public override int GetDistance(string refStructure, string modelStructure)
{
if (!pdbs.molDic.ContainsKey(refStructure) || !pdbs.molDic.ContainsKey(modelStructure))
{
return(errorValue);
}
if (pdbPos == null)
{
posMOL locPosMol = Optimization.PrepareData(pdbs.molDic[refStructure], pdbs.molDic[modelStructure]);
return((int)(Optimization.Rmsd(locPosMol.posmol1, locPosMol.posmol2, false) * 100));
}
else
{
return((int)(Optimization.Rmsd(pdbPos[hashIndex[refStructure]], pdbPos[hashIndex[modelStructure]], false) * 100));
}
}
private returnV GetStructAfterRotation(string refStructure, string modelStructure)
{
float[,] transMatrix = null;
float [] cent1 = new float [3];
float [] cent2 = new float [3];
if (!pdbs.molDic.ContainsKey(refStructure) || !pdbs.molDic.ContainsKey(modelStructure))
{
return(null);
}
posMOL locPosMol = Optimization.PrepareData(pdbs.molDic[refStructure], pdbs.molDic[modelStructure], true);
//opt.Rmsd(locPosMol.posmol1, locPosMol.posmol2, cent1, cent2, true);
/* float [,]mm=new float [3,3];
*
* mm[0, 0] = 0; mm[0, 1] = 0; mm[0, 2] = 1;
* mm[1, 0] = 1; mm[1, 1] = 0; mm[1, 2] = 0;
* mm[2, 0] = 0; mm[2, 1] = 1; mm[2, 2] = 0;
*
* float [,]test=Optimization.MultMatrixTrans(locPosMol.posmol1, mm);*/
transMatrix = Optimization.TransMatrix(locPosMol.posmol2, locPosMol.posmol1);
//transMatrix = opt.TransMatrix(locPosMol.posmol1, test);
if (transMatrix == null)
{
return(null);
}
// float[,] akk = Optimization.MultMatrixTrans(test, transMatrix);
transMatrix = Optimization.MultMatrixTrans(locPosMol.posmol2, transMatrix);
returnV r = new returnV();
r.x = transMatrix;
r.y = locPosMol.atoms;
return(r);
//return Optimization.MultMatrixTrans(test, transMatrix);
//return akk;
//return opt.posMolRot;
//return opt.TransMatrix(opt.posMol1, opt.posMol2);
}
public override int GetDistance(string refStructure, string modelStructure)
{
KeyValuePair <List <int>, float[, ]> bestpair = default(KeyValuePair <List <int>, float[, ]>);
if (!pdbs.molDic.ContainsKey(refStructure) || !pdbs.molDic.ContainsKey(modelStructure))
{
return(errorValue);
}
posMOL locPosMol = Optimization.PrepareData(pdbs.molDic[refStructure], pdbs.molDic[modelStructure]);
foreach (var item in segments)
{
if (locPosMol.posmol1.GetLength(0) < item)
{
continue;
}
KeyValuePair <List <int>, float[, ]> seg = FindLongestSegment(item, Threshold, locPosMol.posmol1, locPosMol.posmol2);
if (seg.Key != null && (bestpair.Equals(default(KeyValuePair <List <int>, float[, ]>)) || bestpair.Key.Count < seg.Key.Count))
{
bestpair = seg;
}
}
if (!bestpair.Equals(default(KeyValuePair <List <int>, float[, ]>)))
{
if (bestpair.Key == null)
{
return(0);
}
else
{
return(bestpair.Key.Count * 100 / pdbs.molDic[refStructure].molLength);
}
}
return(0);
}
public override int GetDistance(string refStructure, string modelStructure)
{
int seedL = 4;
//float maxDist = 3.5f;
float maxDist = 5.0f;
if (!pdbs.molDic.ContainsKey(refStructure) || !pdbs.molDic.ContainsKey(modelStructure))
{
return(errorValue);
}
posMOL locPosMol = Optimization.PrepareData(pdbs.molDic[refStructure], pdbs.molDic[modelStructure]);
KeyValuePair <List <int>, float[, ]> seg = FindLongestSegment(seedL, maxDist, locPosMol.posmol1, locPosMol.posmol2);
if (seg.Key == null)
{
return(0);
}
float sum = 0;
float mDist = maxDist * maxDist;
float rmsd = 0;
foreach (var item in seg.Key)
{
float dist = 0;
dist = calcDist(locPosMol.posmol1, seg.Value, item);
rmsd += dist;
dist *= dist;
sum += 100 / (1 + dist / mDist);
}
rmsd /= seg.Key.Count;
return(100 - (int)((sum / pdbs.molDic[refStructure].molLength)));//locPosMol.posmol1.GetLength(0)));
}