public double PearsonCorrelation(Peak[] spectrum1, Peak[] spectrum2, FilteredProteinMassBinning comparer)
{
var spec1Bar = 0d;
var spec2Bar = 0d;
spectrum1 = GuassianFilter(spectrum1, .5);
spectrum2 = GuassianFilter(spectrum2, .5);
var vectorLength = comparer.GetBinNumber(10000.0);
spec1Bar = spectrum1.Sum(x => x.Intensity) / vectorLength;
spec2Bar = spectrum1.Sum(y => y.Intensity) / vectorLength;
var intensityVector1 = ConvertToFullIntensityVector(spectrum1, vectorLength, comparer);
var intensityVector2 = ConvertToFullIntensityVector(spectrum2, vectorLength, comparer);
var cov = 0.0;
var s1 = 0.0;
var s2 = 0.0;
for (var i = 0; i < vectorLength; i++)
{
var d1 = intensityVector1[i] - spec1Bar;
var d2 = intensityVector2[i] - spec2Bar;
cov += d1 * d2;
s1 += d1 * d1;
s2 += d2 * d2;
}
if (s1 <= 0 || s2 <= 0)
{
return(0);
}
return(cov < 0 ? 0f : cov / Math.Sqrt(s1 * s2));
}
public void TestProteinMassComparerWithBinning()
{
var comparer2 = new FilteredProteinMassBinning(new AminoAcidSet(), 50001);
for (var i = 9999d; i < 10010; i++)
{
Console.WriteLine("{0}, {1}", i, comparer2.GetBinNumber(i));
}
//var comparer = new ProteinMassBinning(50, 50001, true);
/*
* Console.WriteLine(Constants.GetBinNumHighPrecision(50000));
* Console.WriteLine(comparer.NumberOfBins);
* Console.WriteLine(comparer2.NumberOfBins);
*
* var rnd = new Random();
*
* var mass = 0d;
* for (var i = 0; i < 450; i ++)
* {
* if (i > 0)
* {
* var j = rnd.Next(aaSet.Length);
* mass += aaSet[j].Mass;
* }
* if (mass > comparer.MaxMass) break;
*
* var binNum = Constants.GetBinNumHighPrecision(mass);
* var binNum1 = comparer.GetBinNumber(mass);
* var binNum2 = comparer2.GetBinNumber(mass);
*
* Console.WriteLine("{0}\t{1}\t{2}\t{3}\t{4}", i, mass, binNum, binNum1, binNum2);
* }*/
}
public double[] ConvertToFullIntensityVector(Peak[] spectrum, int length, FilteredProteinMassBinning comparer)
{
var intensityVector = new double[length];
Array.Clear(intensityVector, 0, length);
spectrum = RemovePeaks(10000.0, spectrum);
for (var i = 0; i < spectrum.Length; i++)
{
var binNumber = comparer.GetBinNumber(spectrum[i].Mz);
if (binNumber >= 0)
{
intensityVector[binNumber - 1] = spectrum[i].Intensity;
}
}
return(intensityVector);
}
/// <summary>
/// Precompute edges for the scoring graph.
/// </summary>
/// <param name="aminoAcidSet">Amino acid set to build the graph edges from.</param>
/// <param name="aminoAcidProbabilities">The amino acid probabilities.</param>
/// <returns>A list of all scoring graph edges.</returns>
private List <FlipScoringGraphEdge> InitEdges(AminoAcidSet aminoAcidSet, Dictionary <char, double> aminoAcidProbabilities)
{
var adjList = new LinkedList <FlipScoringGraphEdge> [this.massBins.NumberOfBins];
for (var i = 0; i < this.massBins.NumberOfBins; i++)
{
adjList[i] = new LinkedList <FlipScoringGraphEdge>();
}
var terminalModifications = FilteredProteinMassBinning.GetTerminalModifications(aminoAcidSet);
var aminoAcidArray = FilteredProteinMassBinning.GetExtendedAminoAcidArray(aminoAcidSet);
for (var i = 0; i < this.massBins.NumberOfBins; i++)
{
var mi = this.massBins.GetMass(i);
var fineNodeMass = mi;
foreach (var aa in aminoAcidArray)
{
var j = this.massBins.GetBinNumber(fineNodeMass + aa.Mass);
if (j < 0 || j >= this.massBins.NumberOfBins)
{
continue;
}
var aaWeight = aminoAcidProbabilities.ContainsKey(aa.Residue) ? Math.Log10(aminoAcidProbabilities[aa.Residue]) : 0;
adjList[j].AddLast(new FlipScoringGraphEdge(i, j, aaWeight, aa, null));
if (i == 0 && !(aa is ModifiedAminoAcid))
{
foreach (var terminalMod in terminalModifications)
{
var modifiedAa = new ModifiedAminoAcid(aa, terminalMod);
j = this.massBins.GetBinNumber(fineNodeMass + modifiedAa.Mass);
if (j < 0 || j >= this.massBins.NumberOfBins)
{
continue;
}
adjList[j].AddLast(new FlipScoringGraphEdge(i, j, aaWeight, modifiedAa, null));
}
}
}
}
return(adjList.SelectMany(edge => edge).ToList());
}
public ProteinScoringGraphFactory(IMassBinning comparer, AminoAcidSet aminoAcidSet)
{
_comparer = comparer;
_adjList = new LinkedList <ScoringGraphEdge> [_comparer.NumberOfBins];
for (var i = 0; i < _comparer.NumberOfBins; i++)
{
_adjList[i] = new LinkedList <ScoringGraphEdge>();
}
var terminalModifications = FilteredProteinMassBinning.GetTerminalModifications(aminoAcidSet);
var aminoAcidArray = FilteredProteinMassBinning.GetExtendedAminoAcidArray(aminoAcidSet);
for (var i = 0; i < _comparer.NumberOfBins; i++)
{
var mi = _comparer.GetMass(i);
var fineNodeMass = mi;
for (var a = 0; a < aminoAcidArray.Length; a++)
{
var aa = aminoAcidArray[a];
var j = _comparer.GetBinNumber(fineNodeMass + aa.Mass);
if (j < 0 || j >= _comparer.NumberOfBins)
{
continue;
}
_adjList[j].AddLast(new ScoringGraphEdge(i));
if (i == 0 && !(aa is ModifiedAminoAcid))
{
foreach (var terminalMod in terminalModifications)
{
var modifiedAa = new ModifiedAminoAcid(aa, terminalMod);
j = _comparer.GetBinNumber(fineNodeMass + modifiedAa.Mass);
if (j < 0 || j >= _comparer.NumberOfBins)
{
continue;
}
_adjList[j].AddLast(new ScoringGraphEdge(i));
}
}
}
}
}
public double RootMeanSquareDeviation(Peak[] spectrum1, Peak[] spectrum2, FilteredProteinMassBinning comparer)
{
spectrum1 = GuassianFilter(spectrum1, .5);
spectrum2 = GuassianFilter(spectrum2, .5);
var vectorLength = comparer.GetBinNumber(10000.0);
var intensityVector1 = ConvertToFullIntensityVector(spectrum1, vectorLength, comparer);
var intensityVector2 = ConvertToFullIntensityVector(spectrum2, vectorLength, comparer);
var mean1 = spectrum1.Sum(p => p.Intensity) / spectrum1.Length;
var mean2 = spectrum1.Sum(p => p.Intensity) / spectrum2.Length;
var sum = 0d;
for (int i = 0; i < vectorLength; i++)
{
var diff = intensityVector1[i] - intensityVector2[i];
sum += diff * diff;
}
return(Math.Sqrt(sum / vectorLength));
}
public double DotProduct(Peak[] spectrum1, Peak[] spectrum2, FilteredProteinMassBinning comparer)
{
spectrum1 = GuassianFilter(spectrum1, .5);
spectrum2 = GuassianFilter(spectrum2, .5);
var vectorLength = comparer.GetBinNumber(10000.0);
var featureVector1 = ConvertToFullIntensityVector(spectrum1, vectorLength, comparer);
var featureVector2 = ConvertToFullIntensityVector(spectrum2, vectorLength, comparer);
var sum = 0d;
for (int i = 0; i < vectorLength; i++)
{
sum += featureVector1[i] * featureVector2[i];
}
var norm1 = featureVector1.Sum(x => x * x);
var norm2 = featureVector2.Sum(x => x * x);
return(sum / Math.Sqrt(norm1 * norm2));
}
public void TestCompositeScoring()
{
var methodName = MethodBase.GetCurrentMethod().Name;
TestUtils.ShowStarting(methodName);
//const string rawFilePath = @"\\proto-2\UnitTest_Files\InformedProteomics_TestFiles\SpecFiles\QC_Shew_Intact_26Sep14_Bane_C2Column3.raw";
const string rawFilePath = @"D:\MassSpecFiles\training\raw\QC_Shew_Intact_26Sep14_Bane_C2Column3.pbf";
if (!File.Exists(rawFilePath))
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, rawFilePath);
}
// Configure amino acid set
var oxM = new SearchModification(Modification.Oxidation, 'M', SequenceLocation.Everywhere, false);
var dehydroC = new SearchModification(Modification.Dehydro, 'C', SequenceLocation.Everywhere, false);
var acetylN = new SearchModification(Modification.Acetylation, '*', SequenceLocation.ProteinNTerm, false);
const int numMaxModsPerProtein = 4;
var searchModifications = new List <SearchModification>
{
dehydroC,
oxM,
acetylN
};
var aaSet = new AminoAcidSet(searchModifications, numMaxModsPerProtein);
var comparer = new FilteredProteinMassBinning(aaSet, 50000, 28);
var run = PbfLcMsRun.GetLcMsRun(rawFilePath);
const double filteringWindowSize = 1.1;
const int isotopeOffsetTolerance = 2;
var tolerance = new Tolerance(10);
const int minCharge = 1;
const int maxCharge = 20;
var graphFactory = new ProteinScoringGraphFactory(comparer, aaSet);
var aminoAcidSet = new AminoAcidSet();
//var scorer = new MatchedPeakPostScorer(tolerance, minCharge, maxCharge);
var scorer = new InformedTopDownScorer(run, aminoAcidSet, minCharge, maxCharge, tolerance);
var fileExt = new string[] { "IcTarget", "IcDecoy" };
foreach (var ext in fileExt)
{
var resultFileName = string.Format(@"D:\MassSpecFiles\training\Rescoring\QC_Shew_Intact_26Sep14_Bane_C2Column3_{0}.tsv", ext);
var parser = new TsvFileParser(resultFileName);
var scans = parser.GetData("Scan").Select(s => Convert.ToInt32(s)).ToArray();
var charges = parser.GetData("Charge").Select(s => Convert.ToInt32(s)).ToArray();
var protSequences = parser.GetData("Sequence").ToArray();
var modStrs = parser.GetData("Modifications").ToArray();
var compositions = parser.GetData("Composition").Select(Composition.Parse).ToArray();
var protMass = parser.GetData("Mass").Select(s => Convert.ToDouble(s)).ToArray();
var outputFileName = string.Format(@"D:\MassSpecFiles\training\Rescoring\QC_Shew_Intact_26Sep14_Bane_C2Column3_{0}_Rescored.tsv", ext);
using (var writer = new StreamWriter(outputFileName))
{
writer.WriteLine(string.Join("\t", parser.GetHeaders().ToArray(), 0, 15) + "\tScore\tEValue");
var lines = new string[parser.NumData];
//for (var i = 0; i < parser.NumData; i++)
Parallel.For(0, parser.NumData, i =>
{
var scan = scans[i];
var charge = charges[i];
var protSequence = protSequences[i];
var modStr = modStrs[i];
var sequence = Sequence.CreateSequence(protSequence, modStr, aminoAcidSet);
Assert.True(sequence.Composition.Equals(compositions[i] - Composition.H2O));
var ms2Spec = run.GetSpectrum(scan) as ProductSpectrum;
Assert.True(ms2Spec != null);
var scores = scorer.GetScores(sequence, charge, scan);
var deconvSpec = Deconvoluter.GetDeconvolutedSpectrum(ms2Spec, minCharge, maxCharge,
isotopeOffsetTolerance, filteringWindowSize, tolerance, 0.7);
var deconvScorer = new CompositeScorerBasedOnDeconvolutedSpectrum(deconvSpec, ms2Spec, tolerance,
comparer);
var graph = graphFactory.CreateScoringGraph(deconvScorer, protMass[i]);
var gf = new GeneratingFunction(graph);
gf.ComputeGeneratingFunction();
var specEvalue = gf.GetSpectralEValue(scores.Score);
var rowStr = parser.GetRows()[i];
var items = rowStr.Split('\t').ToArray();
var newRowStr = string.Join("\t", items, 0, 15);
//writer.WriteLine("{0}\t{1}\t{2}", newRowStr, scores.Score, specEvalue);
lock (lines)
{
lines[i] = string.Format("{0}\t{1}\t{2}", newRowStr, scores.Score, specEvalue);
}
//Console.WriteLine("{0}\t{1}\t{2}", items[0], scores.Score, specEvalue);
});
foreach (var line in lines)
{
writer.WriteLine(line);
}
}
Console.WriteLine("Done");
}
}
public void TestCompositeScoring()
{
var methodName = MethodBase.GetCurrentMethod().Name;
Utils.ShowStarting(methodName);
var pbfFilePath = Utils.GetPbfTestFilePath(false);
var pbfFile = Utils.GetTestFile(methodName, pbfFilePath);
// Configure amino acid set
var oxM = new SearchModification(Modification.Oxidation, 'M', SequenceLocation.Everywhere, false);
var dehydroC = new SearchModification(Modification.Dehydro, 'C', SequenceLocation.Everywhere, false);
var acetylN = new SearchModification(Modification.Acetylation, '*', SequenceLocation.ProteinNTerm, false);
const int numMaxModsPerProtein = 4;
var searchModifications = new List <SearchModification>
{
dehydroC,
oxM,
acetylN
};
var aaSet = new AminoAcidSet(searchModifications, numMaxModsPerProtein);
var comparer = new FilteredProteinMassBinning(aaSet, 50000, 28);
var run = PbfLcMsRun.GetLcMsRun(pbfFile.FullName);
const double filteringWindowSize = 1.1;
const int isotopeOffsetTolerance = 2;
var tolerance = new Tolerance(10);
const int minCharge = 1;
const int maxCharge = 20;
var graphFactory = new ProteinScoringGraphFactory(comparer, aaSet);
var aminoAcidSet = new AminoAcidSet();
//var scorer = new MatchedPeakPostScorer(tolerance, minCharge, maxCharge);
var scorer = new InformedTopDownScorer(run, aminoAcidSet, minCharge, maxCharge, tolerance);
if (pbfFile.DirectoryName == null)
{
Assert.Ignore("Ignoring test since cannot determine the parent directory of " + pbfFile.FullName);
}
var fileExt = new[] { "IcTarget", "IcDecoy" };
foreach (var ext in fileExt)
{
var resultFileName = Path.Combine(pbfFile.DirectoryName, Path.GetFileNameWithoutExtension(pbfFile.Name)) + string.Format("_{0}.tsv", ext);
var parser = new TsvFileParser(resultFileName);
var scans = parser.GetData("Scan").Select(s => Convert.ToInt32(s)).ToArray();
var charges = parser.GetData("Charge").Select(s => Convert.ToInt32(s)).ToArray();
var protSequences = parser.GetData("Sequence").ToArray();
var modStrs = parser.GetData("Modifications").ToArray();
var compositions = parser.GetData("Composition").Select(Composition.Parse).ToArray();
var protMass = parser.GetData("Mass").Select(s => Convert.ToDouble(s)).ToArray();
var outputFileName = Path.Combine(pbfFile.DirectoryName, Path.GetFileNameWithoutExtension(pbfFile.Name)) + string.Format("_{0}_Rescored.tsv", ext);
using (var writer = new StreamWriter(outputFileName))
{
writer.WriteLine(string.Join("\t", parser.GetHeaders().ToArray(), 0, 15) + "\tScore\tEValue");
var lines = new string[parser.NumData];
//for (var i = 0; i < parser.NumData; i++)
Parallel.For(0, 30, i =>
{
var scan = scans[i];
var charge = charges[i];
var protSequence = protSequences[i];
var modStr = modStrs[i];
var sequence = Sequence.CreateSequence(protSequence, modStr, aminoAcidSet);
// Assert.True(sequence.Composition.Equals(compositions[i] - Composition.H2O));
if (!(run.GetSpectrum(scan) is ProductSpectrum ms2Spec))
{
Console.WriteLine("Could not get the spectrum datafor scan {0}", scan);
}
public void TestGetScoreDistribution(int scanNum, string protSequence)
{
var methodName = MethodBase.GetCurrentMethod().Name;
Utils.ShowStarting(methodName);
var pbfFilePath = Utils.GetPbfTestFilePath(false);
var pbfFile = Utils.GetTestFile(methodName, pbfFilePath);
if (!pbfFile.Exists)
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, pbfFile);
}
const string modStr = "";
const int maxCharge = 20;
const int minCharge = 1;
const double filteringWindowSize = 1.1;
const int isotopeOffsetTolerance = 2;
var tolerance = new Tolerance(10);
var run = PbfLcMsRun.GetLcMsRun(pbfFile.FullName);
// Configure amino acid set
var oxM = new SearchModification(Modification.Oxidation, 'M', SequenceLocation.Everywhere, false);
var dehydroC = new SearchModification(Modification.Dehydro, 'C', SequenceLocation.Everywhere, false);
var acetylN = new SearchModification(Modification.Acetylation, '*', SequenceLocation.ProteinNTerm, false);
const int numMaxModsPerProtein = 4;
var searchModifications = new List <SearchModification>
{
dehydroC,
oxM,
acetylN
};
var aaSet = new AminoAcidSet(searchModifications, numMaxModsPerProtein);
var comparer = new FilteredProteinMassBinning(aaSet, 50000, 28);
//Console.WriteLine("{0}\t{1}", comparer.NumberOfBins, comparer.GetBinNumber(proteinMass));
var stopwatch = Stopwatch.StartNew();
var graphFactory = new ProteinScoringGraphFactory(comparer, aaSet);
stopwatch.Stop();
Console.WriteLine(@"edge generation elapsed time = {0:0.000} sec", (stopwatch.ElapsedMilliseconds) / 1000.0d);
var stopwatch2 = Stopwatch.StartNew();
var sequence = Sequence.CreateSequence(protSequence, modStr, aaSet);
var proteinMass = sequence.Mass + Composition.H2O.Mass;
Console.WriteLine("Mass = {0}", proteinMass);
var spectrum = run.GetSpectrum(scanNum) as ProductSpectrum;
var deconvSpec = Deconvoluter.GetDeconvolutedSpectrum(spectrum, minCharge, maxCharge,
isotopeOffsetTolerance, filteringWindowSize, tolerance, 0.7);
stopwatch.Restart();
var scorer = new CompositeScorerBasedOnDeconvolutedSpectrum(deconvSpec, spectrum, tolerance, comparer);
var graph = graphFactory.CreateScoringGraph(scorer, proteinMass);
stopwatch.Stop();
Console.WriteLine(@"node generation elapsed time = {0:0.000} sec", (stopwatch.ElapsedMilliseconds) / 1000.0d);
stopwatch.Reset();
stopwatch.Start();
var gf = new GeneratingFunction(graph);
gf.ComputeGeneratingFunction();
//gf.ComputeGeneratingFunction(graph);
stopwatch.Stop();
Console.WriteLine(@"computing generation function = {0:0.000} sec", (stopwatch.ElapsedMilliseconds) / 1000.0d);
var scoreDist = gf.GetScoreDistribution();
Console.WriteLine("{0}-{1}", scoreDist.MinScore, scoreDist.MaxScore);
Console.WriteLine("{0} : {1}", "score", "specEValue");
for (var score = 15; score <= gf.MaximumScore; score++)
{
var specEvalue = gf.GetSpectralEValue(score);
Console.WriteLine("{0} : {1}", score, specEvalue);
}
stopwatch2.Stop();
Console.WriteLine(@"TOTAL computing generation function = {0:0.000} sec", stopwatch2.ElapsedMilliseconds / 1000.0d);
}
public void TestCompositeScoring()
{
var methodName = MethodBase.GetCurrentMethod().Name;
Utils.ShowStarting(methodName);
var pbfFilePath = Utils.GetPbfTestFilePath(false);
var pbfFile = Utils.GetTestFile(methodName, pbfFilePath);
// Configure amino acid set
var oxM = new SearchModification(Modification.Oxidation, 'M', SequenceLocation.Everywhere, false);
var dehydroC = new SearchModification(Modification.Dehydro, 'C', SequenceLocation.Everywhere, false);
var acetylN = new SearchModification(Modification.Acetylation, '*', SequenceLocation.ProteinNTerm, false);
const int numMaxModsPerProtein = 4;
var searchModifications = new List <SearchModification>
{
dehydroC,
oxM,
acetylN
};
var aaSet = new AminoAcidSet(searchModifications, numMaxModsPerProtein);
var comparer = new FilteredProteinMassBinning(aaSet, 50000, 28);
var run = PbfLcMsRun.GetLcMsRun(pbfFile.FullName);
const double filteringWindowSize = 1.1;
const int isotopeOffsetTolerance = 2;
var tolerance = new Tolerance(10);
const int minCharge = 1;
const int maxCharge = 20;
var graphFactory = new ProteinScoringGraphFactory(comparer, aaSet);
var aminoAcidSet = new AminoAcidSet();
//var scorer = new MatchedPeakPostScorer(tolerance, minCharge, maxCharge);
var scorer = new InformedTopDownScorer(run, aminoAcidSet, minCharge, maxCharge, tolerance);
if (pbfFile.DirectoryName == null)
{
Assert.Ignore("Ignoring test since cannot determine the parent directory of " + pbfFile.FullName);
}
var fileExt = new string[] { "IcTarget", "IcDecoy" };
foreach (var ext in fileExt)
{
var resultFileName = Path.Combine(pbfFile.DirectoryName, Path.GetFileNameWithoutExtension(pbfFile.Name)) + string.Format("_{0}.tsv", ext);
var parser = new TsvFileParser(resultFileName);
var scans = parser.GetData("Scan").Select(s => Convert.ToInt32((string)s)).ToArray();
var charges = parser.GetData("Charge").Select(s => Convert.ToInt32(s)).ToArray();
var protSequences = parser.GetData("Sequence").ToArray();
var modStrs = parser.GetData("Modifications").ToArray();
var compositions = parser.GetData("Composition").Select(Composition.Parse).ToArray();
var protMass = parser.GetData("Mass").Select(s => Convert.ToDouble(s)).ToArray();
var outputFileName = Path.Combine(pbfFile.DirectoryName, Path.GetFileNameWithoutExtension(pbfFile.Name)) + string.Format("_{0}_Rescored.tsv", ext);
using (var writer = new StreamWriter(outputFileName))
{
writer.WriteLine(string.Join("\t", parser.GetHeaders().ToArray(), 0, 15) + "\tScore\tEValue");
var lines = new string[parser.NumData];
//for (var i = 0; i < parser.NumData; i++)
Parallel.For(0, 30, i =>
{
var scan = scans[i];
var charge = charges[i];
var protSequence = protSequences[i];
var modStr = modStrs[i];
var sequence = Sequence.CreateSequence(protSequence, modStr, aminoAcidSet);
// Assert.True(sequence.Composition.Equals(compositions[i] - Composition.H2O));
var ms2Spec = run.GetSpectrum(scan) as ProductSpectrum;
if (ms2Spec == null)
{
Console.WriteLine("Could not get the spectrum datafor scan {0}", scan);
}
else
{
Assert.True(ms2Spec != null);
var scores = scorer.GetScores(sequence, charge, scan);
var deconvSpec = Deconvoluter.GetDeconvolutedSpectrum(ms2Spec, minCharge, maxCharge,
isotopeOffsetTolerance, filteringWindowSize, tolerance, 0.7);
var deconvScorer = new CompositeScorerBasedOnDeconvolutedSpectrum(deconvSpec, ms2Spec, tolerance,
comparer);
var graph = graphFactory.CreateScoringGraph(deconvScorer, protMass[i]);
var gf = new GeneratingFunction(graph);
gf.ComputeGeneratingFunction();
var specEvalue = gf.GetSpectralEValue(scores.Score);
var rowStr = parser.GetRows()[i];
var items = rowStr.Split('\t').ToArray();
var newRowStr = string.Join("\t", items, 0, 15);
//writer.WriteLine("{0}\t{1}\t{2}", newRowStr, scores.Score, specEvalue);
lines[i] = string.Format("{0}\t{1}\t{2}", newRowStr, scores.Score, specEvalue);
//Console.WriteLine("{0}\t{1}\t{2}", items[0], scores.Score, specEvalue);
}
});
foreach (var line in (from item in lines where !string.IsNullOrWhiteSpace(item) select item).Take(20))
{
Console.WriteLine(line);
}
}
Console.WriteLine("Done");
}
}
public void TestGetScoreDistribution()
{
var methodName = MethodBase.GetCurrentMethod().Name;
TestUtils.ShowStarting(methodName);
const string rawFile = @"D:\MassSpecFiles\training\raw\QC_Shew_Intact_26Sep14_Bane_C2Column3.pbf";
const string idFileFolder = @"D:\MassSpecFiles\training\IdScoring\MSPF_trainset";
const int scanNum = 5927;
const string protSequence = "MNKSELIEKIASGADISKAAAGRALDSFIAAVTEGLKEGDKISLVGFGTFEVRERAERTGRNPQTGEEIKIAAAKIPAFKAGKALKDAVN";
const string modStr = "";
var idFile = string.Format(@"{0}\QC_Shew_Intact_26Sep14_Bane_C2Column3_IcTda.tsv", idFileFolder);
if (!File.Exists(idFile))
{
return;
}
//Console.WriteLine(dataset);
if (!File.Exists(rawFile))
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, rawFile);
}
const int maxCharge = 20;
const int minCharge = 1;
const double filteringWindowSize = 1.1;
const int isotopeOffsetTolerance = 2;
var tolerance = new Tolerance(10);
var run = PbfLcMsRun.GetLcMsRun(rawFile);
// Configure amino acid set
var oxM = new SearchModification(Modification.Oxidation, 'M', SequenceLocation.Everywhere, false);
var dehydroC = new SearchModification(Modification.Dehydro, 'C', SequenceLocation.Everywhere, false);
var acetylN = new SearchModification(Modification.Acetylation, '*', SequenceLocation.ProteinNTerm, false);
const int numMaxModsPerProtein = 4;
var searchModifications = new List <SearchModification>
{
dehydroC,
oxM,
acetylN
};
var aaSet = new AminoAcidSet(searchModifications, numMaxModsPerProtein);
var comparer = new FilteredProteinMassBinning(aaSet, 50000, 28);
//Console.WriteLine("{0}\t{1}", comparer.NumberOfBins, comparer.GetBinNumber(proteinMass));
var stopwatch = Stopwatch.StartNew();
var graphFactory = new ProteinScoringGraphFactory(comparer, aaSet);
stopwatch.Stop();
Console.WriteLine(@"edge generation elapsed time = {0:0.000} sec", (stopwatch.ElapsedMilliseconds) / 1000.0d);
var n = 0;
var stopwatch2 = Stopwatch.StartNew();
var sequence = Sequence.CreateSequence(protSequence, modStr, aaSet);
var proteinMass = sequence.Mass + Composition.H2O.Mass;
Console.WriteLine("Mass = {0}", proteinMass);
var spectrum = run.GetSpectrum(scanNum) as ProductSpectrum;
var deconvSpec = Deconvoluter.GetDeconvolutedSpectrum(spectrum, minCharge, maxCharge,
isotopeOffsetTolerance, filteringWindowSize, tolerance, 0.7);
stopwatch.Restart();
var scorer = new CompositeScorerBasedOnDeconvolutedSpectrum(deconvSpec, spectrum, tolerance, comparer);
var graph = graphFactory.CreateScoringGraph(scorer, proteinMass);
stopwatch.Stop();
Console.WriteLine(@"node generation elapsed time = {0:0.000} sec", (stopwatch.ElapsedMilliseconds) / 1000.0d);
stopwatch.Reset();
stopwatch.Start();
var gf = new GeneratingFunction(graph);
gf.ComputeGeneratingFunction();
//gf.ComputeGeneratingFunction(graph);
stopwatch.Stop();
Console.WriteLine(@"computing generation function = {0:0.000} sec", (stopwatch.ElapsedMilliseconds) / 1000.0d);
var scoreDist = gf.GetScoreDistribution();
Console.WriteLine("{0}-{1}", scoreDist.MinScore, scoreDist.MaxScore);
for (var score = 45; score <= gf.MaximumScore; score++)
{
var specEvalue = gf.GetSpectralEValue(score);
Console.WriteLine("{0} : {1}", score, specEvalue);
}
stopwatch2.Stop();
Console.WriteLine(@"TOTAL computing generation function = {0:0.000} sec", (stopwatch2.ElapsedMilliseconds) / 1000.0d);
}
