public bool CoElutedByScanNum(LcMsFeature other, int tolScan = 0)
{
if (tolScan == 0)
{
tolScan++;
}
if (MinScanNum - tolScan < other.MinScanNum && other.MinScanNum < MaxScanNum + tolScan)
{
return(true);
}
if (MinScanNum - tolScan < other.MaxScanNum && other.MaxScanNum < MaxScanNum + tolScan)
{
return(true);
}
if (other.MinScanNum - tolScan < MinScanNum && MinScanNum < other.MaxScanNum + tolScan)
{
return(true);
}
if (other.MinScanNum - tolScan < MaxScanNum && MaxScanNum < other.MaxScanNum + tolScan)
{
return(true);
}
return(false);
}
/*
* public static List<LcMsFeature> LoadProMexResult(string featureFilePath)
* {
* return LoadProMexResult(0, featureFilePath);
* }
*/
public static List <LcMsFeature> LoadProMexResult(int dataId, string featureFilePath, LcMsRun run, double minMass = 2000, double maxMass = 50000)
{
var featureList = new List <LcMsFeature>();
var tsvReader = new TsvFileParser(featureFilePath);
//var run = (rawFilePath == null || !File.Exists(rawFilePath)) ? null : PbfLcMsRun.GetLcMsRun(rawFilePath);
var featureIds = tsvReader.GetData("FeatureID");
var minScans = tsvReader.GetData("MinScan");
var maxScans = tsvReader.GetData("MaxScan");
var abu = tsvReader.GetData("Abundance");
var minCharges = tsvReader.GetData("MinCharge");
var maxCharges = tsvReader.GetData("MaxCharge");
var monoMass = tsvReader.GetData("MonoMass");
var minElutionTime = tsvReader.GetData("MinElutionTime");
var maxElutionTime = tsvReader.GetData("MaxElutionTime");
var repCharges = tsvReader.GetData("RepCharge");
var repScans = tsvReader.GetData("RepScan");
var repMzs = tsvReader.GetData("RepMz");
var scores = tsvReader.GetData("LikelihoodRatio");
for (var i = 0; i < tsvReader.NumData; i++)
{
var abundance = double.Parse(abu[i]);
var repMass = double.Parse(monoMass[i]);
if (repMass < minMass || repMass > maxMass)
{
continue;
}
var minCharge = int.Parse(minCharges[i]);
var maxCharge = int.Parse(maxCharges[i]);
var minScan = int.Parse(minScans[i]);
var maxScan = int.Parse(maxScans[i]);
var fid = int.Parse(featureIds[i]);
var repCharge = (repCharges != null) ? int.Parse(repCharges[i]) : (int)Math.Round(0.5 * (minCharge + maxCharge));
var repMz = (repMzs != null) ? double.Parse(repMzs[i]) : (repMass / repCharge) + Constants.Proton;
var repScanNum = (repScans != null) ? int.Parse(repScans[i]) : minScan;
var score = (scores != null) ? double.Parse(scores[i]) : 0;
var minEt = double.Parse(minElutionTime[i]);
var maxEt = double.Parse(maxElutionTime[i]);
var minNet = minEt / run.GetElutionTime(run.MaxLcScan);
var maxNet = maxEt / run.GetElutionTime(run.MaxLcScan);
var feature = new LcMsFeature(repMass, repCharge, repMz, repScanNum, abundance, minCharge, maxCharge, minScan, maxScan, minEt, maxEt, minNet, maxNet)
{
FeatureId = fid,
DataSetId = dataId,
Score = score,
};
featureList.Add(feature);
}
return(featureList);
}
private double NetDiff(LcMsFeature f1, LcMsFeature f2)
{
var n1 = Math.Abs(f1.Net - f2.Net);
return(n1);
//var n2 = Math.Abs(f1.MinNet - f2.MinNet);
//var n3 = Math.Abs(f1.MaxNet - f2.MaxNet);
//return Math.Min(Math.Min(n1, n2), n3);
}
public double CoElutionNetLength(LcMsFeature other)
{
if (other.MaxNet >= MinNet && other.MaxNet <= MaxNet)
{
return(other.MaxNet - Math.Max(MinNet, other.MinNet));
}
if (MaxNet >= other.MinNet && MaxNet <= other.MaxNet)
{
return(MaxNet - Math.Max(other.MinNet, MinNet));
}
return(0d);
}
public double CoElutionLength(LcMsFeature other)
{
if (other.MaxScanNum >= MinScanNum && other.MaxScanNum <= MaxScanNum)
{
return(other.MaxElutionTime - Math.Max(MinElutionTime, other.MinElutionTime));
}
if (MaxScanNum >= other.MinScanNum && MaxScanNum <= other.MaxScanNum)
{
return(MaxElutionTime - Math.Max(other.MinElutionTime, MinElutionTime));
}
return(0d);
}
private List <LcMsFeature[]> GroupFeatures(List <LcMsFeature> features)
{
var adjList = new List <int> [features.Count];
for (var i = 0; i < features.Count; i++)
{
adjList[i] = new List <int>();
}
for (var i = 0; i < features.Count; i++)
{
var fi = features[i];
for (var j = i + 1; j < features.Count; j++)
{
var fj = features[j];
if (fj.Mass - fi.Mass > 1.5)
{
break;
}
if (_featureCompare.SameCluster(fi, fj))
{
adjList[i].Add(j);
adjList[j].Add(i);
}
}
}
var ret = new List <LcMsFeature[]>();
var components = GetConnectedComponents(adjList);
for (var i = 0; i < components.Count; i++)
{
var component = new HashSet <int>(components[i]);
while (component.Count > 0)
{
var featureGroup = new LcMsFeature[CountDatasets];
var featureSet = GetAlignedFeatures(ref component, adjList);
foreach (var f in featureSet)
{
featureGroup[f.DataSetId] = f;
}
ret.Add(featureGroup);
}
}
return(ret);
}
public bool CoElutedByNet(LcMsFeature other, double tolNet = 0d)
{
if (MinNet - tolNet < other.MinNet && other.MinNet < MaxNet + tolNet)
{
return(true);
}
if (MinNet - tolNet < other.MaxNet && other.MaxNet < MaxNet + tolNet)
{
return(true);
}
if (other.MinNet - tolNet < MinNet && MinNet < other.MaxNet + tolNet)
{
return(true);
}
if (other.MinNet - tolNet < MaxNet && MaxNet < other.MaxNet + tolNet)
{
return(true);
}
return(false);
}
public bool CoElutedByTime(LcMsFeature other, double tolTime = 0d)
{
if (MinElutionTime - tolTime < other.MinElutionTime && other.MinElutionTime < MaxElutionTime + tolTime)
{
return(true);
}
if (MinElutionTime - tolTime < other.MaxElutionTime && other.MaxElutionTime < MaxElutionTime + tolTime)
{
return(true);
}
if (other.MinElutionTime - tolTime < MinElutionTime && MinElutionTime < other.MaxElutionTime + tolTime)
{
return(true);
}
if (other.MinElutionTime - tolTime < MaxElutionTime && MaxElutionTime < other.MaxElutionTime + tolTime)
{
return(true);
}
return(false);
}
public static string GetString(LcMsFeature feature)
{
// should be called after calling UpdateScore & UpdateAbundance
var sb = new StringBuilder(string.Format("{0}\t{1}\t{2}\t{3}\t{4:0.0000}\t{5}\t{6}\t{7:0.0000}\t{8:0.00}",
feature.MinScanNum, feature.MaxScanNum,
feature.MinCharge, feature.MaxCharge,
feature.RepresentativeMass,
feature.RepresentativeScanNum,
feature.RepresentativeCharge,
feature.RepresentativeMz,
feature.Abundance));
sb.AppendFormat("\t{0:0}", 0);
sb.AppendFormat("\t{0:0.00}", 0);
sb.AppendFormat("\t{0:0.0}", feature.MinElutionTime);
sb.AppendFormat("\t{0:0.0}", feature.MaxElutionTime);
sb.AppendFormat("\t{0:0.0}", feature.ElutionLength);
sb.Append("\t");
sb.Append("");
sb.Append(string.Format("\t{0:0.0}", feature.Score));
return sb.ToString();
}
public ProteinSpectrumMatch FindByFeature(LcMsFeature feature, Tolerance tolerance)
{
return(FindByFeature(feature.Mass, feature.MinScanNum, feature.MaxScanNum, tolerance));
}
public ProteinSpectrumMatch FindByFeature(LcMsFeature feature, Tolerance tolerance)
{
return FindByFeature(feature.Mass, feature.MinScanNum, feature.MaxScanNum, tolerance);
}
public double CoElutionLength(LcMsFeature other)
{
if (other.MaxScanNum >= MinScanNum && other.MaxScanNum <= MaxScanNum)
{
return (other.MaxElutionTime - Math.Max(MinElutionTime, other.MinElutionTime));
}
if (MaxScanNum >= other.MinScanNum && MaxScanNum <= other.MaxScanNum)
{
return (MaxElutionTime - Math.Max(other.MinElutionTime, MinElutionTime));
}
return 0d;
}
public bool CoElutedByScanNum(LcMsFeature other, int tolScan = 0)
{
if (tolScan == 0) tolScan++;
if (MinScanNum - tolScan < other.MinScanNum && other.MinScanNum < MaxScanNum + tolScan) return true;
if (MinScanNum - tolScan < other.MaxScanNum && other.MaxScanNum < MaxScanNum + tolScan) return true;
if (other.MinScanNum - tolScan < MinScanNum && MinScanNum < other.MaxScanNum + tolScan) return true;
if (other.MinScanNum - tolScan < MaxScanNum && MaxScanNum < other.MaxScanNum + tolScan) return true;
return false;
}
public bool CoElutedByNet(LcMsFeature other, double tolNet = 0d)
{
if (MinNet - tolNet < other.MinNet && other.MinNet < MaxNet + tolNet) return true;
if (MinNet - tolNet < other.MaxNet && other.MaxNet < MaxNet + tolNet) return true;
if (other.MinNet - tolNet < MinNet && MinNet < other.MaxNet + tolNet) return true;
if (other.MinNet - tolNet < MaxNet && MaxNet < other.MaxNet + tolNet) return true;
return false;
}
public bool CoElutedByTime(LcMsFeature other, double tolTime = 0d)
{
if (MinElutionTime - tolTime < other.MinElutionTime && other.MinElutionTime < MaxElutionTime + tolTime) return true;
if (MinElutionTime - tolTime < other.MaxElutionTime && other.MaxElutionTime < MaxElutionTime + tolTime) return true;
if (other.MinElutionTime - tolTime < MinElutionTime && MinElutionTime < other.MaxElutionTime + tolTime) return true;
if (other.MinElutionTime - tolTime < MaxElutionTime && MaxElutionTime < other.MaxElutionTime + tolTime) return true;
return false;
}
public double CoElutionNetLength(LcMsFeature other)
{
if (other.MaxNet >= MinNet && other.MaxNet<= MaxNet)
{
return (other.MaxNet - Math.Max(MinNet, other.MinNet));
}
if (MaxNet >= other.MinNet && MaxNet <= other.MaxNet)
{
return (MaxNet - Math.Max(other.MinNet, MinNet));
}
return 0d;
}