public void TestProMexFilter()
{
var methodName = MethodBase.GetCurrentMethod().Name;
TestUtils.ShowStarting(methodName);
const string specFilePath = @"\\proto-2\UnitTest_Files\InformedProteomics_TestFiles\TopDown\ProductionQCShew\QC_Shew_Intact_26Sep14_Bane_C2Column3.raw";
if (!File.Exists(specFilePath))
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, specFilePath);
}
var run = PbfLcMsRun.GetLcMsRun(specFilePath, 0, 0);
const string ms1FtPath = @"\\proto-2\UnitTest_Files\InformedProteomics_TestFiles\TopDown\ProductionQCShew\QC_Shew_Intact_26Sep14_Bane_C2Column3.ms1ft";
if (!File.Exists(ms1FtPath))
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, ms1FtPath);
}
var filter = new Ms1FtFilter(run, new Tolerance(10), ms1FtPath);
// Console.WriteLine("ScanNums: {0}", string.Join("\t",filter.GetMatchingMs2ScanNums(8480.327609)));
Assert.IsTrue(filter.GetMatchingMs2ScanNums(8480.327609).Contains(5255));
}
public void TestReadingProMexFile(double massToFind, string expectedScanNumbers)
{
var methodName = MethodBase.GetCurrentMethod().Name;
Utils.ShowStarting(methodName);
var pbfFilePath = Utils.GetPbfTestFilePath(false);
var pbfFile = Utils.GetTestFile(methodName, pbfFilePath);
var promexFilePath = Path.Combine(Utils.DEFAULT_SPEC_FILES_FOLDER, "QC_Shew_Intact_26Sep14_Bane_C2Column3_Excerpt.ms1ft");
var promexFile = Utils.GetTestFile(methodName, promexFilePath);
var run = PbfLcMsRun.GetLcMsRun(pbfFile.FullName);
Console.Write("Reading ProMex results...");
var ms1Filter = new Ms1FtFilter(run, new Tolerance(10), promexFile.FullName);
Console.WriteLine();
var matchingScanNums = new SortedSet <int>();
foreach (var item in ms1Filter.GetMatchingMs2ScanNums(massToFind))
{
matchingScanNums.Add(item);
}
var scanNumList = string.Join(",", matchingScanNums);
Console.WriteLine("Scans with mass {0}:", massToFind);
Console.WriteLine(scanNumList);
var expectedScanNumList = expectedScanNumbers.Split(',');
var matchCount = 0;
foreach (var scanNumText in expectedScanNumList)
{
var scanNum = int.Parse(scanNumText);
if (!matchingScanNums.Contains(scanNum))
{
Assert.Fail("Did not find scan {0} for mass {1}", scanNum, massToFind);
}
matchCount++;
}
Assert.AreEqual(matchCount, matchingScanNums.Count, "Found extra matching scan nums vs. what was expected");
}
public void TestReadingProMexFile()
{
var methodName = MethodBase.GetCurrentMethod().Name;
TestUtils.ShowStarting(methodName);
const string rawFilePath = @"\\proto-11\MSXML_Cache\PBF_Gen_1_214\2014_3\QC_Shew_Intact_26Sep14_Bane_C2Column3.pbf";
if (!File.Exists(rawFilePath))
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, rawFilePath);
}
var run = PbfLcMsRun.GetLcMsRun(rawFilePath);
const string promexFileName = @"\\Proto-5\VOrbiETD02\2014_3\QC_Shew_Intact_26Sep14_Bane_C2Column3\MSP201508271107_Auto1226713\QC_Shew_Intact_26Sep14_Bane_C2Column3.ms1ft";
Console.Write("Reading ProMex results...");
var ms1Filter = new Ms1FtFilter(run, new Tolerance(10), promexFileName);
Console.WriteLine(string.Join(",", ms1Filter.GetMatchingMs2ScanNums(3016.6583)));
}
public void TestFeatureId()
{
var methodName = MethodBase.GetCurrentMethod().Name;
TestUtils.ShowStarting(methodName);
const string dataSet = @"H:\Research\QCShew_TopDown\Production\QC_Shew_Intact_26Sep14_Bane_C2Column3";
if (!File.Exists(dataSet))
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, dataSet);
}
// Feature: 5236-5286 6-12 8480.3681 5
const int minScanNum = 5236;
const int maxScanNum = 5286;
const double featureMass = 8480.3681;
//const int minScanNum = 7251;
//const int maxScanNum = 7326;
//const double featureMass = 32347.18;
// const int minScanNum = 4451;
// const int maxScanNum = 4541;
// const double featureMass = 31267.95;
var tolerance = new Tolerance(10);
var relaxedTolerance = new Tolerance(20);
const int minTagLength = 5;
const int minMergedTagLength = 7;
const int minNumTagMatches = 1;
var rawFileName = MassSpecDataReaderFactory.ChangeExtension(dataSet, ".raw");
var run = PbfLcMsRun.GetLcMsRun(rawFileName);
var aminoAcidSet = AminoAcidSet.GetStandardAminoAcidSet();
var featureFileName = MassSpecDataReaderFactory.ChangeExtension(dataSet, ".ms1ft");
var filter = new Ms1FtFilter(run, tolerance, featureFileName);
var ms2ScanNums =
filter.GetMatchingMs2ScanNums(featureMass)
.Where(scanNum => scanNum > minScanNum && scanNum < maxScanNum)
.ToArray();
const string tagFileName = dataSet + ".seqtag"; //"_MinLength3.seqtag"; //Path.ChangeExtension(dataSet, ".seqtag");
const string fastaFilePath = @"H:\Research\QCShew_TopDown\Production\ID_002216_235ACCEA.fasta";
if (!File.Exists(fastaFilePath))
{
Assert.Ignore(@"Skipping test {0} since file not found: {1}", methodName, fastaFilePath);
}
var fastaDb = new FastaDatabase(fastaFilePath);
var searchableDb = new SearchableDatabase(fastaDb);
var tagParser = new SequenceTagParser(tagFileName, minTagLength);
var proteinsToTags = new Dictionary <string, IList <MatchedTag> >();
foreach (var ms2ScanNum in ms2ScanNums)
{
var tags = tagParser.GetSequenceTags(ms2ScanNum);
foreach (var tag in tags)
{
var matchedIndices = searchableDb.FindAllMatchedSequenceIndices(tag.Sequence).ToArray();
foreach (var index in matchedIndices)
{
var protein = fastaDb.GetProteinName(index);
var startIndex = fastaDb.GetZeroBasedPositionInProtein(index);
var matchedTag = new MatchedTag(tag, startIndex, featureMass);
IList <MatchedTag> existingTags;
if (proteinsToTags.TryGetValue(protein, out existingTags))
{
existingTags.Add(matchedTag);
}
else
{
proteinsToTags.Add(protein, new List <MatchedTag> {
matchedTag
});
}
}
}
}
foreach (var entry in proteinsToTags.OrderByDescending(e => e.Value.Count))
{
if (entry.Value.Count < minNumTagMatches)
{
break;
}
var proteinName = entry.Key;
var proteinSequence = fastaDb.GetProteinSequence(proteinName);
var protein = new Sequence(proteinSequence, aminoAcidSet);
Console.WriteLine(proteinName + "\t" + entry.Value.Count);
var matchedTagSet = new MatchedTagSet(proteinSequence, aminoAcidSet,
tolerance, relaxedTolerance);
Console.WriteLine("********** Before merging");
foreach (var matchedTag in entry.Value)
{
var seq = proteinSequence.Substring(matchedTag.StartIndex,
matchedTag.EndIndex - matchedTag.StartIndex);
var nTermMass = protein.GetMass(0, matchedTag.StartIndex);
var cTermMass = protein.GetMass(matchedTag.EndIndex, protein.Count);
Console.WriteLine("\t{0}\t{1}\t{2}\t{3}\t{4}\t{5}",
(matchedTag.NTermFlankingMass - nTermMass), seq, (matchedTag.CTermFlankingMass - cTermMass), matchedTag.StartIndex,
matchedTag.IsNTermFlankingMassReliable, matchedTag.IsCTermFlankingMassReliable);
matchedTagSet.Add(matchedTag);
}
Console.WriteLine("********** After merging");
foreach (var matchedTag in matchedTagSet.Tags)
{
if (matchedTag.Length < minMergedTagLength)
{
continue;
}
var seq = proteinSequence.Substring(matchedTag.StartIndex,
matchedTag.EndIndex - matchedTag.StartIndex);
var nTermMass = protein.GetMass(0, matchedTag.StartIndex);
var cTermMass = protein.GetMass(matchedTag.EndIndex, protein.Count);
Console.WriteLine("\t{0}\t{1}\t{2}\t{3}\t{4}\t{5}",
(matchedTag.NTermFlankingMass - nTermMass), seq, (matchedTag.CTermFlankingMass - cTermMass), matchedTag.StartIndex,
matchedTag.IsNTermFlankingMassReliable, matchedTag.IsCTermFlankingMassReliable);
}
break;
}
}
