private int GetDistance(string refStructure, string modelStructure, float [] cent1, float [] cent2)
{
if (!pdbs.molDic.ContainsKey(refStructure) || !pdbs.molDic.ContainsKey(modelStructure))
{
return(int.MaxValue);
}
posMOL locPosMol = opt.PrepareData(pdbs.molDic[refStructure], pdbs.molDic[modelStructure]);
return((int)(opt.Rmsd(locPosMol.posmol1, locPosMol.posmol2, cent1, cent2, false) * 100));
}
private int ThreadingGetDistance(string refStructure, string modelStructure, float[] cent1, float[] cent2, int threadNum)
{
if (!pdbs.molDic.ContainsKey(refStructure) || !pdbs.molDic.ContainsKey(modelStructure))
{
return(int.MaxValue);
}
if (pdbPos == null)
{
posMOL locPosMol = optList[threadNum].PrepareData(pdbs.molDic[refStructure], pdbs.molDic[modelStructure]);
return((int)(optList[threadNum].Rmsd(locPosMol.posmol1, locPosMol.posmol2, cent1, cent2, false) * 100));
}
else
{
return((int)(optList[threadNum].Rmsd(pdbPos[hashIndex[refStructure]], pdbPos[hashIndex[modelStructure]], null, null, false) * 100));
}
}
private float [,] GetStructAfterRotation(string refStructure, string modelStructure)
{
float[,] transMatrix = null;
if (!pdbs.molDic.ContainsKey(refStructure) || !pdbs.molDic.ContainsKey(modelStructure))
{
return(null);
}
posMOL locPosMol = opt.PrepareData(pdbs.molDic[refStructure], pdbs.molDic[modelStructure]);
transMatrix = opt.TransMatrix(locPosMol.posmol2, locPosMol.posmol1);
if (transMatrix == null)
{
return(null);
}
return(Optimization.MultMatrixTrans(locPosMol.posmol2, transMatrix));
//return opt.TransMatrix(opt.posMol1, opt.posMol2);
}
