/// <summary>
/// Provides deconvoluted elution curves of mixed spectra from the provided raw files using the provided synthetic raw file
/// Exports in CSV files and stores everything in class objects
/// </summary>
/// <param name="spikedRaws"></param>
/// <param name="mixedRaws"></param>
/// <param name="fastaFile"></param>
/// <param name="folderToOutputTo"></param>
/// <param name="conSol"></param>
public void Solve(string[] spikedRaws, string[] mixedRaws, string fastaFile, string folderToOutputTo, IConSol conSol)
{
dbOptions = CreateOptions(fastaFile, folderToOutputTo, precTolPpm, prodTolDa, conSol);
SpikedSamples = new Samples(dbOptions);
for (int i = 0; i < spikedRaws.Length; i++)
{
SpikedSamples.Add(new Sample(i + 1, 1, 1, spikedRaws[i], spikedRaws[i], 0, ""));
}
//Precompute Spiked peptide identifications
SpikedResult = Ace.Start(dbOptions, SpikedSamples, false, false);
SpikedResult.ExportPSMs(1, dbOptions.OutputFolder + "Identifications" + System.IO.Path.DirectorySeparatorChar + "SpikedSamplesPSMs.csv");
MixedSamples = new Samples(dbOptions);
for (int i = 0; i < mixedRaws.Length; i++)
{
MixedSamples.Add(new Sample(i + 1, 1, 1, mixedRaws[i], mixedRaws[i], 0, ""));
}
//Precompute Mixed peptide identifications
mixedResult = Ace.Start(dbOptions, MixedSamples, false, false);
if (mixedResult == null)
{
conSol.WriteLine("OOPS! No queries could be extracted from the list of mixed spectrum files...");
}
else
{
mixedResult.ExportPSMs(1, dbOptions.OutputFolder + "Identifications" + System.IO.Path.DirectorySeparatorChar + "MixedSamplesPSMs.csv");
conSol.WriteLine("Computing gradient descents...");
//Compute all usable spiked peptides
characterizedPeptides = CharacterizedPrecursor.GetSpikedPrecursors(SpikedSamples, SpikedResult, dbOptions, nbMinFragments, nbMaxFragments);
ExportSpikedSampleResult(characterizedPeptides, dbOptions);
vsCSVWriter writerCumul = new vsCSVWriter(OutputFolder + "Results.csv");
string titleCombined = "Mixed Sample,Precursor";
string curveStr = "Polynomial Curve,";
string spikedIntensityStr = "Area under the curve,";
foreach (double precursor in characterizedPeptides.Keys)
{
foreach (CharacterizedPrecursor charPrec in characterizedPeptides[precursor].Values)
{
titleCombined += "," + charPrec.Peptide.Sequence + " Charge " + charPrec.Charge;
if (charPrec.eCurveIntensityCount.Coefficients != null && charPrec.eCurveIntensityCount.Coefficients.Length == 3)
{
curveStr += "," + charPrec.eCurveIntensityCount.Coefficients[0] + "x^2 + " + charPrec.eCurveIntensityCount.Coefficients[1] + "x" + charPrec.eCurveIntensityCount.Coefficients[2];
}
else
{
curveStr += ",NA";
}
spikedIntensityStr += "," + charPrec.eCurveIntensityCount.Area;
}
}
writerCumul.AddLine(titleCombined);
writerCumul.AddLine(curveStr);
writerCumul.AddLine(spikedIntensityStr);
mixedPrecursors = new Dictionary <Sample, List <MixedPrecursor> >();
foreach (Sample mixedSample in MixedSamples)
{
mixedPrecursors.Add(mixedSample, MixedPrecursor.GetMixedPrecursors(mixedSample, mixedResult, dbOptions, characterizedPeptides));
}
//Get the list of precursors to characterize
foreach (Sample mixedSample in MixedSamples)
{
foreach (double keyMz in characterizedPeptides.Keys)
{
List <Dictionary <CharacterizedPrecursor, MaxFlowElutionCurve> > listOfRatios = new List <Dictionary <CharacterizedPrecursor, MaxFlowElutionCurve> >();
foreach (MixedPrecursor mPrec in mixedPrecursors[mixedSample])
{
if (mPrec.MZ == keyMz)
{
// Compute Max Flow for this precursor
Dictionary <CharacterizedPrecursor, MaxFlowElutionCurve> ratios = GetRatios(characterizedPeptides, mPrec, dbOptions, nbMinFragments, nbMaxFragments);
listOfRatios.Add(ratios);
ExportMixedSampleResult(ratios, mixedSample, mPrec, keyMz, dbOptions);
}
}
bool isEmpty = true;
string resultStr = vsCSV.GetFileName(mixedSample.sSDF) + "," + keyMz;
foreach (double precursor in characterizedPeptides.Keys)
{
foreach (CharacterizedPrecursor charPrec in characterizedPeptides[precursor].Values)
{
double cumulArea = 0.0;
foreach (Dictionary <CharacterizedPrecursor, MaxFlowElutionCurve> ratios in listOfRatios)
{
if (ratios.ContainsKey(charPrec))
{
cumulArea += ratios[charPrec].eCurvePerMs.Area;
}
}
resultStr += "," + cumulArea;
if (cumulArea > 0)
{
isEmpty = false;
}
}
}
if (!isEmpty)
{
writerCumul.AddLine(resultStr);
}
}
}
writerCumul.WriteToFile();
//List Modifications
Dictionary <Modification, double> dicOfIntensityPerMod = new Dictionary <Modification, double>();
foreach (Sample sample in mixedPrecursors.Keys)
{
foreach (MixedPrecursor mP in mixedPrecursors[sample])
{
foreach (CharacterizedPrecursor cP in mP.PeptideRatios.Keys)
{
if (cP.Peptide.VariableModifications != null)
{
foreach (Modification mod in cP.Peptide.VariableModifications.Values)
{
if (!dicOfIntensityPerMod.ContainsKey(mod))
{
dicOfIntensityPerMod.Add(mod, 0.0);
}
}
}
}
}
}
//Compute site occupancy for identical sequences (real positionnal isomers)
vsCSVWriter writerSitesOccupancy = new vsCSVWriter(OutputFolder + "Results_SiteOccupancy.csv");
List <Protein> AllProteins = Ace.ReadProteomeFromFasta(fastaFile, false, dbOptions);
foreach (Protein protein in AllProteins)
{
string newTitleProtein = protein.Description.Replace(',', ' ') + "," + protein.Sequence;
for (int i = 0; i < protein.Sequence.Length; i++)
{
newTitleProtein += "," + protein[i].ToString();
}
writerSitesOccupancy.AddLine(newTitleProtein);
foreach (Sample mixedSample in mixedPrecursors.Keys)
{
string coverage = "Coverage," + mixedSample.Name;
for (int i = 0; i < protein.Sequence.Length; i++)
{
double cumulSite = 0.0;
newTitleProtein += "," + protein[i].ToString();
foreach (MixedPrecursor mP in mixedPrecursors[mixedSample])
{
foreach (CharacterizedPrecursor cP in mP.PeptideRatios.Keys)
{
if (i + 1 >= cP.Peptide.StartResidueNumber && i + 1 <= cP.Peptide.EndResidueNumber)
{
cumulSite += mP.PeptideRatios[cP].eCurvePerMs.Area;
}
}
}
coverage += "," + cumulSite;
}
writerSitesOccupancy.AddLine(coverage);
}
foreach (Modification mod in dicOfIntensityPerMod.Keys)
{
Dictionary <Sample, string> dicOfLines = new Dictionary <Sample, string>();
for (int i = 0; i < protein.Sequence.Length; i++)
{
foreach (Sample mixedSample in mixedPrecursors.Keys)
{
double cumulModArea = 0.0;
foreach (MixedPrecursor mP in mixedPrecursors[mixedSample])
{
foreach (CharacterizedPrecursor cP in mP.PeptideRatios.Keys)
{
if (i + 1 >= cP.Peptide.StartResidueNumber && i + 1 <= cP.Peptide.EndResidueNumber &&
cP.Peptide.VariableModifications != null)
{
foreach (int pos in cP.Peptide.VariableModifications.Keys)
{
if (cP.Peptide.StartResidueNumber + pos - 2 == i + 1 && cP.Peptide.VariableModifications[pos] == mod)
{
cumulModArea += mP.PeptideRatios[cP].eCurvePerMs.Area;
}
}
}
}
}
if (!dicOfLines.ContainsKey(mixedSample))
{
dicOfLines.Add(mixedSample, mod.Description + "," + mixedSample.Name + "," + cumulModArea);
}
else
{
dicOfLines[mixedSample] += "," + cumulModArea;
}
}
}
foreach (string line in dicOfLines.Values)
{
writerSitesOccupancy.AddLine(line);
}
}
}
writerSitesOccupancy.WriteToFile();
}
}