public static float Rmsd(float[,] mol1, float[,] mol2, bool flag)
{
float rmsd;
MultRes res = Optimization.TransMultMatrix(mol1, mol2);
Qcp qcp = new Qcp(res.mult, res.val, mol1.GetLength(0));
rmsd = (float)qcp.CalcRmsd();
if (flag)
{
qcp.CalcRotMatrix();
float[,] rot = new float[3, 3];
/*for (int i = 0; i < 3; i++)
* for (int j = 0; j < 3; j++)
* rot[i, j] = (float)qcp.rot[i, j];*/
rot[0, 0] = (float)qcp.rot00; rot[0, 1] = (float)qcp.rot01; rot[0, 2] = (float)qcp.rot02;
rot[1, 0] = (float)qcp.rot10; rot[1, 1] = (float)qcp.rot11; rot[1, 2] = (float)qcp.rot12;
rot[2, 0] = (float)qcp.rot20; rot[2, 1] = (float)qcp.rot21; rot[2, 2] = (float)qcp.rot22;
float [,] posMolRot = Optimization.MultMatrixTrans(mol2, rot);
// posMolRot = TransMultMatrix(rot,mol2);
}
return(rmsd);
//return MultMatrixTrans(tmp, U);
}
public static float [,] TransMatrix(float [,] mol1, float [,] mol2)
{
MultRes res = Optimization.TransMultMatrix(mol1, mol2);
Qcp qcp = new Qcp(res.mult, res.val, mol1.GetLength(0));
if (!qcp.CalcRotMatrix())
{
return(null);
}
float[,] rot = new float[3, 3];
rot[0, 0] = (float)qcp.rot00; rot[0, 1] = (float)qcp.rot01; rot[0, 2] = (float)qcp.rot02;
rot[1, 0] = (float)qcp.rot10; rot[1, 1] = (float)qcp.rot11; rot[1, 2] = (float)qcp.rot12;
rot[2, 0] = (float)qcp.rot20; rot[2, 1] = (float)qcp.rot21; rot[2, 2] = (float)qcp.rot22;
/*for (int i = 0; i < 3; i++)
* for (int j = 0; j < 3; j++)
* rot[i,j] = (float)qcp.rot[i,j];*/
return(rot);
}
public static float [,] TransMatrix(float [,] mol1, float [,] mol2)
{
MultRes res = Optimization.TransMultMatrix(mol1, mol2);
Qcp qcp = new Qcp(res.mult, res.val, mol1.GetLength(0));
if (!qcp.CalcRotMatrix())
return null;
float[,] rot = new float[3, 3];
for (int i = 0; i < 3; i++)
for (int j = 0; j < 3; j++)
rot[i,j] = (float)qcp.rot[i,j];
return rot;
}
public static float Rmsd(float[,] mol1, float[,] mol2, bool flag)
{
float rmsd;
MultRes res = Optimization.TransMultMatrix(mol1, mol2);
Qcp qcp = new Qcp(res.mult, res.val, mol1.GetLength(0));
rmsd = (float)qcp.CalcRmsd();
if (flag)
{
qcp.CalcRotMatrix();
// float[,] rot = new float[3, 3];
/*for (int i = 0; i < 3; i++)
for (int j = 0; j < 3; j++)
rot[i, j] = (float)qcp.rot[i, j];*/
float [,]posMolRot = Optimization.MultMatrixTrans(mol2, qcp.rot);
// posMolRot = TransMultMatrix(rot,mol2);
}
return rmsd;
//return MultMatrixTrans(tmp, U);
}
