compute_alignment_transform

compute_alignment_transform(coord_reference: ndarray, coord_template: ndarray, weights: ndarray) → Tuple[ndarray, ndarray]

Compute the roto-translational transform (with weights!) that aligns coord_template to coord_reference.

Parameters:

• coord_reference ((N, 3) array) – Reference coordinates (anchor atoms from input residue).

• coord_template ((N, 3) array) – Template coordinates to be aligned (anchor atoms from template residue).

• weights (List[float]) – Weights for centroid and rotation calculation.

Return M_rotation:

Rotation matrix.

Return type:

(3, 3) ndarray

Return v_translation:

Translation vector.

Return type:

(3, ) ndarray