/// <summary>
/// Returns a list of max scores, followed by the peptide in DB.
/// </summary>
/// <param name="peptide"></param>
/// <param name="theDB"></param>
/// <returns></returns>
public KeyValuePair <List <int>, List <string> > GetClosestPeptideInDB(char[] peptide, List <FastaItem> theDB)
{
List <int> Scores = new List <int>();
List <string> Closest = new List <string>();
for (int i = 0; i < theDB.Count; i++)
{
FastaItem fi = theDB[i];
List <int> res = Align(peptide, fi.Sequence.ToCharArray()).ToList();
if (res.Count < peptide.Length)
{
Scores.Add(-1);
Closest.Add("-1");
continue;
}
int maxScore = res.Max();
int MaxScorePos = res.ToList().IndexOf(maxScore);
int correction = 0;
if (fi.Sequence.Length - 1 < MaxScorePos + peptide.Length)
{
correction = MaxScorePos + peptide.Length - fi.Sequence.Length;
}
string closestPeptideInProteinDB = new string(fi.Sequence.ToArray()).Substring(MaxScorePos, peptide.Length - correction);
Scores.Add(maxScore);
Closest.Add(closestPeptideInProteinDB);
}
return(new KeyValuePair <List <int>, List <string> >(Scores, Closest));
}
public ProteinAnalysis(FastaItem fi, double coverage, List <PeptideAnalysis> myPepAnalysis)
{
MyFastaItem = fi;
Coverage = coverage;
MyPepAnalyses = myPepAnalysis;
myPepAnalysis.Sort((a, b) => a.Sequence.Length.CompareTo(b.Sequence.Length));
}
public ProtQuant(FastaItem fi, PepQuant pq)
{
MyFastaItem = fi;
MyPepQuants = new List <PepQuant>()
{
pq
};
}
private void DisplayPeptides(List <AlignmentResult> alns, FastaItem thisProtein = null)
{
List <object> displayItems = new List <object>();
foreach (AlignmentResult aln in alns)
{
string dbPep = "NA";
if (thisProtein != null)
{
dbPep = mAligner.GetClosestPeptideInASequence(PatternTools.pTools.CleanPeptide(aln.DeNovoRegistries[0].PtmSequence, true).ToCharArray(), thisProtein.Sequence.ToCharArray());
}
else if (thisProtein == null && aln.ProtIDs.Count > 0)
{
List <string> pepsInDB = new List <string>();
foreach (string p in aln.ProtIDs)
{
FastaItem aProt = MyResultPackage.MyFasta.Find(a => a.SequenceIdentifier.Equals(p));
pepsInDB.Add(mAligner.GetClosestPeptideInASequence(PatternTools.pTools.CleanPeptide(aln.DeNovoRegistries[0].PtmSequence, true).ToCharArray(), aProt.Sequence.ToCharArray()));
}
pepsInDB = pepsInDB.Distinct().ToList();
dbPep = string.Join(", ", pepsInDB);
}
foreach (DeNovoR dnvr in aln.DeNovoRegistries)
{
byte[] peptideBytes = Encoding.ASCII.GetBytes(PatternTools.pTools.CleanPeptide(dnvr.PtmSequence, true));
int IDScore = -1;
if (thisProtein != null)
{
IDScore = mAligner.IDScore(peptideBytes, thisProtein.SequenceInBytes);
}
displayItems.Add(new
{
FileName = dnvr.FileName,
ScanNo = dnvr.ScanNumber,
Z = dnvr.Charge,
Redundancy = aln.ProtIDs.Count,
DeNovoScore = dnvr.DeNovoScore,
DeNovoSeq = dnvr.PtmSequence,
DBSeq = dbPep,
Similarity = aln.SimilarityScore,
//Identity = IDScore + " (" + Math.Round(((double)IDScore / (double)PatternTools.pTools.CleanPeptide(dnvr.PtmSequence, true).Length), 3) + ")"
});
}
}
DataGridAln.ItemsSource = displayItems;
}
private void DataGridProteins_SelectionChanged(object sender, SelectionChangedEventArgs e)
{
object theSelection = DataGridProteins.SelectedItem;
Dictionary <string, object> dict = theSelection.GetType().GetProperties().ToDictionary(x => x.Name, x => x.GetValue(theSelection, null));
FastaItem thisProtein = MyResultPackage.MyFasta.Find(a => a.SequenceIdentifier.Equals(dict["ID"]));
List <AlignmentResult> alns = MyResultPackage.Alignments.FindAll(a => a.ProtIDs.Contains(dict["ID"]));
DisplayPeptides(alns, thisProtein);
}
/// <summary>
/// Will perform a coverage plot
/// </summary>
/// <param name="theProtein">The PatternTools Fasta Item</param>
/// <param name="peptides">A List of Tuples were the first item is a list of positions were this peptide aligns with the protein, the second item is the peptide sequence</param>
public void Plot(FastaItem theProtein, List <Tuple <List <int>, string> > peptides)
{
peptides.Sort((a, b) => a.Item1[0].CompareTo(b.Item1[0]));
PlotModel MyModel = new PlotModel();
MyModel.Title = theProtein.SequenceIdentifier;
MyModel.IsLegendVisible = false;
IntervalBarSeries intervalBarSeriesProtein = new IntervalBarSeries();
intervalBarSeriesProtein.Title = theProtein.SequenceIdentifier;
intervalBarSeriesProtein.Items.Add(new IntervalBarItem(0, theProtein.Sequence.Length));
var categoryAxis1 = new CategoryAxis();
categoryAxis1.Position = AxisPosition.Left;
categoryAxis1.Labels.Add(theProtein.SequenceIdentifier);
MyModel.Series.Add(intervalBarSeriesProtein);
IntervalBarSeries intervalBarSeriesPeptide = new IntervalBarSeries();
//Lets insert a blank entry so that the first peptide appears in the first row
intervalBarSeriesPeptide.FillColor = OxyColors.AliceBlue;
intervalBarSeriesPeptide.Items.Add(new IntervalBarItem(0, 0));
foreach (Tuple <List <int>, string> peptide in peptides)
{
foreach (int index in peptide.Item1)
{
categoryAxis1.Labels.Add(peptide.Item2);
intervalBarSeriesPeptide.Title = peptide.Item2;
intervalBarSeriesPeptide.Items.Add(new IntervalBarItem(index, index + peptide.Item2.Length));
//And one series to show the coverage on the protein
IntervalBarSeries intervalBarSeriesPeptideProtein = new IntervalBarSeries();
intervalBarSeriesPeptideProtein.FillColor = OxyColors.AliceBlue;
intervalBarSeriesPeptideProtein.Items.Add(new IntervalBarItem(index, index + peptide.Item2.Length));
MyModel.Series.Add(intervalBarSeriesPeptideProtein);
}
}
MyModel.Series.Add(intervalBarSeriesPeptide);
MyModel.Axes.Add(categoryAxis1);
MyPlot.Model = MyModel;
}
private List <string> GetDBSequences(FastaItem fi)
{
List <AlignmentResult> alns = MyResultPackage.Alignments.FindAll(a => a.ProtIDs.Contains(fi.SequenceIdentifier));
List <string> dnvPeptides = (from a in alns
from d in a.DeNovoRegistries
select PatternTools.pTools.CleanPeptide(d.PtmSequence, true)).Distinct().ToList();
List <string> sequencePeptides = (from dnv in dnvPeptides
select mAligner.GetClosestPeptideInASequence(dnv.ToArray(), fi.Sequence.ToCharArray())).Distinct().ToList();
return(sequencePeptides);
}
private void DataGridProteinView_SelectionChanged(object sender, SelectionChangedEventArgs e)
{
try
{
int si = DataGridProteinView.SelectedIndex;
Dictionary <string, object> ao = PatternTools.pTools.AnonymousToDictionary(DataGridProteinView.SelectedItems[0]);
FastaItem theKey = MyFastaItems.Find(a => a.SequenceIdentifier.Equals(ao["ProtID"].ToString()));
DataGridPeptideView.ItemsSource = protPepDictTMP[theKey].Select(a => new { Sequence = a.Sequence, Binomial_PValue = Math.Round(a.BinomialProbability, 4), Paired_TTest_Pvalue = Math.Round(a.TTest, 4), AVGLogFold = Math.Round(a.AVGLogFold, 4), Redundancy = a.MappableProteins.Count, SpecCount = a.MyQuants.Count, MissingValues = a.MissingValues });
LabelSelectedProtein.Content = "Selected protein: " + ao["ProtID"].ToString() + " " + ao["Description"].ToString();
}
catch (Exception e2)
{
Console.WriteLine(e2.Message);
}
}
private void buttonGo_Click(object sender, EventArgs e)
{
saveFileDialog1.Filter = "Fasta Files | *.fasta";
if (saveFileDialog1.ShowDialog() != System.Windows.Forms.DialogResult.Cancel)
{
//Extract IDs
string[] lines = Regex.Split(richTextBoxFastaIDs.Text, "\n");
List <FastaItem> fastaItems = new List <FastaItem>(lines.Length);
foreach (string line in lines)
{
string[] cols = Regex.Split(line, "\t");
int index = MyRP.MyProteins.MyProteinList.FindIndex(a => a.Locus.Equals(cols[0]));
if (index == -1)
{
Console.WriteLine("Locus " + cols[0] + "not found in the results");
continue;
}
MyProtein prot = MyRP.MyProteins.MyProteinList[index];
FastaItem fi = new FastaItem();
fi.Description = prot.Description;
fi.Sequence = prot.Sequence;
fi.SequenceIdentifier = prot.Locus;
fastaItems.Add(fi);
}
//And now save the fasta sequences
StreamWriter sw = new StreamWriter(saveFileDialog1.FileName);
foreach (FastaItem fi in fastaItems)
{
sw.WriteLine(">" + fi.SequenceIdentifier + " " + fi.Description);
sw.WriteLine(fi.Sequence);
}
sw.Close();
MessageBox.Show("Fasta sequences saved");
this.Close();
}
}
private ResultPackage FusionSEPro(List <ResultPackage> myPackages)
{
List <SQTScan> allScans = new List <SQTScan>();
SEPRPackage.Parameters theparams = new SEPRPackage.Parameters();
List <string> allProteinIDs = new List <string>();
string database = "";
List <FastaItem> fastaItems = new List <FastaItem>();
foreach (ResultPackage pkg in myPackages)
{
allScans.AddRange(pkg.MyProteins.AllSQTScans);
theparams = pkg.MyParameters;
allProteinIDs.AddRange(pkg.MyProteins.MyProteinList.Select(a => a.Locus).ToList());
foreach (MyProtein p in pkg.MyProteins.MyProteinList)
{
if (!fastaItems.Exists(a => a.SequenceIdentifier.Equals(p.Locus)))
{
FastaItem fasta = new FastaItem();
fasta.Description = p.Description;
fasta.Sequence = p.Sequence;
fasta.SequenceIdentifier = p.Locus;
fastaItems.Add(fasta);
}
}
database = pkg.Database;
}
Console.WriteLine("Generating SEPro Fusion");
ProteinManager pm = new ProteinManager(allScans, theparams, allProteinIDs.Distinct().ToList());
pm.CalculateProteinCoverage(fastaItems);
pm.GroupProteinsHavingCommonPeptides(1);
ResultPackage rp = new ResultPackage(pm, theparams, database, theparams.SeachResultDirectoy, false);
rp.MyProteins.RebuildProteinsFromScans();
Console.WriteLine("Done fusioning the SEPro files.");
return(rp);
}
private void MenuItemExportResult_Click(object sender, RoutedEventArgs e)
{
SaveFileDialog sfd = new SaveFileDialog();
sfd.DefaultExt = ".txt";
sfd.Filter = "Text File (*.txt)|*.txt";
Nullable <bool> result = sfd.ShowDialog();
// Get the selected file name and display in a TextBox
if (result == true)
{
StreamWriter sw = new StreamWriter(sfd.FileName);
sw.WriteLine("#PROT\tID\tAlignments\tSpecCounts\tUnique\tCoverage\tDescription");
sw.WriteLine("#ALN\tFileName\tScanNo\tZ\tRedundancy\tDeNovoScore\tDeNovoSeq\tDBSeq\tSimilarityScore\tIdentity");
foreach (var prot in DataGridProteins.ItemsSource)
{
Dictionary <string, object> protDic = pTools.AnonymousToDictionary(prot);
sw.WriteLine("PROT\t{0}\t{1}\t{2}\t{3}\t{4}\t{5}", protDic["ID"], protDic["Alignments"], protDic["SpecCounts"], protDic["Unique"], protDic["Coverage"], protDic["Description"]);
List <AlignmentResult> alns = MyResultPackage.Alignments.FindAll(a => a.ProtIDs.Contains(protDic["ID"]));
FastaItem thisProtein = MyResultPackage.MyFasta.Find(a => a.SequenceIdentifier.Equals(protDic["ID"]));
foreach (AlignmentResult aln in alns)
{
string dbPep = mAligner.GetClosestPeptideInASequence(PatternTools.pTools.CleanPeptide(aln.DeNovoRegistries[0].PtmSequence, true).ToCharArray(), thisProtein.Sequence.ToCharArray());
foreach (DeNovoR dnvr in aln.DeNovoRegistries)
{
byte[] peptideBytes = Encoding.ASCII.GetBytes(PatternTools.pTools.CleanPeptide(dnvr.PtmSequence, true));
int IDScore = mAligner.IDScore(peptideBytes, thisProtein.SequenceInBytes);
string idScore = IDScore + " (" + Math.Round(((double)IDScore / (double)PatternTools.pTools.CleanPeptide(dnvr.PtmSequence, true).Length), 3) + ")";
sw.WriteLine("ALN\t{0}\t{1}\t{2}\t{3}\t{4}\t{5}\t{6}\t{7}\t{8}", dnvr.FileName, dnvr.ScanNumber, dnvr.Charge, aln.ProtIDs.Count, dnvr.DeNovoScore, dnvr.PtmSequence, dbPep, aln.SimilarityScore, idScore);
}
}
}
sw.Close();
Console.WriteLine("Results Exported.");
}
}
private void DataGridProteins_MouseDoubleClick(object sender, MouseButtonEventArgs e)
{
object theSelection = DataGridProteins.SelectedItem;
Dictionary <string, object> dict = theSelection.GetType().GetProperties().ToDictionary(x => x.Name, x => x.GetValue(theSelection, null));
FastaItem thisProtein = MyResultPackage.MyFasta.Find(a => a.SequenceIdentifier.Equals(dict["ID"]));
List <AlignmentResult> alns = MyResultPackage.Alignments.FindAll(a => a.ProtIDs.Contains(dict["ID"]));
//We need to find the alignment positions of each alignment with this protein
List <Tuple <List <int>, string> > toPlot = new List <Tuple <List <int>, string> >();
//We need to feed the alignment List
KeyValuePair <int[, ], Dictionary <char, int> > m = MAligner.Utils.LoadSubstitutionMatrixFromString(PepExplorer2.Properties.Resources.PAM30MS);
Aligner mAligner = new Aligner(m);
foreach (AlignmentResult aln in alns)
{
string cleanPeptideSequence = PatternTools.pTools.CleanPeptide(aln.DeNovoRegistries[0].PtmSequence, true);
List <int> alnScores = mAligner.Align(cleanPeptideSequence.ToCharArray(), thisProtein.Sequence.ToCharArray()).ToList();
int maxNo = alnScores.Max();
List <int> pos = new List <int>();
for (int i = 0; i < alnScores.Count; i++)
{
if (alnScores[i] == maxNo)
{
pos.Add(i);
}
}
toPlot.Add(new Tuple <List <int>, string>(pos, cleanPeptideSequence));
}
Forms.ProteinCoverageViewForm pcvf = new Forms.ProteinCoverageViewForm();
pcvf.MyProteinCoverageView.Plot(thisProtein, toPlot);
pcvf.ShowDialog();
}
public void UpdateGUI()
{
//Lets take care of which peptides to consider in our analysis
if ((bool)CheckBoxConsiderOnlyUniquePeptides.IsChecked)
{
myPeptidesTMP = MyPeptides.FindAll(a => a.MappableProteins.Count == 1);
}
else
{
myPeptidesTMP = MyPeptides.FindAll(a => a.MappableProteins.Count > 0);
}
int removedFold = myPeptidesTMP.RemoveAll(a => Math.Abs(a.AVGLogFold) < Math.Round((double)DoubleUpDownPeptideLogFold.Value, 2));
///Need to fix here....
int removedProb1 = myPeptidesTMP.RemoveAll(a => (a.TTest > Math.Round((double)DoubleUpDownPeptidePValueCutoff.Value, 2)));
List <PepQuant> survival = MyPeptides.FindAll(a => !myPeptidesTMP.Exists(b => b.Sequence.Equals(a.Sequence)));
protPepDictTMP = new Dictionary <FastaItem, List <PepQuant> >();
//New way
foreach (FastaItem fi in MyFastaItems)
{
List <PepQuant> pepts = myPeptidesTMP.FindAll(a => a.MappableProteins.Contains(fi.SequenceIdentifier));
if (pepts.Count > 0)
{
protPepDictTMP.Add(fi, pepts);
}
}
try
{
var protDisplay = from kvp in protPepDictTMP
where kvp.Value.Count >= IntegerUpDown.Value
select new
{
ProtID = kvp.Key.SequenceIdentifier,
Daltons = Math.Round(kvp.Key.MonoisotopicMass, 2),
PeptideCount = kvp.Value.Count,
UniquePeptideCount = kvp.Value.Count(a => a.MappableProteins.Count == 1),
SpecCount = protPepDictTMP[kvp.Key].Sum(a => a.MyQuants.Count),
AvgLogFold = Math.Round(kvp.Value.Average(a => a.AVGLogFold), 3),
StouffersPValue = ProteinPValue(kvp.Value),
Coverage = GenerateMicroChart(kvp),
Description = kvp.Key.Description
};
int noProteins = protDisplay.Count();
LabelNoProteins.Content = noProteins;
if (noProteins == 0)
{
MessageBox.Show("No protein satisfies current constraints.");
return;
}
//Find out how many peptides and spec counts are there
List <PepQuant> validPepQuants = new List <PepQuant>();
if ((bool)CHeckBoxShowPeptidesOfFilteredProteinsOnly.IsChecked)
{
List <string> IDsProteinsDisplay = protDisplay.Select(a => a.ProtID).ToList();
foreach (string pID in IDsProteinsDisplay)
{
FastaItem fi = MyFastaItems.Find(a => a.SequenceIdentifier.Equals(pID));
validPepQuants.AddRange(protPepDictTMP[fi]);
}
validPepQuants = validPepQuants.Distinct().ToList();
}
else
{
validPepQuants = MyPeptides;
}
DataGridAllPeptidesView.ItemsSource = validPepQuants.Select
(a => new
{
Sequence = a.Sequence,
Binomial_PValue = Math.Round(a.BinomialProbability, 4),
Paired_TTest_Pvalue = Math.Round(a.TTest, 4),
AVGLogFold = Math.Round(a.AVGLogFold, 4),
Redundancy = a.MappableProteins.Count,
SpecCount = a.MyQuants.Count,
MissingValues = a.MissingValues,
MappableProts = string.Join(" ", (
from prot in protDisplay
where a.MappableProteins.Contains(prot.ProtID)
select "(" + prot.ProtID + "::" + prot.Description + ")").ToList()
)
}
);
LabelNoPeptides.Content = validPepQuants.Count();
LabelSpecCount.Content = validPepQuants.Sum(a => a.MyQuants.Count);
LabelAvgFilteredPepLogFold.Content = Math.Round(validPepQuants.Average(a => a.AVGLogFold), 3);
DataGridProteinView.ItemsSource = protDisplay;
myPeptidesTMP = validPepQuants;
double correctedP = PatternTools.pTools.BenjaminiHochbergFDR(0.01, protDisplay.Select(a => a.StouffersPValue).ToList(), false);
LabelCorrectedP.Content = correctedP;
LabelTotalPeptides.Content = MyPeptides.Count;
}
catch (Exception) { return; }
//Update the graphs
PlotQuants();
}
/// <summary>
///
/// </summary>
/// <param name="fileName"></param>
/// <param name="onlyUniquePeptides"></param>
/// <param name="classLabels"></param>
/// <param name="minQuantsPerPeptide"></param>
/// <returns>the list ofchannels and the list of peptides</returns>
///
public static KeyValuePair <List <FastaItem>, List <PepQuant> > ParsePeptideReport(string fileName)
{
List <PepQuant> pepsAll = new List <PepQuant>();
bool fastaData = false;
List <FastaItem> MyFastaItems = new List <FastaItem>();
List <PepQuant> peps = new List <PepQuant>();
StreamReader sr = new StreamReader(fileName);
string line;
int counter = 0;
PepQuant pq = null;
while ((line = sr.ReadLine()) != null)
{
counter++;
//Console.WriteLine("Parsing line: " + counter);
if (line.Equals("#Fasta Items"))
{
fastaData = true;
}
else if (line.StartsWith("#Channels"))
{
continue;
}
else if (fastaData)
{
//Parse fasta data
if (line.StartsWith(">"))
{
string[] cols = Regex.Split(line, " ");
string protID = cols[0].ToString();
protID = protID.Remove(0, 1);
string protDesc = "";
for (int i = 0; i < cols.Length; i++)
{
if (i == 0)
{
continue;
}
if (i == 1)
{
protDesc += cols[1];
}
else
{
protDesc += " " + cols[i];
}
}
FastaItem fi = new FastaItem(protID, protDesc);
MyFastaItems.Add(fi);
}
else
{
MyFastaItems.Last().Sequence += line;
}
}
else
{
if (line.StartsWith("Peptide:"))
{
peps.Add(pq);
string[] cols = Regex.Split(line, "\t");
//GetSequence
string[] colsSeq = Regex.Split(cols[0], ":");
pq = new PepQuant(colsSeq[1]);
}
else
{
//quant line
List <string> cols = Regex.Split(line, "\t").ToList();
List <string> cols2 = Regex.Split(cols[0], Regex.Escape(".")).ToList();
int scanNumber = int.Parse(cols2[cols2.Count - 2]);
int z = int.Parse(cols2.Last());
string filename = Regex.Replace(cols[0], Regex.Escape(".") + scanNumber + Regex.Escape(".") + scanNumber + Regex.Escape(".") + z, "");
//Get the signals
cols.RemoveAt(0);
try {
List <double> signals = cols.Select(a => double.Parse(a)).ToList();
//This fix is required because sometimes the purity correction may yield negative numbers.
for (int i = 0; i < signals.Count; i++)
{
if (signals[i] < 0)
{
signals[i] = 0;
}
}
int qc = signals.Count(a => a > 0);
if (!signals.Contains(double.NaN))
{
pq.MyQuants.Add(new Quant(z, filename, scanNumber, signals));
}
} catch
{
Console.WriteLine("Failed parsing line: " + counter);
}
}
}
}
peps.Add(pq);
peps.RemoveAt(0);
pepsAll.AddRange(peps);
sr.Close();
pepsAll.RemoveAll(a => a.MyQuants.Count == 0);
return(new KeyValuePair <List <FastaItem>, List <PepQuant> >(MyFastaItems, pepsAll));
}
public ProtQuant(FastaItem fi)
{
MyFastaItem = fi;
MyPepQuants = new List <PepQuant>();
}
public ProtQuant(FastaItem fi, List <PepQuant> pqs)
{
MyFastaItem = fi;
MyPepQuants = pqs;
}
private void MenuItemExporToPLP_Click(object sender, RoutedEventArgs e)
{
SaveFileDialog sfd = new SaveFileDialog();
sfd.DefaultExt = ".txt";
sfd.Filter = "PatternLab Project (*.plp)|*.plp";
Nullable <bool> result = sfd.ShowDialog();
// Get the selected file name and display in a TextBox
if (result == true)
{
SparseMatrixIndexParserV2 smi = new SparseMatrixIndexParserV2();
int counter = 0;
List <FastaItem> orderedKeys = new List <FastaItem>();
foreach (KeyValuePair <FastaItem, List <PepQuant> > kvp in protPepDict)
{
if (kvp.Value.Count > IntegerUpDown.Value)
{
counter++;
SparseMatrixIndexParserV2.Index i = new SparseMatrixIndexParserV2.Index();
i.ID = counter;
i.Name = kvp.Key.SequenceIdentifier;
i.Description = kvp.Key.Description;
smi.Add(i);
orderedKeys.Add(kvp.Key);
}
}
SparseMatrix sm = new SparseMatrix();
sm.ClassDescriptionDictionary = new Dictionary <int, string>();
List <int> labels = Regex.Split(TextBoxClassLabel.Text, " ").Select(a => int.Parse(a)).ToList();
//Generate the dictionary
for (int i = 0; i < labels.Count; i++)
{
if (labels[i] < 0)
{
continue;
}
//Create the dictionary for the class
sm.ClassDescriptionDictionary.Add(i, (i).ToString());
List <int> dims = new List <int>();
List <double> values = new List <double>();
for (int j = 0; j < orderedKeys.Count; j++)
{
FastaItem fi = orderedKeys[j];
List <PepQuant> thePepQuants = protPepDict[fi];
double theIntensitySum = 0;
foreach (PepQuant pq in thePepQuants)
{
theIntensitySum += pq.MyQuants.Sum(a => a.MarkerIntensities[i]);
}
if (theIntensitySum > 0)
{
dims.Add(j + 1);
values.Add(theIntensitySum);
}
}
sparseMatrixRow smr = new sparseMatrixRow(i, dims, values);
sm.theMatrixInRows.Add(smr);
}
PatternLabProject plp = new PatternLabProject(sm, smi, "Isobaric Quant Project");
plp.Save(sfd.FileName);
MessageBox.Show("PLP file was saved");
Console.WriteLine("PLP file was saved.");
}
}
private void buttonGo_Click(object sender, EventArgs e)
{
if (!Directory.Exists(textBoxInputDirectory.Text))
{
richTextBoxLog.AppendText("Directory " + textBoxInputDirectory.Text + " does not exist");
return;
}
DirectoryInfo di = new DirectoryInfo(textBoxInputDirectory.Text);
List <FileInfo> SEProFiles = di.GetFiles("*.sepr", SearchOption.AllDirectories).ToList();
if (SEProFiles.Count == 0)
{
MessageBox.Show("No SEPro files found in the provided directory.");
return;
}
List <SQTScan> allScans = new List <SQTScan>();
Parameters theparams = new Parameters();
List <string> allProteinIDs = new List <string>();
string database = "";
List <FastaItem> fastaItems = new List <FastaItem>();
foreach (FileInfo fi in SEProFiles)
{
richTextBoxLog.AppendText("Loading " + fi.Name + "\n");
this.Update();
ResultPackage rp = ResultPackage.Load(fi.FullName);
allScans.AddRange(rp.MyProteins.AllSQTScans);
theparams = rp.MyParameters;
allProteinIDs.AddRange(rp.MyProteins.MyProteinList.Select(a => a.Locus).ToList());
foreach (MyProtein p in rp.MyProteins.MyProteinList)
{
if (!fastaItems.Exists(a => a.SequenceIdentifier.Equals(p.Locus)))
{
FastaItem fasta = new FastaItem();
fasta.Description = p.Description;
fasta.Sequence = p.Sequence;
fasta.SequenceIdentifier = p.Locus;
fastaItems.Add(fasta);
}
}
database = rp.Database;
}
richTextBoxLog.AppendText("Generating new SEPro file\n");
this.Update();
theparams.SeachResultDirectoy = "Fusion SEPro file of" + string.Join(",", SEProFiles.Select(a => a.FullName).ToList());
ProteinManager pm = new ProteinManager(allScans, theparams, allProteinIDs.Distinct().ToList());
pm.CalculateProteinCoverage(fastaItems);
pm.GroupProteinsHavingCommonPeptides(1);
saveFileDialog1.Filter = "SEPro files (*.sepr)|*.sepr";
saveFileDialog1.InitialDirectory = textBoxInputDirectory.Text;
saveFileDialog1.FileName = "Fusion_";
if (saveFileDialog1.ShowDialog() != System.Windows.Forms.DialogResult.Cancel)
{
ResultPackage rp = new ResultPackage(pm, theparams, database, theparams.SeachResultDirectoy, false);
rp.MyProteins.RebuildProteinsFromScans();
rp.Save(saveFileDialog1.FileName);
}
MessageBox.Show("Done.");
}