align(other, indices=None, ignore_hydrogens=False)¶
Align two Cartesians.
Minimize the RMSD (root mean squared deviation) between
other. Returns a tuple of copies of
otherwhere both are centered around their centroid and
otheris rotated unto
self. The rotation minimises the distances between the atom pairs of same label. Uses the Kabsch algorithm implemented within
indices is None, then
len(self) == len(other)must be true and the elements in each index have to be the same.
- other (Cartesian) –
- indices (sequence) –
It is possible to specify a subset of indices that is used for the determination of the best rotation matrix:
[[i1, i2,...], [j1, j2,...]]
indicesis given in this form, the rotation matrix minimises the distance between
j2and so on.
- ignore_hydrogens (bool) –
Returns: Return type: