public static void Align(IList <Vector> C1
, ref List <Vector> C2
, HPack <List <Vector> > optMoveC2 = null
, HPack <Trans3> outTrans = null
, HPack <double> optRmsd = null
)
{
Trans3 trans = GetTrans(C1, C2);
Vector[] nC2 = trans.GetTransformed(C2).ToArray();
if (optMoveC2 != null)
{
optMoveC2.value = new List <Vector>(nC2.Length);
for (int i = 0; i < nC2.Length; i++)
{
optMoveC2.value[i] = nC2[i] - C2[i];
}
}
if (optRmsd != null)
{
optRmsd.value = 0;
for (int i = 0; i < nC2.Length; i++)
{
optRmsd.value += (nC2[i] - C1[i]).Dist2;
}
optRmsd.value /= nC2.Length;
}
C2 = new List <Vector>(nC2);
if (outTrans != null)
{
outTrans.value = trans.Clone();
}
}
public static void Align(IList <Vector> C1
, ref List <Vector> C2
, IList <double> weight
, HPack <Trans3> outTrans = null
)
{
Trans3 trans = GetTrans(C1, C2, weight);
Vector[] nC2 = trans.GetTransformed(C2).ToArray();
C2 = new List <Vector>(nC2);
if (outTrans != null)
{
outTrans.value = trans.Clone();
}
}