protected void UpdateProteinEntries(IIdentifiedProteinGroup group)
{
try
{
this.lvProteins.BeginUpdate();
var items = new List <ListViewItem>();
foreach (ListViewItem item in this.lvProteins.Items)
{
if (item.Tag == group)
{
items.Add(item);
}
}
for (int i = 0; i < group.Count && i < items.Count; i++)
{
UpdateProteinEntry(items[i], group, i);
}
}
finally
{
this.lvProteins.EndUpdate();
}
}
private void UpdateProteinEntry(ListViewItem item, IIdentifiedProteinGroup mpg, int index)
{
item.ImageIndex = index;
IIdentifiedProtein mp = mpg[index];
var parts = new List <string>(this.format.ProteinFormat.GetString(mp).Split(new[] { '\t' }));
if (item.SubItems.Count != this.proteinColumnIndecies.Count)
{
item.SubItems.Clear();
item.Text = MyConvert.Format("${0}-{1}", mpg.Index, index + 1);
for (int i = 0; i < proteinColumnIndecies.Count; i++)
{
item.SubItems.Add(parts[proteinColumnIndecies[i]]);
}
}
else
{
for (int i = 0; i < proteinColumnIndecies.Count; i++)
{
item.SubItems[i].Text = parts[proteinColumnIndecies[i]];
}
}
item.Checked = option.IsProteinRatioValid(mpg[0]) && !option.IsProteinOutlier(mpg[0]);
item.Tag = mpg;
UpdateProteinColor(mpg[index], item);
}
public void Calculate(IIdentifiedProteinGroup proteinGroup, Func <IIdentifiedSpectrum, bool> validFunc)
{
List <IIdentifiedSpectrum> spectra = (from s in proteinGroup[0].GetSpectra()
where s.GetRatioEnabled() && validFunc(s)
select s).ToList();
QuantificationItem item;
if (spectra.Count == 1)
{
item = spectra[0].GetQuantificationItem();
}
else if (spectra.Count > 1)
{
var sampleIntensities = new List <double>();
var refIntensities = new List <double>();
spectra.ForEach(m =>
{
sampleIntensities.Add(m.GetQuantificationItem().SampleIntensity);
refIntensities.Add(m.GetQuantificationItem().ReferenceIntensity);
});
var intensities = new double[2][];
intensities[0] = refIntensities.ToArray();
intensities[1] = sampleIntensities.ToArray();
LinearRegressionRatioResult lrrr = LinearRegressionRatioCalculator.CalculateRatio(intensities);
item = new QuantificationItem();
item.Ratio = lrrr.Ratio;
item.Correlation = lrrr.RSquare;
double sampleIntensity, refIntensity;
if (lrrr.Ratio > 1)
{
sampleIntensity = sampleIntensities.Max();
refIntensity = sampleIntensity / lrrr.Ratio;
}
else
{
refIntensity = refIntensities.Max();
sampleIntensity = refIntensity * lrrr.Ratio;
}
item.SampleIntensity = sampleIntensity;
item.ReferenceIntensity = refIntensity;
item.Enabled = true;
}
else
{
item = new QuantificationItem();
item.Enabled = false;
}
foreach (IIdentifiedProtein protein in proteinGroup)
{
protein.SetQuantificationItem(item);
}
}
private void CalculateProteinRatio(IIdentifiedProteinGroup group, Func <IsobaricItem, double> getSample, string dsName, string channelName, HashSet <string> expNames)
{
ratioCalc.GetSample = getSample;
ratioCalc.DatasetName = dsName;
ratioCalc.ChannelName = channelName;
ratioCalc.Filter = m => expNames.Contains(m.Query.FileScan.Experimental);
ratioCalc.Calculate(group);
}
public void WriteToStream(StreamWriter sw, IIdentifiedProteinGroup mpg)
{
for (int proteinIndex = 0; proteinIndex < mpg.Count; proteinIndex++)
{
IIdentifiedProtein mpro = mpg[proteinIndex];
sw.WriteLine("${0}-{1}{2}",
mpg.Index,
proteinIndex + 1,
ProteinFormat.GetString(mpro));
}
}
public void SetUp()
{
group = new IdentifiedProteinGroup();
group.Add(new IdentifiedProtein("SHORT")
{
Sequence = shortSeq
});
group.Add(new IdentifiedProtein("LONG")
{
Sequence = longSeq
});
}
public bool Accept(IIdentifiedProteinGroup t)
{
foreach (IIdentifiedProteinGroupFilter filter in filters)
{
if (!filter.Accept(t))
{
return(false);
}
}
return(true);
}
private void WriteProteinOneLine(StreamWriter sw, IIdentifiedProteinGroup mpg, IdentifiedProteinTextWriter proteinWriter)
{
//find user-defined protein
IIdentifiedProtein filtered = null;
foreach (Regex reg in this.perferAccessNumberRegexs)
{
foreach (IIdentifiedProtein mp in mpg)
{
if (reg.Match(mp.Name).Success)
{
filtered = mp;
break;
}
}
if (filtered != null)
{
break;
}
}
string name;
string reference;
if (filtered != null)
{
name = filtered.Name;
reference = filtered.Description;
filtered.UniquePeptideCount = mpg[0].UniquePeptideCount;
}
else
{
var names = new StringBuilder();
var refs = new StringBuilder();
for (int proteinIndex = 0; proteinIndex < mpg.Count; proteinIndex++)
{
names.Append(" ! ").Append(mpg[proteinIndex].Name);
refs.Append(" ! ").Append(mpg[proteinIndex].Description);
IIdentifiedProtein mpro = mpg[proteinIndex];
mpro.UniquePeptideCount = mpg[0].UniquePeptideCount;
}
filtered = mpg[0];
name = names.ToString().Substring(3);
reference = refs.ToString().Substring(3);
}
sw.WriteLine("${0}-1\t{1}\t{2}{3}",
mpg.Index,
name,
reference,
proteinWriter.GetString(filtered));
}
public bool Accept(IIdentifiedProteinGroup t)
{
foreach (var p in t)
{
var ac = acParser.GetValue(p.Name);
if (conMap.Contains(ac))
{
return(true);
}
}
return(false);
}
public int CompareTo(IIdentifiedProteinGroup other)
{
if (this.Count == 0)
{
return(1);
}
if (other.Count == 0)
{
return(-1);
}
return(this[0].CompareTo(other[0]));
}
private IIdentifiedProteinGroup GetGroupContainClassifiedPeptideHitOnly(string keptClassifiedName, IIdentifiedProteinGroup group)
{
IIdentifiedProteinGroup result = (IIdentifiedProteinGroup)group.Clone();
foreach (IIdentifiedProtein protein in result)
{
protein.Peptides.RemoveAll(m => !sphc.GetClassification(m).Equals(keptClassifiedName));
protein.InitUniquePeptideCount();
protein.CalculateCoverage();
}
return(result);
}
private bool Accept(List <string> acNumbers, IIdentifiedProteinGroup group)
{
foreach (var protein in group)
{
foreach (var ac in acNumbers)
{
if (protein.Name.Contains(ac))
{
return(true);
}
}
}
return(false);
}
private void WriteProteinMultipleLines(StreamWriter sw, IIdentifiedProteinGroup mpg, IdentifiedProteinTextWriter proteinWriter)
{
for (int proteinIndex = 0; proteinIndex < mpg.Count; proteinIndex++)
{
IIdentifiedProtein mpro = mpg[proteinIndex];
mpro.UniquePeptideCount = mpg[0].UniquePeptideCount;
sw.WriteLine("${0}-{1}\t{2}\t{3}\t{4}",
mpg.Index,
proteinIndex + 1,
mpro.Name,
mpro.Description,
proteinWriter.GetString(mpro));
}
}
protected override void PrintItem(StreamWriter pw, CalculationItem calculationItem)
{
IIdentifiedProteinGroup progroup = (IIdentifiedProteinGroup)calculationItem.Key;
pw.Write(StringUtils.Merge(
from p in progroup select parser.GetValue(p.Name),
" ! "));
pw.Write("\t");
pw.Write(StringUtils.Merge(
from p in progroup select p.Description,
" ! "));
PrintClassifiedPeptideCount(pw, calculationItem);
}
/// <summary>
/// 输出每次条件下，每个fraction的protein group文件
/// </summary>
protected override void ExportIndividualFractionFile()
{
DirectoryInfo individualDir = new DirectoryInfo(resultDir.FullName + "\\individual");
FileInfo sourceFile = new FileInfo(option.SourceFileName);
SequestResultTextFormat writeFormat = GetWriteFormat();
for (int iMinCount = option.FilterFrom; iMinCount <= option.FilterTo; iMinCount += option.FilterStep)
{
List <CalculationItem> currentItems = GetFilteredItems(iMinCount);
if (!individualDir.Exists)
{
individualDir.Create();
}
foreach (string keptClassifiedName in option.GetClassifiedNames())
{
string result_file = MyConvert.Format(@"{0}\{1}.{2}.{3}{4}",
individualDir.FullName,
FileUtils.ChangeExtension(sourceFile.Name, ""),
GetOptionCondition(iMinCount),
keptClassifiedName,
sourceFile.Extension);
List <IIdentifiedProteinGroup> groups = new List <IIdentifiedProteinGroup>();
foreach (var item in currentItems)
{
if (item.GetClassifiedCount(keptClassifiedName) >= iMinCount)
{
IIdentifiedProteinGroup group = (IIdentifiedProteinGroup)item.Key;
IIdentifiedProteinGroup clonedGroup = GetGroupContainClassifiedPeptideHitOnly(keptClassifiedName, group);
groups.Add(clonedGroup);
}
}
IdentifiedResult curResult = new IdentifiedResult();
curResult.AddRange(groups);
curResult.Sort();
writeFormat.WriteToFile(result_file, curResult);
}
}
}
public void WriteToStream(StreamWriter sw, IIdentifiedProteinGroup mpg)
{
//find user-defined protein
foreach (Regex reg in perferAccessNumberRegexs)
{
foreach (IIdentifiedProtein mp in mpg)
{
if (reg.Match(mp.Name).Success)
{
sw.WriteLine("${0}-1{1}", mpg.Index, ProteinFormat.GetString(mp));
return;
}
}
}
StringBuilder names = new StringBuilder();
StringBuilder refs = new StringBuilder();
for (int proteinIndex = 0; proteinIndex < mpg.Count; proteinIndex++)
{
if (proteinIndex != 0)
{
names.Append(" ! ");
refs.Append(" ! ");
}
names.Append(mpg[proteinIndex].Name);
refs.Append(mpg[proteinIndex].Description);
}
string oldName = mpg[0].Name;
string oldReference = mpg[0].Description;
mpg[0].Name = names.ToString();
mpg[0].Description = refs.ToString();
try
{
sw.WriteLine("${0}-1{1}", mpg.Index, ProteinFormat.GetString(mpg[0]));
}
finally
{
mpg[0].Name = oldName;
mpg[0].Description = oldReference;
}
}
public bool Accept(IIdentifiedProteinGroup t)
{
var decoy = (from p in t[0].Peptides
where p.Spectrum.FromDecoy
select p.Spectrum.Query.FileScan.LongFileName).Distinct().Count();
var target = (from p in t[0].Peptides
where !p.Spectrum.FromDecoy
select p.Spectrum.Query.FileScan.LongFileName).Distinct().Count();
if (decoy == 0)
{
return(false);
}
var tdratio = target * 1.0 / decoy;
return(tdratio < this.minTargetDecoyRatio);
}
public override IEnumerable <string> Process(string fileName)
{
var format = new SequestResultTextFormat();
format.Progress = this.Progress;
Progress.SetMessage("Reading identified result from " + fileName + " ...");
IIdentifiedResult ir = format.ReadFromFile(fileName);
Progress.SetMessage("Removing duplicated peptide ...");
Progress.SetRange(0, ir.Count);
for (int i = 0; i < ir.Count; i++)
{
Progress.SetPosition(i);
IIdentifiedProteinGroup group = ir[i];
List <IIdentifiedSpectrum> peps = UniquePeptideDistiller.KeepMaxScorePeptideOnly(group.GetPeptides());
foreach (var protein in group)
{
protein.Peptides.RemoveAll(m => !peps.Contains(m.Spectrum));
}
}
string resultFileName = fileName + ".unique";
Progress.SetMessage("Saving proteins to " + resultFileName + " ...");
format.WriteToFile(resultFileName, ir);
List <IIdentifiedSpectrum> spectra = ir.GetSpectra();
var peptideFormat = new SequestPeptideTextFormat(format.PeptideFormat.GetHeader());
string peptideFileName = fileName + ".unique.peptides";
Progress.SetMessage("Saving peptides to " + peptideFileName + " ...");
peptideFormat.WriteToFile(peptideFileName, spectra);
Progress.SetMessage("Finished.");
return(new[] { resultFileName, peptideFileName });
}
public override IEnumerable <string> Process(string filename)
{
string resultFile = FileUtils.ChangeExtension(filename, "peptides");
using (IdentifiedProteinGroupEnumerator iter = new IdentifiedProteinGroupEnumerator(filename, true))
{
using (StreamWriter sw = new StreamWriter(resultFile))
{
sw.WriteLine(iter.PeptideFormat.GetHeader());
HashSet <string> saved = new HashSet <string>();
HashSet <string> uniquepeptides = new HashSet <string>();
while (iter.MoveNext())
{
IIdentifiedProteinGroup group = iter.Current;
List <IIdentifiedSpectrum> spectra = group[0].GetSpectra();
spectra.ForEach(delegate(IIdentifiedSpectrum spectrum)
{
string dta = spectrum.Query.FileScan.LongFileName;
if (!saved.Contains(dta))
{
saved.Add(dta);
uniquepeptides.Add(spectrum.Peptide.PureSequence);
sw.WriteLine(iter.PeptideFormat.GetString(spectrum));
}
});
}
sw.WriteLine();
sw.WriteLine("----- summary -----");
sw.WriteLine("Total peptides: {0}", saved.Count);
sw.WriteLine("Unique peptides: {0}", uniquepeptides.Count);
}
}
return(new [] { resultFile });
}
public static void CalcRatioSignificanceProteinGroups(SilacType type, ICombinedData combinedData, RawFileInfo fileInfo)
{
if (type == SilacType.Doublets)
{
{
List <double> lNormRatio = new List <double>();
List <double> lRatio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio10(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers, out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lNormRatio.Add(Math.Log(normalizedRatio));
lRatio.Add(Math.Log(ratio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lNormRatio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lNormRatio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.RatioSignificanceA10 = ratioSignificanceA[i];
group.RatioSignificanceB10 = ratioSignificanceB[i];
}
}
if (fileInfo.HasExperiment)
{
string[] exps = fileInfo.GetAllExperimentValues();
foreach (string exp in exps)
{
List <double> lratio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio10(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers,
fileInfo.GetRawFileIndicesFromExperiment(exp), out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lratio.Add(Math.Log(normalizedRatio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.AddRatioSignificanceA10(exp, ratioSignificanceA[i]);
group.AddRatioSignificanceB10(exp, ratioSignificanceB[i]);
}
}
}
}
if (type == SilacType.Triplets)
{
{
List <double> lratio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio10(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers, out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData) +
group.GetIntensity2(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lratio.Add(Math.Log(normalizedRatio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.RatioSignificanceA10 = ratioSignificanceA[i];
group.RatioSignificanceB10 = ratioSignificanceB[i];
}
}
if (fileInfo.HasExperiment)
{
string[] exps = fileInfo.GetAllExperimentValues();
foreach (string exp in exps)
{
List <double> lratio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio10(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers,
fileInfo.GetRawFileIndicesFromExperiment(exp), out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData) +
group.GetIntensity2(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lratio.Add(Math.Log(normalizedRatio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.AddRatioSignificanceA10(exp, ratioSignificanceA[i]);
group.AddRatioSignificanceB10(exp, ratioSignificanceB[i]);
}
}
}
{
List <double> lratio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio20(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers, out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData) +
group.GetIntensity2(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lratio.Add(Math.Log(normalizedRatio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.RatioSignificanceA20 = ratioSignificanceA[i];
group.RatioSignificanceB20 = ratioSignificanceB[i];
}
}
if (fileInfo.HasExperiment)
{
string[] exps = fileInfo.GetAllExperimentValues();
foreach (string exp in exps)
{
List <double> lratio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio20(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers,
fileInfo.GetRawFileIndicesFromExperiment(exp), out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData) +
group.GetIntensity2(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lratio.Add(Math.Log(normalizedRatio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.AddRatioSignificanceA20(exp, ratioSignificanceA[i]);
group.AddRatioSignificanceB20(exp, ratioSignificanceB[i]);
}
}
}
{
List <double> lratio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio21(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers, out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData) +
group.GetIntensity2(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lratio.Add(Math.Log(normalizedRatio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.RatioSignificanceA21 = ratioSignificanceA[i];
group.RatioSignificanceB21 = ratioSignificanceB[i];
}
}
if (fileInfo.HasExperiment)
{
string[] exps = fileInfo.GetAllExperimentValues();
foreach (string exp in exps)
{
List <double> lratio = new List <double>();
List <double> lIntensity = new List <double>();
List <int> indices = new List <int>();
for (int i = 0; i < combinedData.GetProteinGroupCount(); i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(i);
double ratio;
double normalizedRatio;
int count;
double dev;
int nOutliers;
double pval;
group.GetRatio21(combinedData, out ratio, out normalizedRatio, out count, out dev, out nOutliers,
fileInfo.GetRawFileIndicesFromExperiment(exp), out pval);
double intensity = group.GetIntensity0(combinedData) + group.GetIntensity1(combinedData) +
group.GetIntensity2(combinedData);
if (normalizedRatio > 0 && !double.IsInfinity(normalizedRatio) && !double.IsNaN(normalizedRatio) && intensity > 0)
{
lratio.Add(Math.Log(normalizedRatio));
lIntensity.Add(Math.Log(intensity));
indices.Add(i);
}
}
double[] ratioSignificanceA = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), 1);
double[] ratioSignificanceB = NumUtil.MovingBoxPlot(lratio.ToArray(), lIntensity.ToArray(), -1);
for (int i = 0; i < indices.Count; i++)
{
IIdentifiedProteinGroup group = combinedData.GetIProteinGroupAt(indices[i]);
group.AddRatioSignificanceA21(exp, ratioSignificanceA[i]);
group.AddRatioSignificanceB21(exp, ratioSignificanceB[i]);
}
}
}
}
}
public override void Update(object sender, UpdateQuantificationItemEventArgs e)
{
IQuantificationSummaryOption option = e.Option as IQuantificationSummaryOption;
panel.InitGraphPane(title, option.Func.ReferenceKey, option.Func.SampleKey, true, 0.0);
IIdentifiedProteinGroup group = e.Item as IIdentifiedProteinGroup;
try
{
var pplNormal = new PointPairList();
var pplSelected = new PointPairList();
var pplOutlier = new PointPairList();
var spectra = group.GetPeptides();
foreach (var pep in spectra)
{
if (option.IsPeptideRatioValid(pep))
{
PointPairList ppl;
if (pep.Selected)
{
ppl = pplSelected;
}
else if (option.IsPeptideOutlier(pep))
{
ppl = pplOutlier;
}
else
{
ppl = pplNormal;
}
double sampleIntensity = option.Func.GetSampleIntensity(pep);
double refIntensity = option.Func.GetReferenceIntensity(pep);
ppl.Add(refIntensity, sampleIntensity);
ppl[ppl.Count - 1].Tag = pep;
Debug.Assert(ppl[ppl.Count - 1].Tag == pep);
}
}
this.panel.ClearData();
this.panel.AddPoints(pplSelected, SelectedColor);
this.panel.AddPoints(pplNormal, NormalColor);
this.panel.AddPoints(pplOutlier, OutlierColor);
var pplTotal = new PointPairList();
pplTotal.AddRange(pplSelected);
pplTotal.AddRange(pplNormal);
pplTotal.AddRange(pplOutlier);
if (pplTotal.Count > 0)
{
var maxValue = (from p in pplTotal
select Math.Max(p.X, p.Y)).Max() * 1.1;
this.panel.XAxis.Scale.Max = maxValue;
this.panel.YAxis.Scale.Max = maxValue;
var ratio = option.GetProteinRatio(group[0]);
PointPairList line = pplTotal.GetRegressionLine(ratio);
var lineItem = this.panel.AddCurve(option.GetProteinRatioDescription(group[0]), line, RegressionLineColor, SymbolType.None);
lineItem.Label.FontSpec = new FontSpec()
{
Size = 15, Border = new Border()
{
IsVisible = false
}
};
}
}
finally
{
ZedGraphicExtension.UpdateGraph(this.zgcGraph);
}
}
protected override IEnumerable <string> DoProcess(string filename, List <string> result, Dictionary <IFilter <IIdentifiedSpectrum>, SpectrumEntry> map)
{
string database = filename + ".fasta";
if (!File.Exists(database))
{
throw new Exception("Fasta file not exists : " + database);
}
IAccessNumberParser acParser = AccessNumberParserFactory.GuessParser(database);
Dictionary <string, Sequence> seqMap = DatabaseUtils.GetAccessNumberMap(database, acParser);
try
{
using (IdentifiedProteinGroupEnumerator iter = new IdentifiedProteinGroupEnumerator(filename))
{
foreach (IFilter <IIdentifiedSpectrum> filter in map.Keys)
{
SpectrumEntry entry = map[filter];
entry.ResultWriter.WriteLine(iter.ProteinFormat.GetHeader());
entry.ResultWriter.WriteLine(iter.PeptideFormat.GetHeader());
}
while (iter.MoveNext())
{
IIdentifiedProteinGroup group = iter.Current;
List <IIdentifiedSpectrum> spectra = group[0].GetSpectra();
foreach (IFilter <IIdentifiedSpectrum> filter in map.Keys)
{
SpectrumEntry entry = map[filter];
entry.Spectra.Clear();
foreach (IIdentifiedSpectrum spectrum in spectra)
{
if (filter.Accept(spectrum))
{
entry.Spectra.Add(spectrum);
}
}
if (entry.Spectra.Count > 0)
{
for (int i = 0; i < group.Count; i++)
{
entry.ResultWriter.WriteLine("${0}-{1}{2}", group.Index, i + 1, iter.ProteinFormat.GetString(group[i]));
string ac = acParser.GetValue(group[i].Name);
Sequence seq = seqMap[ac];
entry.FastaWriter.WriteLine(">" + seq.Reference);
entry.FastaWriter.WriteLine(seq.SeqString);
}
foreach (IIdentifiedSpectrum spectrum in entry.Spectra)
{
entry.ResultWriter.WriteLine(iter.PeptideFormat.GetString(spectrum));
}
}
}
}
return(result);
}
}
finally
{
foreach (SpectrumEntry entry in map.Values)
{
entry.Dispose();
}
}
}
public bool Accept(IIdentifiedProteinGroup t)
{
return(t[0].UniquePeptideCount > 1 || t[0].Peptides.Count >= peptideCount);
}
public QuantificationItem Calculate(IIdentifiedProteinGroup proteinGroup, Func <IIdentifiedSpectrum, bool> validFunc)
{
List <IIdentifiedSpectrum> spectra = (from s in proteinGroup[0].GetSpectra()
where s.IsEnabled(true) && validFunc(s)
select s).ToList();
if (spectra.Count == 1)
{
var item = spectra[0].GetQuantificationItem();
return(new QuantificationItem()
{
Enabled = true,
Ratio = item.Ratio,
Correlation = item.Correlation,
SampleIntensity = item.SampleIntensity,
ReferenceIntensity = item.ReferenceIntensity
});
}
if (spectra.Count > 1)
{
var sampleIntensities = new List <double>();
var refIntensities = new List <double>();
spectra.ForEach(m =>
{
sampleIntensities.Add(m.GetQuantificationItem().SampleIntensity);
refIntensities.Add(m.GetQuantificationItem().ReferenceIntensity);
});
var intensities = new double[2][];
intensities[0] = refIntensities.ToArray();
intensities[1] = sampleIntensities.ToArray();
LinearRegressionRatioResult lrrr = LinearRegressionRatioCalculator.CalculateRatio(intensities);
double sampleIntensity, refIntensity;
if (lrrr.Ratio > 1)
{
sampleIntensities.Sort();
sampleIntensity = sampleIntensities[sampleIntensities.Count - 1];
refIntensity = sampleIntensity / lrrr.Ratio;
}
else
{
refIntensities.Sort();
refIntensity = refIntensities[refIntensities.Count - 1];
sampleIntensity = refIntensity * lrrr.Ratio;
}
return(new QuantificationItem()
{
Enabled = true,
Ratio = lrrr.Ratio,
Correlation = lrrr.RSquare,
SampleIntensity = sampleIntensity,
ReferenceIntensity = refIntensity
});
}
return(new QuantificationItem()
{
Enabled = false
});
}
public void Calculate(IIdentifiedProteinGroup proteinGroup, Func <IIdentifiedSpectrum, bool> validFunc)
{
DoCalculate(proteinGroup, validFunc, true);
}
public override void Update(object sender, UpdateQuantificationItemEventArgs e)
{
IExtendQuantificationSummaryOption option = e.Option as IExtendQuantificationSummaryOption;
string xTitle = string.Format("Log({0})", option.Func.ReferenceKey);
string yTitle = string.Format("Log({0})", option.Func.SampleKey);
panel.InitGraphPane(title, xTitle, yTitle, true, 0.0);
IIdentifiedProteinGroup group = e.Item as IIdentifiedProteinGroup;
try
{
Dictionary <string, List <PointPairList> > pplMap = new Dictionary <string, List <PointPairList> >();
var pplNormal = new PointPairList();
var pplSelected = new PointPairList();
var pplOutlier = new PointPairList();
var spectra = group.GetPeptides();
foreach (var pep in spectra)
{
if (pep.IsEnabled(true) && option.IsPeptideRatioValid(pep))
{
var key = option.GetPeptideClassification(pep);
if (!pplMap.ContainsKey(key))
{
var lst = new List <PointPairList>();
pplMap[key] = lst;
lst.Add(new PointPairList()); //selected
lst.Add(new PointPairList()); //outlier
lst.Add(new PointPairList()); //normal
}
var ppls = pplMap[key];
PointPairList ppl;
if (pep.Selected)
{
ppl = ppls[0];
}
else if (option.IsPeptideOutlier(pep))
{
ppl = ppls[1];
}
else
{
ppl = ppls[2];
}
double refIntensity = option.Func.GetReferenceIntensity(pep);
double sampleIntensity = option.Func.GetSampleIntensity(pep);
ppl.Add(refIntensity, sampleIntensity);
ppl[ppl.Count - 1].Tag = pep;
Debug.Assert(ppl[ppl.Count - 1].Tag == pep);
}
}
this.panel.ClearData();
foreach (var key in pplMap.Keys)
{
var ppls = pplMap[key];
this.panel.AddPoints(ppls[0], SelectedColor);
this.panel.AddPoints(ppls[1], NormalColor);
this.panel.AddPoints(ppls[2], OutlierColor);
var pplTotal = new PointPairList();
pplTotal.AddRange(ppls[0]);
pplTotal.AddRange(ppls[1]);
pplTotal.AddRange(ppls[2]);
if (pplTotal.Count > 0)
{
PointPairList line = ZedGraphicExtension.GetRegressionLine(pplTotal, option.GetProteinRatio(group[0], key));
var lineItem = this.panel.AddCurve(option.GetProteinRatioDescription(group[0], key), line, RegressionLineColor, SymbolType.None);
lineItem.Label.FontSpec = new FontSpec()
{
Size = 15, Border = new Border()
{
IsVisible = false
}
};
}
}
}
finally
{
ZedGraphicExtension.UpdateGraph(this.zgcGraph);
}
}
public bool Accept(IIdentifiedProteinGroup t)
{
return(t.Any(m => conRegex.Match(m.Reference).Success));
}
public override void Update(object sender, UpdateQuantificationItemEventArgs e)
{
IQuantificationSummaryOption option = e.Option as IQuantificationSummaryOption;
panel.InitGraphPane(title, option.Func.ReferenceKey, option.Func.SampleKey, true, 0.0);
IIdentifiedProteinGroup group = e.Item as IIdentifiedProteinGroup;
try
{
var pplNormal = new PointPairList();
var pplSelected = new PointPairList();
var spectra = group.GetPeptides();
var format = new O18QuantificationSummaryItemXmlFormat();
foreach (var pep in spectra)
{
if (pep.IsEnabled(true) && option.IsPeptideRatioValid(pep))
{
string ratioFile = GetRatioFile(option, pep);
if (ratioFile == null)
{
continue;
}
O18QuantificationSummaryItem item = new O18QuantificationSummaryItemXmlFormat().ReadFromFile(ratioFile);
item.CalculateIndividualAbundance();
PointPairList ppl;
if (pep.Selected)
{
ppl = pplSelected;
}
else
{
ppl = pplNormal;
}
foreach (var envelope in item.ObservedEnvelopes)
{
if (!envelope.Enabled)
{
continue;
}
double refIntensity = envelope.SampleAbundance.O16;
double sampleIntensity = envelope.SampleAbundance.O18;
if (refIntensity == 0.0 || sampleIntensity == 0.0)
{
continue;
}
ppl.Add(refIntensity, sampleIntensity);
ppl[ppl.Count - 1].Tag = pep;
Debug.Assert(ppl[ppl.Count - 1].Tag == pep);
}
}
}
this.panel.ClearData();
this.panel.AddPoints(pplSelected, SelectedColor);
this.panel.AddPoints(pplNormal, NormalColor);
var pplTotal = new PointPairList();
pplTotal.AddRange(pplSelected);
pplTotal.AddRange(pplNormal);
if (pplTotal.Count > 0)
{
var maxValue = (from p in pplTotal
select Math.Max(p.X, p.Y)).Max() * 1.1;
this.panel.XAxis.Scale.Max = maxValue;
this.panel.YAxis.Scale.Max = maxValue;
var ratio = option.GetProteinRatio(group[0]);
PointPairList line = pplTotal.GetRegressionLine(ratio);
var lineItem = this.panel.AddCurve(option.GetProteinRatioDescription(group[0]), line, RegressionLineColor, SymbolType.None);
lineItem.Label.FontSpec = new FontSpec()
{
Size = 15, Border = new Border()
{
IsVisible = false
}
};
}
}
finally
{
ZedGraphicExtension.UpdateGraph(this.zgcGraph);
}
}
public void SetUp()
{
group = new IdentifiedProteinGroup();
group.Add(new IdentifiedProtein("SHORT") { Sequence = shortSeq });
group.Add(new IdentifiedProtein("LONG") { Sequence = longSeq });
}
private WaitingEntry DoCalculate(IIdentifiedProteinGroup proteinGroup, Func <IIdentifiedSpectrum, bool> validFunc, bool runRImmediately)
{
List <IIdentifiedSpectrum> spectra = (from s in proteinGroup[0].GetSpectra()
where validFunc(s) && s.IsEnabled(true) && HasPeptideRatio(s)
select s).ToList();
if (spectra.Count == 1)
{
var r = CalculatePeptideRatio(spectra[0]);
foreach (var protein in proteinGroup)
{
protein.SetEnabled(true);
protein.Annotations[O18QuantificationConstants.O18_RATIO] = new LinearRegressionRatioResult(r, 0.0)
{
PointCount = 1, FCalculatedValue = 0, FProbability = 1
};
protein.Annotations[this.intensityFunc.ReferenceKey] = spectra[0].Annotations[this.intensityFunc.ReferenceKey];
protein.Annotations[this.intensityFunc.SampleKey] = spectra[0].Annotations[this.intensityFunc.SampleKey];
}
return(null);
}
else if (spectra.Count > 1)
{
var intensities = this.intensityFunc.ConvertToArray(spectra);
double maxSam = intensities[0].Max();
double maxRef = intensities[1].Max();
LinearRegressionRatioResult ratioResult;
if (maxSam == 0.0)
{
ratioResult = new LinearRegressionRatioResult(20, 0.0)
{
PointCount = intensities.Count(), FCalculatedValue = 0, FProbability = 0
};
maxSam = maxRef / ratioResult.Ratio;
}
else
{
if (maxRef == 0.0)
{
ratioResult = new LinearRegressionRatioResult(0.05, 0.0)
{
PointCount = intensities.Count(), FCalculatedValue = 0, FProbability = 0
};
}
else
{
var dd = this.SummaryFileDirectory + "/" + this.DetailDirectory + "/";
var filename = (dd + proteinGroup[0].Name.Replace("|", "_") + ".csv").Replace("\\", "/");
PrepareIntensityFile(spectra, filename);
if (!runRImmediately)
{
return(new WaitingEntry()
{
Group = proteinGroup,
IntensityFile = filename,
MaxReference = maxRef,
MaxSample = maxSam
});
}
var linearfile = filename + ".linear";
var rfile = filename + ".r";
using (StreamWriter sw = new StreamWriter(rfile))
{
sw.WriteLine(string.Format(
@"require(MASS)
data<-read.csv(""{0}"")
yxPCA<-PcaHubert(~0+SamIntensity+RefIntensity, data=data)
r<-yxPCA@loadings[1,1]/yxPCA@loadings[2,1]
df<-data.frame(Ratio=r)
colnames(df)<-c(""Ratio"")
write.csv(df,""{1}"")
", filename, linearfile));
}
new RProcessor(rExecute, rfile, linearfile).Process();
ratioResult = new LinearRegressionRatioResult();
var parts = File.ReadAllLines(linearfile).Skip(1).First().Split(',');
ratioResult.Ratio = double.Parse(parts[1]);
ratioResult.RSquare = 0;
ratioResult.FCalculatedValue = 0;
ratioResult.FProbability = 0;
}
maxRef = maxSam * ratioResult.Ratio;
}
foreach (IIdentifiedProtein protein in proteinGroup)
{
protein.SetEnabled(true);
protein.Annotations[O18QuantificationConstants.O18_RATIO] = ratioResult;
protein.Annotations[this.intensityFunc.ReferenceKey] = maxRef;
protein.Annotations[this.intensityFunc.SampleKey] = maxSam;
}
}
else
{
foreach (IIdentifiedProtein protein in proteinGroup)
{
protein.SetEnabled(false);
protein.Annotations.Remove(O18QuantificationConstants.O18_RATIO);
protein.Annotations.Remove(this.intensityFunc.ReferenceKey);
protein.Annotations.Remove(this.intensityFunc.SampleKey);
}
}
return(null);
}
public bool Accept(IIdentifiedProteinGroup t)
{
return(acceptFunc(t));
}
