public IdentifiedSpectrumBuilderResult Build(string parameterFile)
{
Options = new BuildSummaryOptions(parameterFile);
Options.DatasetList.RemoveDisabled();
IIdentifiedProteinBuilder proteinBuilder = new IdentifiedProteinBuilder();
IIdentifiedProteinGroupBuilder groupBuilder = new IdentifiedProteinGroupBuilder();
var fdrCalc = Options.FalseDiscoveryRate.GetFalseDiscoveryRateCalculator();
BuildResult = new DatasetList();
//从配置进行初始化
BuildResult.InitFromOptions(Options.DatasetList, this.Progress, parameterFile);
var totalCount = BuildResult.GetOptimalSpectrumCount();
string optimalResultFile = FileUtils.ChangeExtension(parameterFile, ".optimal");
using (var sw = new StreamWriter(optimalResultFile))
{
new OptimalFileTextWriter().WriteToStream(sw, BuildResult);
UniformProteinFdrOptimalResultCalculator proteinCalc = new UniformProteinFdrOptimalResultCalculator(fdrCalc, Options.GetDecoyGroupFilter())
{
Progress = this.Progress
};
Progress.SetMessage("Filtering PSMs by protein fdr {0}, using peptide fdr {1}...", Options.FalseDiscoveryRate.FdrValue, Options.FalseDiscoveryRate.MaxPeptideFdr);
var groupFilter = Options.FalseDiscoveryRate.FilterOneHitWonder ? new IdentifiedProteinGroupSingleWonderPeptideCountFilter(Options.FalseDiscoveryRate.MinOneHitWonderPeptideCount) : null;
var ret = proteinCalc.GetOptimalResultForGroupFilter(BuildResult, Options.FalseDiscoveryRate.MaxPeptideFdr, Options.FalseDiscoveryRate.FdrValue, groupFilter);
//只保留通过筛选的蛋白质包含的PSMs。
BuildResult.KeepOptimalResultInSetOnly(ret.AcceptedSpectra);
GC.Collect();
GC.WaitForPendingFinalizers();
sw.WriteLine("After SimpleProteinFDR filter {0} with condition {1}, required peptide fdr = {2} ", ret.ProteinFdr, ret.ProteinCondition, ret.PeptideFdr);
BuildResult.ForEach(ds =>
{
sw.WriteLine("Dataset {0}", ds.Options.Name);
OptimalResultConditionUtils.WriteSpectrumBin(sw, ds, f1, f2);
});
//sw.WriteLine();
//new OptimalFileTextWriter().WriteToStream(sw, BuildResult);
return(new IdentifiedSpectrumBuilderResult()
{
Spectra = ret.AcceptedSpectra.ToList(),
PeptideFDR = ret.PeptideFdr,
ProteinFDR = ret.ProteinFdr
});
}
}
public IIdentifiedResultBuilder GetIdentifiedResultBuilder()
{
if (DatasetList.All(m => m.PathNames.All(l => l.ToLower().EndsWith("msf"))))
{
return(new IdentifiedResultMsfBuilder((from ds in DatasetList
from file in ds.PathNames
select file).ToArray(), Database.GetAccessNumberParser()));
}
return(new IdentifiedResultBuilder(Database.GetAccessNumberParser(), Database.Location));
}
public void LoadFromFile(string fileName)
{
if (!File.Exists(fileName))
{
throw new FileNotFoundException("Parameter file not found", fileName);
}
XElement docRoot = XElement.Load(fileName);
ApplicationTitle = docRoot.Element("Version").Value;
MergeResult = Convert.ToBoolean(docRoot.Element("MergeResult").Value);
ConflictType = ResolveSearchEngineConflictTypeFactory.Find(docRoot.GetChildValue("ConflictType", ResolveSearchEngineConflictTypeFactory.DiscardAll.Name));
if (docRoot.Element("MinimumEngineAgreeCount") != null)
{
MinimumEngineAgreeCount = int.Parse(docRoot.Element("MinimumEngineAgreeCount").Value);
}
if (docRoot.Element("MergeResultFromSameEngineButDifferentSearchParameters") != null)
{
KeepTopPeptideFromSameEngineButDifferentSearchParameters = bool.Parse(docRoot.Element("MergeResultFromSameEngineButDifferentSearchParameters").Value);
}
if (docRoot.Element("PeptideRetrieval") != null)
{
PeptideRetrieval = bool.Parse(docRoot.Element("PeptideRetrieval").Value);
}
Database.Load(docRoot);
FalseDiscoveryRate.Load(docRoot);
Classification.Load(docRoot);
PeptideFilter.Load(docRoot);
try
{
DatasetList.Load(docRoot);
DatasetList.ForEach(m => m.Parent = this);
}
catch (Exception ex)
{
MessageBox.Show("Load dataset error :" + ex.Message);
}
}
private void WriteScoreMap(StreamWriter sw, DatasetList BuildResult, ProteinFdrFilteredItem item)
{
if (item.ProteinCount == 0)
{
return;
}
BuildResult.BuildSpectrumBin();
BuildResult.KeepOptimalResultInSetOnly(item.AcceptedSpectra);
sw.WriteLine(MyConvert.Format("Filtering condition = {0}, PeptideFdr = {1}", item.ProteinCondition, item.PeptideFdr));
BuildResult.ForEach(ds =>
{
sw.WriteLine("Dataset {0}", ds.Options.Name);
OptimalResultConditionUtils.WriteSpectrumBin(sw, ds, f1, f2);
});
sw.WriteLine();
}
protected override IdentifiedSpectrumBuilderResult DoBuild(string parameterFile)
{
var fdrCalc = Options.FalseDiscoveryRate.GetFalseDiscoveryRateCalculator();
BuildResult = new DatasetList();
//从配置进行初始化
BuildResult.InitFromOptions(Options.DatasetList, this.Progress, parameterFile);
string optimalFile = FileUtils.ChangeExtension(parameterFile, ".optimal");
new OptimalFileTextWriter().WriteToFile(optimalFile, BuildResult);
Progress.SetMessage("Peptide fdr filter done ...");
return(new IdentifiedSpectrumBuilderResult()
{
Spectra = BuildResult.GetSpectra(),
PeptideFDR = Options.FalseDiscoveryRate.MaxPeptideFdr
});
}
public XElement ToXml()
{
XElement docRoot = new XElement("BuildSummaryOption",
new XElement("Version", ApplicationTitle),
new XElement("MergeResult", MergeResult),
new XElement("ConflictType", ConflictType),
new XElement("MinimumEngineAgreeCount", MinimumEngineAgreeCount),
new XElement("MergeResultFromSameEngineButDifferentSearchParameters", KeepTopPeptideFromSameEngineButDifferentSearchParameters),
new XElement("PeptideRetrieval", PeptideRetrieval));
Database.Save(docRoot);
FalseDiscoveryRate.Save(docRoot);
Classification.Save(docRoot);
PeptideFilter.Save(docRoot);
DatasetList.Save(docRoot);
return(docRoot);
}
public ProteinFdrFilteredItem GetOptimalResultForGroupFilter(DatasetList dsList, double initFdr, double maxProteinFdr, IIdentifiedProteinGroupFilter groupFilter)
{
double curFdr = initFdr;
var result = new ProteinFdrFilteredItem();
result.PeptideBeforeFdr = dsList.GetOptimalSpectrumCount();
while (true)
{
if (Progress.IsCancellationPending())
{
throw new UserTerminatedException();
}
string condition = groupFilter == null ? "[]" : "[" + groupFilter.FilterCondition + "]";
string task = MyConvert.Format("Filtering {0} protein ... PeptideFdr={1:0.0000}", condition, curFdr);
Progress.SetMessage(task);
GC.Collect();
GC.WaitForPendingFinalizers();
var filteredSpectra = dsList.FilterByFdr(curFdr).Spectra;
filteredSpectra.TrimExcess();
GC.Collect();
GC.WaitForPendingFinalizers();
Progress.SetMessage(task + ", building protein list from peptides...");
List <IIdentifiedProtein> proteins = proteinBuilder.Build(filteredSpectra);
Progress.SetMessage(task + ", building protein group from protein list...");
List <IIdentifiedProteinGroup> groups = groupBuilder.Build(proteins);
List <IIdentifiedProteinGroup> filteredGroups = groupFilter == null ? groups : groups.FindAll(g => groupFilter.Accept(g));
Progress.SetMessage(task + ", calculating protein fdr...");
double proteinFdr = CalculateProteinGroupFdr(filteredGroups);
if (proteinFdr <= maxProteinFdr)
{
//using (StreamWriter sw = new StreamWriter(@"e:\temp\protein.txt", true))
//{
// sw.WriteLine(task + " kept proteins");
// foreach (var g in filteredGroups)
// {
// foreach (var p in g)
// {
// sw.WriteLine(p.Name);
// }
// }
// sw.WriteLine();
//}
result.ProteinCondition = condition;
result.PeptideFdr = curFdr;
result.ProteinFdr = proteinFdr;
result.ProteinCount = filteredGroups.Count;
Progress.SetMessage(task + ", accepted, processing corresponding PSMs...");
foreach (IIdentifiedProteinGroup group in filteredGroups)
{
result.AcceptedSpectra.UnionWith(group[0].GetSpectra());
}
result.AcceptedSpectra.TrimExcess();
//删除已经被包含在通过筛选的group对应的spectra
filteredSpectra.RemoveAll(m => result.AcceptedSpectra.Contains(m));
//删除对应于已通过筛选的蛋白质的spectra（但未通过初始的肽段筛选）
var proteinList = new HashSet <string>((from g in filteredGroups
from p in g
select p.Name).Distinct());
filteredSpectra.RemoveAll(m =>
{
foreach (var pep in m.Peptides)
{
foreach (var p in pep.Proteins)
{
if (proteinList.Contains(p))
{
return(true);
}
}
}
return(false);
});
filteredSpectra.TrimExcess();
result.RejectedSpectra = filteredSpectra;
List <IIdentifiedProtein> rejectProteins = proteinBuilder.Build(filteredSpectra);
List <IIdentifiedProteinGroup> rejectGroups = groupBuilder.Build(rejectProteins);
//using (StreamWriter sw = new StreamWriter(@"e:\temp\protein.txt", true))
//{
// sw.WriteLine(task + " rejected proteins");
// foreach (var g in rejectGroups)
// {
// foreach (var p in g)
// {
// sw.WriteLine(p.Name);
// }
// }
// sw.WriteLine();
//}
GC.Collect();
GC.WaitForPendingFinalizers();
Progress.SetMessage(task + " finished.");
return(result);
}
else
{
double stepFdr = CalculateStepFdr(curFdr);
curFdr -= stepFdr;
}
}
}
public IdentifiedSpectrumBuilderResult Build(string parameterFile)
{
Options = new BuildSummaryOptions(parameterFile);
Options.DatasetList.RemoveDisabled();
IIdentifiedProteinGroupFilter conFilter = Options.Database.GetNotContaminationDescriptionFilter(this.Progress);
var fdrCalc = Options.FalseDiscoveryRate.GetFalseDiscoveryRateCalculator();
BuildResult = new DatasetList();
//从配置进行初始化
BuildResult.InitFromOptions(Options.DatasetList, this.Progress, parameterFile);
var totalCount = BuildResult.GetOptimalSpectrumCount();
string optimalResultFile = FileUtils.ChangeExtension(parameterFile, ".optimal");
using (var sw = new StreamWriter(optimalResultFile))
{
new OptimalFileTextWriter().WriteToStream(sw, BuildResult);
UniformProteinFdrOptimalResultCalculator proteinCalc = new UniformProteinFdrOptimalResultCalculator(fdrCalc, Options.GetDecoyGroupFilter())
{
Progress = this.Progress
};
sw.WriteLine(OptimalFilteredItem.GetHeader());
var uniqueFilter = new IdentifiedProteinGroupUniquePeptideCountFilter(2);
OptimalFilteredItem finalItem = null;
List <IIdentifiedSpectrum> allSpectrum = Options.PeptideRetrieval ? BuildResult.GetSpectra() : null;
int fdrPeptideCount = Options.FalseDiscoveryRate.FdrPeptideCount > 2 ? Options.FalseDiscoveryRate.FdrPeptideCount : 2;
double firstStepFdr = Options.FalseDiscoveryRate.MaxPeptideFdr;
bool bFirst = true;
for (int curPeptideCount = fdrPeptideCount; curPeptideCount >= 2; curPeptideCount--)
{
//重新根据保留的Spectra构建SpectrumBin。
if (!bFirst)
{
BuildResult.BuildSpectrumBin();
}
bFirst = false;
var curItem = new OptimalFilteredItem();
IIdentifiedProteinGroupFilter groupFilter;
bool bNeedFirstStep = curPeptideCount > 2;
if (bNeedFirstStep)
{
Progress.SetMessage("Filtering PSMs by protein fdr {0}, unique peptide count >= 2 and peptide count >= {1} using peptide fdr {2}...", Options.FalseDiscoveryRate.FdrValue, curPeptideCount, firstStepFdr);
//第一步，根据UniquePeptideCount和PeptideCount进行筛选，得到满足蛋白质Fdr要求所对应的肽段fdr。
var countFilter = new IdentifiedProteinGroupPeptideCountFilter(curPeptideCount);
if (conFilter != null)
{
groupFilter = new AndIdentifiedProteinGroupFilter(new IIdentifiedProteinGroupFilter[] { conFilter, uniqueFilter, countFilter });
}
else
{
groupFilter = new AndIdentifiedProteinGroupFilter(new IIdentifiedProteinGroupFilter[] { uniqueFilter, countFilter });
}
curItem.Unique2CountResult = proteinCalc.GetOptimalResultForGroupFilter(BuildResult, firstStepFdr, Options.FalseDiscoveryRate.FdrValue, groupFilter);
firstStepFdr = curItem.Unique2CountResult.PeptideFdr;
//只保留没有被通过筛选的蛋白质包含的PSMs。
BuildResult.KeepOptimalResultInSetOnly(new HashSet <IIdentifiedSpectrum>(curItem.Unique2CountResult.RejectedSpectra));
GC.Collect();
GC.WaitForPendingFinalizers();
}
else
{
curItem.Unique2CountResult = new ProteinFdrFilteredItem();
}
Progress.SetMessage("Filtering PSMs by protein fdr {0}, unique peptide count >= 2 using peptide fdr {1}...", Options.FalseDiscoveryRate.FdrValue, firstStepFdr);
//第二步，根据UniquePeptideCount进行筛选，计算得到满足给定蛋白质fdr的结果。
double secondStepFdr = bNeedFirstStep ? Options.FalseDiscoveryRate.MaxPeptideFdr : firstStepFdr;
if (conFilter != null)
{
groupFilter = new AndIdentifiedProteinGroupFilter(new IIdentifiedProteinGroupFilter[] { conFilter, uniqueFilter });
}
else
{
groupFilter = uniqueFilter;
}
curItem.Unique2Result = proteinCalc.GetOptimalResultForGroupFilter(BuildResult, secondStepFdr, Options.FalseDiscoveryRate.FdrValue, groupFilter);
//只保留没有被通过筛选的蛋白质包含的PSMs。
BuildResult.KeepOptimalResultInSetOnly(new HashSet <IIdentifiedSpectrum>(curItem.Unique2Result.RejectedSpectra));
GC.Collect();
GC.WaitForPendingFinalizers();
curItem.Unique1Result = FilterOneHitWonders(conFilter, proteinCalc);
GC.Collect();
GC.WaitForPendingFinalizers();
sw.WriteLine(curItem.ToString());
if (finalItem == null || finalItem.TotalProteinCount < curItem.TotalProteinCount)
{
finalItem = curItem;
}
curItem = null;
GC.Collect();
GC.WaitForPendingFinalizers();
Console.WriteLine(MyConvert.Format("Filtering PSMs by protein fdr {0}, unique peptide count >= 2 and peptide count >= {1} using peptide fdr {2}...cost {3}.", Options.FalseDiscoveryRate.FdrValue, curPeptideCount, firstStepFdr, SystemUtils.CostMemory()));
}
Progress.SetMessage("Filtering PSMs by protein fdr {0} finished, free memory...", Options.FalseDiscoveryRate.FdrValue);
if (finalItem != null)
{
sw.WriteLine();
sw.WriteLine("Final result : ");
WriteScoreMap(sw, BuildResult, finalItem.Unique2CountResult);
WriteScoreMap(sw, BuildResult, finalItem.Unique2Result);
WriteScoreMap(sw, BuildResult, finalItem.Unique1Result);
var finalSpectra = finalItem.GetSpectra();
if (Options.PeptideRetrieval)
{
Progress.SetMessage("Retrivaling peptides passed maximum peptide FDR for proteins passed protein FDR...");
var proteinBuilder = new IdentifiedProteinBuilder();
var groupBuilder = new IdentifiedProteinGroupBuilder();
List <IIdentifiedProtein> proteins = proteinBuilder.Build(finalSpectra);
List <IIdentifiedProteinGroup> groups = groupBuilder.Build(proteins);
var proteinMap = new Dictionary <string, IIdentifiedProteinGroup>();
foreach (var g in groups)
{
foreach (var p in g)
{
proteinMap[p.Name] = g;
}
}
var savedSpectra = new HashSet <IIdentifiedSpectrum>(finalItem.GetSpectra());
foreach (var spectrum in allSpectrum)
{
if (savedSpectra.Contains(spectrum))
{
continue;
}
var pgs = new HashSet <IIdentifiedProteinGroup>();
foreach (var protein in spectrum.Proteins)
{
IIdentifiedProteinGroup pg;
if (proteinMap.TryGetValue(protein, out pg))
{
pgs.Add(pg);
}
}
//if the spectrum doesn't map to protein passed FDR filter, ignore
//if the spectrum maps to multiple groups, ignore
if (pgs.Count == 0 || pgs.Count > 1)
{
continue;
}
//The spectrum should map to all proteins in the group
if (pgs.First().All(l => spectrum.Proteins.Contains(l.Name)))
{
finalSpectra.Add(spectrum);
}
}
}
BuildResult.ClearSpectra();
GC.Collect();
GC.WaitForPendingFinalizers();
return(new IdentifiedSpectrumBuilderResult()
{
Spectra = finalSpectra,
PeptideFDR = finalItem.Unique2Result.PeptideFdr,
ProteinFDR = Options.FalseDiscoveryRate.FdrValue
});
}
else
{
return(new IdentifiedSpectrumBuilderResult()
{
Spectra = new List <IIdentifiedSpectrum>()
});
}
}
}
