public void Run(string path, Counter counter)
{
ISpectrumReader reader = new ThermoRawSpectrumReader();
reader.Init(path);
IGUIFinder finder = new BinarySearchFinder(PPM);
IProcess picking = new LocalNeighborPicking();
Dictionary <int, List <GUI> > pointMaps = new Dictionary <int, List <GUI> >();
int start = reader.GetFirstScan();
int end = reader.GetLastScan();
Parallel.For(start, end, (i) =>
{
if (reader.GetMSnOrder(i) < 2)
{
ISpectrum spectrum = picking.Process(reader.GetSpectrum(i));
lock (resultLock)
{
pointMaps[i] = finder.FindGlucoseUnits(spectrum);
}
}
counter.Add(end - start);
});
List <List <GUI> > points =
pointMaps.OrderBy(p => p.Key).Select(p => p.Value).ToList();
IGUISequencer sequencer = new DynamicProgrammingSequencer();
List <GUI> guiPoints = sequencer.Choose(points);
Dictionary <int, GUI> guiSelected = new Dictionary <int, GUI>();
foreach (GUI gui in guiPoints)
{
if (guiSelected.ContainsKey(gui.Unit))
{
if (guiSelected[gui.Unit].Peak.GetIntensity() < gui.Peak.GetIntensity())
{
guiSelected[gui.Unit] = gui;
}
}
else
{
guiSelected[gui.Unit] = gui;
}
}
Retention.Clear();
Guis.Clear();
List <GUI> looped = guiSelected.Values.OrderBy(g => g.Scan).ToList();
string output = Path.Combine(Path.GetDirectoryName(path),
Path.GetFileNameWithoutExtension(path) + ".csv");
using (FileStream ostrm = new FileStream(output, FileMode.OpenOrCreate, FileAccess.Write))
{
using (StreamWriter writer = new StreamWriter(ostrm))
{
writer.WriteLine("scan,time,gui,peak,intensity");
foreach (GUI gui in looped)
{
int scan = gui.Scan;
double time = reader.GetRetentionTime(scan);
Retention.Add(time);
Guis.Add(gui.Unit);
writer.WriteLine(scan.ToString() + "," +
time.ToString() + "," +
gui.Unit.ToString() + "," +
gui.Peak.GetMZ().ToString() + "," +
gui.Peak.GetIntensity().ToString());
}
writer.Flush();
}
}
Fitter.Fit(Retention, Guis);
}
static List <GUI> Init(ref ICurveFitting Fitter, ISpectrumReader reader)
{
double ppm = 5;
object resultLock = new object();
List <double> Retention = new List <double>();
List <double> Guis = new List <double>();
IGUIFinder finder = new BinarySearchFinder(ppm);
IProcess picking = new LocalNeighborPicking();
Dictionary <int, List <GUI> > pointMaps = new Dictionary <int, List <GUI> >();
int start = reader.GetFirstScan();
int end = reader.GetLastScan();
Parallel.For(start, end, (i) =>
{
if (reader.GetMSnOrder(i) < 2)
{
ISpectrum spectrum = picking.Process(reader.GetSpectrum(i));
lock (resultLock)
{
pointMaps[i] = finder.FindGlucoseUnits(spectrum);
}
}
});
List <List <GUI> > points =
pointMaps.OrderBy(p => p.Key).Select(p => p.Value).ToList();
IGUISequencer sequencer = new DynamicProgrammingSequencer();
List <GUI> GuiPoints = sequencer.Choose(points);
Fitter = new PolynomialFitting();
Dictionary <int, GUI> guiSelected = new Dictionary <int, GUI>();
foreach (GUI gui in GuiPoints)
{
if (guiSelected.ContainsKey(gui.Unit))
{
if (guiSelected[gui.Unit].Peak.GetIntensity() < gui.Peak.GetIntensity())
{
guiSelected[gui.Unit] = gui;
}
}
else
{
guiSelected[gui.Unit] = gui;
}
}
Retention.Clear();
Guis.Clear();
List <GUI> guiChoice = guiSelected.Values.OrderBy(g => g.Scan).ToList();
foreach (GUI gui in guiChoice)
{
int scan = gui.Scan;
double time = reader.GetRetentionTime(scan);
Retention.Add(time);
Guis.Add(gui.Unit);
}
Fitter.Fit(Retention, Guis);
return(GuiPoints);
}
public void Test1()
{
string path = @"C:\Users\Rui Zhang\Downloads\ZC_20171218_C16_R1.raw";
string fasta = @"C:\Users\Rui Zhang\Downloads\haptoglobin.fasta";
// peptides
IProteinReader proteinReader = new FastaReader();
List <IProtein> proteins = proteinReader.Read(fasta);
List <IProtein> decoyProteins = new List <IProtein>();
foreach (IProtein protein in proteins)
{
IProtein p = new BaseProtein();
p.SetSequence(Reverse(protein.Sequence()));
decoyProteins.Add(p);
}
List <Proteases> proteases = new List <Proteases>()
{
Proteases.Trypsin, Proteases.GluC
};
HashSet <string> peptides = new HashSet <string>();
ProteinDigest proteinDigest = new ProteinDigest(2, 5, proteases[0]);
foreach (IProtein protein in decoyProteins)
{
peptides.UnionWith(proteinDigest.Sequences(protein.Sequence(),
ProteinPTM.ContainsNGlycanSite));
}
for (int i = 1; i < proteases.Count; i++)
{
proteinDigest.SetProtease(proteases[i]);
List <string> peptidesList = peptides.ToList();
foreach (string seq in peptidesList)
{
peptides.UnionWith(proteinDigest.Sequences(seq,
ProteinPTM.ContainsNGlycanSite));
}
}
Assert.True(peptides.Contains("KDNLTYVGDGETR"));
// build glycan
GlycanBuilder glycanBuilder = new GlycanBuilder();
glycanBuilder.Build();
// search
List <SearchResult> searchResults = new List <SearchResult>();
ThermoRawSpectrumReader reader = new ThermoRawSpectrumReader();
LocalMaximaPicking picking = new LocalMaximaPicking();
IProcess process = new LocalNeighborPicking();
reader.Init(path);
double searchRange = 2;
ISpectrum ms1 = null;
List <IPeak> majorPeaks = new List <IPeak>();
ISearch <string> oneSearcher = new BucketSearch <string>(ToleranceBy.PPM, 10);
PrecursorMatch precursorMatcher = new PrecursorMatch(oneSearcher);
precursorMatcher.Init(peptides.ToList(), glycanBuilder.GlycanMaps());
ISearch <string> moreSearcher = new BucketSearch <string>(ToleranceBy.Dalton, 0.01);
SequenceSearch sequenceSearcher = new SequenceSearch(moreSearcher);
ISearch <int> extraSearcher = new BucketSearch <int>(ToleranceBy.Dalton, 0.01);
GlycanSearch glycanSearcher = new GlycanSearch(extraSearcher, glycanBuilder.GlycanMaps());
SearchAnalyzer searchAnalyzer = new SearchAnalyzer();
for (int i = reader.GetFirstScan(); i < reader.GetLastScan(); i++)
{
if (reader.GetMSnOrder(i) < 2)
{
ms1 = reader.GetSpectrum(i);
majorPeaks = picking.Process(ms1.GetPeaks());
}
else
{
double mz = reader.GetPrecursorMass(i, reader.GetMSnOrder(i));
if (ms1.GetPeaks()
.Where(p => p.GetMZ() > mz - searchRange && p.GetMZ() < mz + searchRange)
.Count() == 0)
{
continue;
}
Patterson charger = new Patterson();
int charge = charger.Charge(ms1.GetPeaks(), mz - searchRange, mz + searchRange);
// find evelope cluster
EnvelopeProcess envelope = new EnvelopeProcess();
var cluster = envelope.Cluster(majorPeaks, mz, charge);
if (cluster.Count == 0)
{
continue;
}
// find monopeak
Averagine averagine = new Averagine(AveragineType.GlycoPeptide);
BrainCSharp braincs = new BrainCSharp();
MonoisotopicSearcher searcher = new MonoisotopicSearcher(averagine, braincs);
MonoisotopicScore result = searcher.Search(mz, charge, cluster);
double precursorMZ = result.GetMZ();
// search
ISpectrum ms2 = reader.GetSpectrum(i);
ms2 = process.Process(ms2);
//precursor match
var pre_results = precursorMatcher.Match(precursorMZ, charge);
if (pre_results.Count == 0)
{
continue;
}
// spectrum search
var peptide_results = sequenceSearcher.Search(ms2.GetPeaks(), charge, pre_results);
if (peptide_results.Count == 0)
{
continue;
}
var glycan_results = glycanSearcher.Search(ms2.GetPeaks(), charge, pre_results);
if (glycan_results.Count == 0)
{
continue;
}
var temp_results = searchAnalyzer.Analyze(i, ms2.GetPeaks(), peptide_results, glycan_results);
break;
}
}
}
