private StatClust Calc(ClusterOutput outp,bool flag)
{
List <string> five=new List<string>();
List<string> listFiles = new List<string>();
//if (outp == null || outp.clusters == null)
// return null;
if(outp==null || outp.dirName==null)
return null;
string []aux=outp.dirName.Split(Path.DirectorySeparatorChar);
string native=aux[aux.Length-1]+".pdb";
string dirM = "";
for (int i = 0; i < aux.Length - 1; i++)
dirM += aux[i] + Path.DirectorySeparatorChar;
native = dirM + native;
if(!File.Exists(native))
return null;
five.Add(native);
// jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS_SA9internal.profiles");
// jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS3_SA9_jury_internal.profiles");
//jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS8_SA3_jury_internal.profiles");
jury1D jury;
// jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS_Contact_jury_internal.profiles");
if(outp.clusters!=null)
{
outp.clusters.Sort((a,b)=>b.Count.CompareTo(a.Count));
int end = outp.clusters.Count;
if (outp.clusters.Count > 5)
end = 5;
for (int i = 0; i < end; i++)
{
listFiles.Clear();
foreach (var item in outp.clusters[i])
{
listFiles.Add(outp.dirName + Path.DirectorySeparatorChar+item);
}
//
//
//Sift sift = new Sift(listFiles);
//ClusterOutput oo = sift.Shape();
if (flag)
{
DistanceMeasure distRmsd = new Rmsd(listFiles, "", false, uQlustCore.PDB.PDBMODE.ONLY_CA);
distRmsd.InitMeasure();
string strName = distRmsd.GetReferenceStructure(outp.clusters[i]);
five.Add(outp.dirName + Path.DirectorySeparatorChar + strName);
}
else
{
jury = new jury1D();
jury.PrepareJury(listFiles, "", "Z:\\dcd\\SS3_SA9_jury_internal.profiles");
ClusterOutput oo = jury.JuryOptWeights(outp.clusters[i]);
if (oo == null)
continue;
five.Add(outp.dirName + Path.DirectorySeparatorChar + oo.juryLike[0].Key);
}
//five.Add(outp.dirName + Path.DirectorySeparatorChar + outp.clusters[i][0]);
}
}
if (outp.hNode != null)
{
int end;
List<List<string>> cli=outp.hNode.GetClusters(10);
cli.Sort((a, b) => b.Count.CompareTo(a.Count));
outp.clusters = new List<List<string>>();
end = cli.Count;
if (cli.Count > 5)
end = 5;
for (int i = 0; i < end; i++)
{
// listFiles.Clear();
//foreach (var item in cli[i])
//{
//listFiles.Add(
//}
listFiles.Clear();
foreach (var item in cli[i])
{
listFiles.Add(outp.dirName + Path.DirectorySeparatorChar + item);
}
jury = new jury1D();
jury.PrepareJury(listFiles, "", "C:\\data\\dcd\\SS8_SA3_jury_internal.profiles");
outp.clusters.Add(cli[0]); //jury
ClusterOutput oo = jury.JuryOptWeights(cli[i]);
if (oo == null)
continue;
five.Add(outp.dirName + Path.DirectorySeparatorChar + cli[i][0]);
//five.Add(outp.dirName + Path.DirectorySeparatorChar + strName);
}
}
if (outp.juryLike != null)
{
int end = outp.juryLike.Count;
if (outp.juryLike.Count > 5)
end = 5;
for (int i = 0; i < end; i++)
five.Add(outp.dirName + Path.DirectorySeparatorChar + outp.juryLike[i].Key);
}
// DistanceMeasure dist;
// dist = new Rmsd(five, "", false, PDB.PDBMODE.ONLY_CA);
// dist = new MaxSub(five, "", false);
Dictionary<string, double> cc = ReadScore(aux[aux.Length - 1]);
if (cc == null)
return null ;
StatClust stCLust = new StatClust();
string[] tt1 = native.Split(Path.DirectorySeparatorChar);
stCLust.native = tt1[tt1.Length - 1];
for (int i = 1; i < five.Count; i++)
{
string[] tt2 = five[i].Split(Path.DirectorySeparatorChar);
// double rmsd = dist.GetDistance(tt1[tt1.Length-1], tt2[tt2.Length-1]) /100.0;
double rmsd=0;
if (cc.ContainsKey(tt2[tt2.Length-1]))
rmsd = cc[tt2[tt2.Length - 1]];
if (rmsd > stCLust.rmsd)
{
if (outp.juryLike != null)
stCLust.size = outp.juryLike.Count;
else
stCLust.size = outp.clusters[i - 1].Count;
stCLust.rmsd = rmsd;
string[] dd = five[i].Split(Path.DirectorySeparatorChar);
stCLust.reference = dd[dd.Length-1];
}
}
if (stCLust.rmsd < 1000)
{
avrSum += stCLust.rmsd;
avrCount++;
}
if (outp.hNode != null)
{
outp.clusters.Clear();
outp.clusters = null;
}
return stCLust;
}
