public void Correct(string prefix, IProteinSet proteinSet)
{
int count = 0;
for (int i = 0; i < proteinIndex.Length; i++)
{
if (T07SearchEngineEnhancement.IsReverseProtein(proteinSet.GetName(proteinIndex[i]), prefix))
{
count++;
}
}
if (count == 0 || count == proteinIndex.Length)
{
return;
}
List <int> result = new List <int>();
for (int i = 0; i < proteinIndex.Length; i++)
{
if (!proteinSet.GetName(proteinIndex[i]).StartsWith(prefix))
{
result.Add(proteinIndex[i]);
}
}
proteinIndex = result.ToArray();
}
public void ApplyFixedModifications(Modification[] modifications, IProteinSet proteinSet, string sequence)
{
PeptideModificationCounts modCounts;
monoisotopicMass +=
ApplyFixedModifications(modifications, sequence, IsNterm(), IsCterm(proteinSet), length, out modCounts);
fixedModifications = modCounts;
}
public string[] GetProteinIds(IProteinSet proteinSet)
{
string[] result = new string[proteinIndex.Length];
for (int i = 0; i < result.Length; i++)
{
result[i] = proteinSet.GetName(proteinIndex[i]);
}
return(result);
}
public char GetResidueBefore(int index, IProteinSet proteinSet)
{
int pos = proteinOffsets[index] - 1;
if (pos < 0)
{
return(' ');
}
return(proteinSet.Get(proteinIndices[index]).Sequence[pos]);
}
public static void FdrThresholding(string[] rawFiles, string decoyPrefix, double peptideFdr, double peptidePep,
MascotQueryType type, bool perFileThreshold, bool debug, HashSet <string> sequences,
bool onlyCollectSequences, IProteinSet proteinSet,
HashSet <string> labelModificationSet, IIdentificationProvider ip)
{
CalcFdr(rawFiles, decoyPrefix, type, proteinSet, debug, labelModificationSet, ip);
double pepThreshVal;
double[] pepThreshVals = new double[rawFiles.Length];
if (peptideFdr < 1)
{
for (int i = 0; i < rawFiles.Length; i++)
{
pepThreshVals[i] = FindReverseHitThresholdValue(ip.GetIdentifications(rawFiles[i], type), peptideFdr,
decoyPrefix, proteinSet);
ip.Dispose();
if (peptidePep < 1)
{
pepThreshVals[i] = Math.Min(pepThreshVals[i], peptidePep);
}
}
pepThreshVal = ArrayUtil.Median(pepThreshVals);
if (peptidePep < 1)
{
pepThreshVal = Math.Min(pepThreshVal, peptidePep);
}
}
else
{
for (int i = 0; i < rawFiles.Length; i++)
{
pepThreshVals[i] = peptidePep;
}
pepThreshVal = peptidePep;
}
if (onlyCollectSequences)
{
for (int i = 0; i < rawFiles.Length; i++)
{
CollectSequences(ip.GetIdentifications(rawFiles[i], type),
perFileThreshold ? pepThreshVals[i] : pepThreshVal, sequences);
ip.Dispose();
}
}
else
{
for (int i = 0; i < rawFiles.Length; i++)
{
ApplyReverseHitThreshold(ip.GetIdentifications(rawFiles[i], type),
perFileThreshold ? pepThreshVals[i] : pepThreshVal);
ip.Dispose();
}
}
}
public bool HasOnlyReverseHits(string reverseStr, IProteinSet proteinSet)
{
for (int i = 0; i < proteinIndex.Length; i++)
{
if (!T07SearchEngineEnhancement.IsReverseProtein(proteinSet.GetName(proteinIndex[i]), reverseStr))
{
return(false);
}
}
return(true);
}
public char GetResidueAfter(int index, IProteinSet proteinSet)
{
int pos = proteinOffsets[index] + length;
string seq = proteinSet.Get(proteinIndices[index]).Sequence;
if (pos >= seq.Length)
{
return(' ');
}
return(seq[pos]);
}
private bool IsCterm(IProteinSet proteinSet)
{
for (int i = 0; i < ProteinCount; i++)
{
int pos = proteinOffsets[i] + length;
int len = proteinSet.GetLength(proteinIndices[i]);
if (pos >= len)
{
return(true);
}
}
return(false);
}
public DatabaseModifiedPeptide[] ApplyVariableModifications(Modification[] modifications, Modification[][] lMods,
int index, IProteinSet proteinSet)
{
string sequence = GetSequence(proteinSet);
ModifiedPeptide[] result = new ModifiedPeptide[] { CreateNonmodifiedVersion(index, sequence) };
result = ApplyLabelModifications(result, lMods, sequence);
for (int i = 0; i < modifications.Length; i++)
{
result = ApplyVariableModification(result, modifications[i], sequence, proteinSet);
}
result = FilterEqualMods(result);
return(ConvertToDatabasePeptides(result));
}
public int GetOccurenceCount(string residues, IProteinSet proteinSet)
{
int count = 0;
string s = GetSequence(proteinSet);
for (int i = 0; i < s.Length; i++)
{
if (residues.IndexOf(s[i]) != -1)
{
count++;
}
}
return(count);
}
private ModifiedPeptide[] ApplyVariableModification(IEnumerable <ModifiedPeptide> peptides, Modification mod,
string sequence, IProteinSet proteinSet)
{
List <ModifiedPeptide> result = new List <ModifiedPeptide>();
foreach (ModifiedPeptide p in peptides)
{
ModifiedPeptide[] x = ApplyVariableModification(p, mod, sequence, proteinSet);
foreach (ModifiedPeptide y in x)
{
result.Add(y);
}
}
//if (result.Count > 500000) {
// return FilterEqualMods(result.ToArray());
//} else {
return(result.ToArray());
//}
}
public static void FdrThresholding(string[] rawFiles, string[] recalFiles, string[] nonRecalFiles, string revstring,
double peptideFdr, double peptidePep, bool perFileThreshold, bool keepLowScorers,
IProteinSet proteinSet, HashSet <string> labelModificationSet, IIdentificationProvider ip, bool writeOut)
{
HashSet <string> sequences = new HashSet <string>();
if (recalFiles.Length > 0)
{
FdrThresholding(recalFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Silac,
perFileThreshold, writeOut, sequences, keepLowScorers, proteinSet,
labelModificationSet, ip);
FdrThresholding(recalFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Isotope,
perFileThreshold, false, sequences, keepLowScorers, proteinSet,
labelModificationSet, ip);
}
if (nonRecalFiles.Length > 0)
{
FdrThresholding(nonRecalFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Silac,
perFileThreshold, false, sequences, keepLowScorers, proteinSet,
labelModificationSet, ip);
FdrThresholding(nonRecalFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Isotope,
perFileThreshold, false, sequences, keepLowScorers, proteinSet,
labelModificationSet, ip);
}
FdrThresholding(rawFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Peak,
perFileThreshold,
false, sequences, keepLowScorers, proteinSet,
labelModificationSet, ip);
if (keepLowScorers)
{
FilterBySequence(rawFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Silac,
perFileThreshold, writeOut, sequences, keepLowScorers, ip);
FilterBySequence(rawFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Isotope,
perFileThreshold, false, sequences, keepLowScorers, ip);
FilterBySequence(rawFiles, revstring, peptideFdr, peptidePep, MascotQueryType.Peak,
perFileThreshold,
false, sequences, keepLowScorers, ip);
}
LimitPep(rawFiles, MascotQueryType.Silac, ip);
LimitPep(rawFiles, MascotQueryType.Isotope, ip);
LimitPep(rawFiles, MascotQueryType.Peak, ip);
}
public static double FindReverseHitThresholdValue(Identifications identifications, double totalPeptideFDR,
string reverseStr, IProteinSet proteinSet)
{
int n = identifications.Count;
if (n == 0)
{
return(1);
}
double[] peps = new double[n];
bool[] correct = new bool[n];
for (int i = 0; i < n; i++)
{
MascotPeptide p = identifications.GetPeptidesAt(i)[0];
peps[i] = p.Pep;
correct[i] = !p.HasOnlyReverseHits(reverseStr, proteinSet);
}
int[] o = ArrayUtil.Order(peps);
double forwardCount = 0;
List <double> validPeps = new List <double>();
for (int i = 0; i < n; i++)
{
int index = o[i];
if (correct[index])
{
forwardCount++;
}
double reverseCount = (i + 1) - forwardCount;
if (reverseCount / forwardCount <= totalPeptideFDR)
{
validPeps.Add(peps[index]);
}
}
if (validPeps.Count > 0)
{
return(ArrayUtil.Max(validPeps.ToArray()));
}
return(0);
}
public string GetSequence(IProteinSet proteinSet)
{
string seq = proteinSet.Get(proteinIndices[0]).Sequence;
return(seq.Substring(proteinOffsets[0], length));
}
public bool IsHighestScoringCorrect(int index, string revstring, IProteinSet proteinSet)
{
MascotPeptide p = GetPeptidesAt(index)[0];
return(!p.HasOnlyReverseHits(revstring, proteinSet));
}
private ModifiedPeptide[] ApplyVariableModification(ModifiedPeptide peptide, Modification mod, string s, IProteinSet proteinSet)
{
help.Clear();
help.Add(peptide);
for (int i = 0; i < mod.AaCount; i++)
{
switch (mod.GetTermType(i))
{
case ModificationSiteType.aa: {
toBeAdded.Clear();
foreach (ModifiedPeptide w in help)
{
List <int> indices = new List <int>();
for (int j = 0; j < s.Length; j++)
{
if (s[j] == mod.GetAaAt(i) && w.modifications.GetModificationAt(j) == ushort.MaxValue)
{
indices.Add(j);
}
}
for (int j = 1; j <= indices.Count; j++)
{
ModifiedPeptide q = w.Clone();
q.mass += j * mod.DeltaMass;
for (int k = 0; k < j; k++)
{
q.modifications.SetModificationAt(indices[k], mod.Index);
}
toBeAdded.Add(q);
}
}
foreach (ModifiedPeptide a in toBeAdded)
{
help.Add(a);
}
break;
}
case ModificationSiteType.nterm: {
toBeAdded.Clear();
foreach (ModifiedPeptide w in help)
{
if (s[0] == mod.GetAaAt(i) && w.modifications.GetNTermModification() == ushort.MaxValue)
{
ModifiedPeptide q = w.Clone();
q.mass += mod.DeltaMass;
q.modifications.SetNTermModification(mod.Index);
toBeAdded.Add(q);
}
}
foreach (ModifiedPeptide a in toBeAdded)
{
help.Add(a);
}
break;
}
case ModificationSiteType.cterm: {
toBeAdded.Clear();
foreach (ModifiedPeptide w in help)
{
if (s[s.Length - 1] == mod.GetAaAt(i) && w.modifications.GetCTermModification() == ushort.MaxValue)
{
ModifiedPeptide q = w.Clone();
q.mass += mod.DeltaMass;
q.modifications.SetCTermModification(mod.Index);
toBeAdded.Add(q);
}
}
foreach (ModifiedPeptide a in toBeAdded)
{
help.Add(a);
}
break;
}
}
}
if (mod.GetPosition() == ModificationPosition.anyNterm)
{
toBeAdded.Clear();
foreach (ModifiedPeptide w in help)
{
if (w.modifications.GetNTermModification() == ushort.MaxValue)
{
ModifiedPeptide q = w.Clone();
q.mass += mod.DeltaMass;
q.modifications.SetNTermModification(mod.Index);
toBeAdded.Add(q);
}
}
foreach (ModifiedPeptide a in toBeAdded)
{
help.Add(a);
}
}
if (mod.GetPosition() == ModificationPosition.anyCterm)
{
toBeAdded.Clear();
foreach (ModifiedPeptide w in help)
{
if (w.modifications.GetCTermModification() == ushort.MaxValue)
{
ModifiedPeptide q = w.Clone();
q.mass += mod.DeltaMass;
q.modifications.SetCTermModification(mod.Index);
toBeAdded.Add(q);
}
}
foreach (ModifiedPeptide a in toBeAdded)
{
help.Add(a);
}
}
if (mod.GetPosition() == ModificationPosition.proteinNterm && IsNterm())
{
toBeAdded.Clear();
foreach (ModifiedPeptide w in help)
{
if (w.modifications.GetNTermModification() == ushort.MaxValue)
{
ModifiedPeptide q = w.Clone();
q.mass += mod.DeltaMass;
q.modifications.SetNTermModification(mod.Index);
toBeAdded.Add(q);
}
}
foreach (ModifiedPeptide a in toBeAdded)
{
help.Add(a);
}
}
if (mod.GetPosition() == ModificationPosition.proteinCterm && IsCterm(proteinSet))
{
toBeAdded.Clear();
foreach (ModifiedPeptide w in help)
{
if (w.modifications.GetCTermModification() == ushort.MaxValue)
{
ModifiedPeptide q = w.Clone();
q.mass += mod.DeltaMass;
q.modifications.SetCTermModification(mod.Index);
toBeAdded.Add(q);
}
}
foreach (ModifiedPeptide a in toBeAdded)
{
help.Add(a);
}
}
return(help.ToArray());
}
public void ProcessPeptides(int fileIndex, Dictionary <string, int> proteinIdToGroupIndex, IPeakList peakList,
MsmsData msmsData, IIdentifiedPeptide[] identifiedPeptides, string[] peptideSequences,
ReQuantitationResult reQuantitationResult, bool reQuantify,
HashSet <string> labelModificationSet, IProteinSet proteinSet,
SilacType silacType, SilacLabel[] labels1, SilacLabel[] labels2, double ms2Tol,
string ms2TolUnit, int topx, string[] fixedMods)
{
if (peptides == null)
{
Read();
}
double[] monoIsoMz = peakList.MS2MonoisotopicMz;
for (int i = 0; i < peptides.Length; i++)
{
MascotPeptide[] p = peptides[i];
int scanNumber = scanNumbers[i];
int ms2ind = peakList.GetMs2IndexFromScanNumber(scanNumber);
double mz = peakList.GetMs2Mz(ms2ind);
double monotopicMz = monoIsoMz[ms2ind];
double time = peakList.GetMs2Rt(ms2ind);
int silacId = -1;
int isotopeId = -1;
int silacIndex = -1;
SilacCluster silacCluster = null;
IsotopeCluster isotopeCluster = null;
if (type == MascotQueryType.Silac)
{
int[] silacInfo = peakList.GetSilacInfoForMsmsScanNumber(scanNumber);
silacId = silacInfo[0];
silacIndex = silacInfo[1];
silacCluster = peakList.GetSilacCluster(silacId);
}
else if (type == MascotQueryType.Isotope)
{
isotopeId = peakList.GetIsotopeIndexForMsmsScanNumber(scanNumber);
isotopeCluster = peakList.GetIsotopeCluster(isotopeId);
}
int index = Array.BinarySearch(peptideSequences, p[0].Sequence);
if (index < 0)
{
continue;
}
HashSet <int> tmpGroupInds = new HashSet <int>();
foreach (int pi in p[0].ProteinIndex)
{
string protId = proteinSet.GetName(pi);
if (!proteinIdToGroupIndex.ContainsKey(protId))
{
continue;
}
int groupInd = proteinIdToGroupIndex[protId];
if (!tmpGroupInds.Contains(groupInd))
{
tmpGroupInds.Add(groupInd);
}
}
double[] specMasses;
float[] specIntensities;
bool uniqueProtein = (p[0].ProteinIndex.Length == 1);
bool uniqueGroup = (tmpGroupInds.Count == 1);
msmsData.GetSpectrumFromScanNumber(scanNumber, out specMasses, out specIntensities);
identifiedPeptides[index].AddMascotPeptideHit(p, scanNumber, fileIndex, type, silacId, silacIndex, isotopeId,
silacCluster, isotopeCluster, time, peakList, mz, monotopicMz,
fixedModifications[i], specMasses, specIntensities,
reQuantitationResult, reQuantify, labelModificationSet, silacType,
labels1, labels2, ms2Tol, ms2TolUnit, topx, fixedMods);
identifiedPeptides[index].UniqueProtein = uniqueProtein;
identifiedPeptides[index].UniqueGroup = uniqueGroup;
}
}
public static void CalcFdr(string[] rawFiles, string decoyPrefix, MascotQueryType type, IProteinSet proteinSet, bool debug,
HashSet <string> labelModificationSet, IIdentificationProvider ip)
{
CalcFdr(rawFiles, decoyPrefix, type, proteinSet, debug, ip);
}
private static void CalcFdr(string[] rawFiles, string decoyPrefix, MascotQueryType type, IProteinSet proteinSet, bool debug,
IIdentificationProvider ip)
{
List <bool> correct = new List <bool>();
List <double> scores = new List <double>();
List <double> seqLen = new List <double>();
for (int i = 0; i < rawFiles.Length; i++)
{
Identifications ident = ip.GetIdentifications(rawFiles[i], type);
int n = ident.Count;
for (int j = 0; j < n; j++)
{
bool c = ident.IsHighestScoringCorrect(j, decoyPrefix, proteinSet);
double s = ident.GetHighestAltScore(j);
double l = Math.Log(ident.GetBestSequence(j).Length);
if (!double.IsNaN(s) && !double.IsInfinity(s))
{
correct.Add(c);
scores.Add(s);
seqLen.Add(l);
}
}
ip.Dispose();
if (correct.Count > 10000000)
{
break;
}
}
if (correct.Count == 0)
{
return;
}
bool write = debug && (type == MascotQueryType.Silac);
BayesianInversion2D bi = new BayesianInversion2D(scores.ToArray(), seqLen.ToArray(), correct.ToArray(), write);
if (write)
{
Write(rawFiles, bi);
}
for (int i = 0; i < rawFiles.Length; i++)
{
SetPep(ip.GetIdentifications(rawFiles[i], type), bi);
ip.Dispose();
}
}
public void FillProteinToPepTable(Dictionary <string, HashSet <string> > protIdToPepSeqs, IProteinSet proteinSet)
{
if (peptides == null)
{
Read();
}
for (int i = 0; i < peptides.Length; i++)
{
MascotPeptide p = peptides[i][0];
int[] proteinIndex = p.ProteinIndex;
if (!T07SearchEngineEnhancement.ValidPeptide(p.Sequence))
{
continue;
}
foreach (int pi in proteinIndex)
{
string protId = proteinSet.GetName(pi);
if (!protIdToPepSeqs.ContainsKey(protId))
{
protIdToPepSeqs.Add(protId, new HashSet <string>());
}
string key = p.Sequence;
if (!protIdToPepSeqs[protId].Contains(key))
{
protIdToPepSeqs[protId].Add(key);
}
}
}
}