/*
* Writes the result database to a file, to make it faster to re-initialize the
* software
*/
//public static void writeResultDatabaseToFile(String file_path, ResultDatabase rd)
//{
// log.Debug("Writing Result Database to a file...");
// try
// {
// StreamWriter writer = new StreamWriter(file_path);
// log.Debug("File name: " + file_path);
// // Get all IDs
// List<IDs> ids = new List<IDs>(rd.getIDs());
// // Sort by scan number
// ids.Sort((IDs x, IDs y) => (x.getScanNum()).CompareTo(y.getScanNum()));
// // Write header
// String[] header = new String[] { "scan", "scan_t", "peptide_mass", "peptide_sequence", "parent_proteins",
// "peptide_evidence", "peptide_reference", "database_sequence_id", "xCorr", "deltaCN", "deltaCNStar",
// "spscore", "sprank", "evalue" };
// writer.Write(String.Join("\t", header));
// foreach (IDs id in ids)
// {
// writer.Write("\n" + outputIDToTSVFormat(id));
// writer.Flush();
// }
// writer.Flush();
// writer.Close();
// }
// catch (Exception e)
// {
// Console.WriteLine(e.ToString());
// log.Error("Writing file unsuccessful!!!");
// Environment.Exit(0);
// }
// log.Debug("Writing file successful.");
//}
/*
* Write the identification features used for training the logistic regression
* classifier
*/
//public static void writeIdentificationFeaturesFile(String file_path,
// List<IdentificationFeatures> positiveTrainingSet,
// List<IdentificationFeatures> negativeTrainingSet)
//{
// log.Debug("Writing Identification Features to a file...");
// try
// {
// StreamWriter writer = new StreamWriter(file_path);
// log.Debug("File name: " + file_path);
// // Write header TODO remove
// String header = "label," + IdentificationFeatures.getHeader();
// writer.Write(header);
// // in the first column, 1 indicates positive training set
// foreach (IdentificationFeatures i in positiveTrainingSet)
// {
// writer.Write("\n" + "1," + i.WriteToFile());
// writer.Flush();
// }
// // in the first column, 0 indicates negative training set
// foreach (IdentificationFeatures i in negativeTrainingSet)
// {
// writer.Write("\n" + "0," + i.WriteToFile());
// writer.Flush();
// }
// writer.Flush();
// writer.Close();
// }
// catch (Exception e)
// {
// e.printStackTrace();
// log.Error("Writing file unsuccessful!!!");
// System.exit(0);
// }
// log.Debug("Writing file successful.");
//}
/*
* Useful for outputting the IDs object in the correct order for
* writeResultDatabaseToFile
*/
private static String outputIDToTSVFormat(IDs id)
{
return(id.getScanNum() + "\t" + id.getScanTime() + "\t" + id.getPeptideMass() + "\t" + id.getPeptideSequence()
+ "\t" + id.getParentProteinAccessions() + "\t" + id.getPepEvid() + "\t" + id.getPepRef() + "\t"
+ id.getDBSeqID() + "\t" + id.getXCorr() + "\t" + id.getDeltaCN() + "\t" + id.getDeltaCNStar() + "\t"
+ id.getSPScore() + "\t" + id.getSPRank() + "\t" + id.getEValue());
}
public static void WritePSM(IDs id)
{
IDWriter.WriteLine(String.Join("\t", id.getScanNum().ToString(), id.getScanTime().ToString(), id.getPeptideSequence().ToString(),
id.getPeptideMass().ToString(), id.getXCorr().ToString(), id.getDeltaCN().ToString(), String.Join(",", id.getParentProteinAccessions())));
}
public static void CometSingleSearchTest()
{
String idx = "C:\\Coding\\2019LavalleeLab\\GitProjectRealTimeMS\\TestData\\PreComputedFiles\\uniprot_SwissProt_Human_1_11_2017_decoyConcacenated.fasta.idx";
//String idx = "C:\\temp\\comet_2019015\\comet_source_2019015\\IDXMake\\uniprot_SwissProt_Human_1_11_2017_decoyConcacenated.fasta.idx";
String param = "C:\\Coding\\2019LavalleeLab\\temp2\\ExampleDataSet\\2019.comet.params";
CometSingleSearch.InitializeComet(idx, param);
CometSingleSearch.QualityCheck();
Program.ExitProgram(1);
String dataRoot = "C:\\Users\\LavalleeLab\\Documents\\JoshTemp\\MealTimeMS_APITestRun\\Data\\";
String outputRoot = "C:\\Users\\LavalleeLab\\Documents\\JoshTemp\\MealTimeMS_APITestRun\\Output\\";
//String mzmlPath = dataRoot+"60minMZMLShrink.csv";
String mzmlPath = dataRoot + "8001.ms2.txt";
String dbPath = dataRoot + "tinyDB.fasta.idx"; //
String outputPath = outputRoot + "output.txt";
String paramsPath = dataRoot + "comet.params";
MZMLFile mzml = Loader.parseMS2File(mzmlPath);
//MZMLFile mzml = null;
CometSingleSearch.InitializeComet(dbPath, paramsPath);
var watch = System.Diagnostics.Stopwatch.StartNew();
int counter = 0;
Console.WriteLine("Starting comet search");
WriterClass.initiateWriter(outputPath);
for (int i = 0; i < 1; i++)
{
if (i % 1 == 0)
{
Spectra spec = mzml.getSpectraArray()[i];
if (spec.getMSLevel() != 2)
{
continue;
}
Console.WriteLine("scanNum {0} RT {2} Mass {2} MSLevel {3}", spec.getScanNum(), spec.getStartTime(),
spec.getCalculatedPrecursorMass(), spec.getMSLevel());
IDs id = null;
if (CometSingleSearch.Search(spec, out id))
{
String outLine = String.Format("{0}\t{1}\txcorr\t{2}\tdcn\t{3}", id.getScanNum(), id.getPeptideSequence(), id.getXCorr(), id.getDeltaCN());
Console.WriteLine(outLine);
WriterClass.writeln(outLine);
}
else
{
Console.WriteLine("Spectrum cannot be matched\n");
}
counter++;
}
}
watch.Stop();
Console.WriteLine("Comet search of " + counter + " spectra took " + watch.ElapsedMilliseconds + " milliseconds");
WriterClass.CloseWriter();
}
//outputs the scan information, only used for testing ,
//now pretty much depricated, wouldn't recommend using it
private static void DisplayScan(Scan scan, IDs id)
{
StringBuilder writeOut = new StringBuilder();
writeOut.Append(scan.getDetailedString());
StringBuilder consoleOut = new StringBuilder();
switch (outputLevel)
{
case 0:
consoleOut.Append(scan.getDetailedString());
break;
case 1:
consoleOut.Append(scan.getSimpleString());
break;
case 2:
if (scan.GetSpectra().getMSLevel() == 2)
{
if (id != null)
{
consoleOut.AppendLine(id.ToString());
writeOut.AppendLine(id.ToString());
}
else
{
consoleOut.Append(String.Format("scanNum {0} cannot be matched to a peptide", id.getScanNum()));
}
}
break;
case 3:
consoleOut.Append("available info: ");
foreach (String name in scan.infoTable.Keys)
{
consoleOut.Append("\"" + name + "\" ");
}
break;
}
writeOut.AppendLine();
consoleOut.AppendLine();
WriterClass.writeln(writeOut.ToString());
if (scan.ID % GlobalVar.ScansPerOutput == 0)
{
log.Info(consoleOut.ToString());
}
}
