = new CliOptionsParser();
MakeMonoOptions options = parser.Parse(args);
MonocleOptions monocleOptions = new MonocleOptions
{
AveragingVector = options.AveragingVector,
Charge_Detection = options.ChargeDetection,
Charge_Range = new ChargeRange(options.ChargeRange),
MS_Level = options.MS_Level,
Number_Of_Scans_To_Average = options.NumOfScans,
WriteDebugString = options.WriteDebug,
OutputFileType = options.OutputFileType,
ConvertOnly = options.ConvertOnly,
SkipMono = options.SkipMono,
ChargeRangeUnknown = new ChargeRange(options.ChargeRangeUnknown),
ForceCharges = options.ForceCharges,
UseMostIntense = options.UseMostIntense
};
SetupLogger(options.RunQuiet, options.WriteDebug);
try
{
log.Info("Starting Processing.");
string file = options.InputFilePath;
IScanReader reader = ScanReaderFactory.GetReader(file);
reader.Open(file);
var header = reader.GetHeader();
header.FileName = Path.GetFileName(file);
log.Info("Reading scans: " + file);
List <Scan> Scans = new List <Scan>();
foreach (Scan scan in reader)
{
Scans.Add(scan);
}
if (!monocleOptions.ConvertOnly)
{
log.Info("Starting monoisotopic assignment.");
Monocle.Monocle.Run(ref Scans, monocleOptions);
}
string outputFilePath = options.OutputFilePath.Trim();
if (outputFilePath.Length == 0)
{
outputFilePath = ScanWriterFactory.MakeTargetFileName(file, monocleOptions.OutputFileType);
}
log.Info("Writing output: " + outputFilePath);
IScanWriter writer = ScanWriterFactory.GetWriter(monocleOptions.OutputFileType);
writer.Open(outputFilePath);
writer.WriteHeader(header);
foreach (Scan scan in Scans)
{
writer.WriteScan(scan);
}
writer.Close();
log.Info("Done.");
}
catch (Exception e)
{
log.Error("An error occurred.");
log.Debug(e.GetType().ToString());
log.Debug(e.Message);
log.Debug(e.ToString());
}
}