geomm.theobald_qcp module

geomm.theobald_qcp.theobald_qcp(ref_coords, coords, idxs=None, weights=None)

Wrapper around the pyqcprot implementation of the Theobald-QCP method for the calculation of RMSD and the RMSD minimizing rotation matrix. This function just gives a more pythonic API to the function

Parameters

• ref_coords (arraylike) – The refence coordinates that will be aligned to.

• coords (arraylike) – The coordinates that will be rotated to match ref_coords.

• idxs (arraylike of int) – Indices of the atoms that you want to align. Rotation will be applied to all coordinates.

• weights (arraylike, optional) –

  If your coordinates are weighted (e.g. mass) this is an

  array of those weights

  (Default = None)

Returns

• rmsd (float) – The rmsd of the two sets of coordinates.

• rotation_matrix (arraylike) – The rotation matrix that minimizes the RMSD.