_calculate(self,
id_from=None,
id_to=None,
coord_from=None,
coord_to=None,
centroid=None)
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Calculate the rotational and translational displacements using the
given coordinate sets.
This uses the Kabsch algorithm.
- Parameters:
id_from (str) - The ID string of the starting structure.
id_to (str) - The ID string of the ending structure.
coord_from (numpy rank-2, Nx3 array) - The list of atomic coordinates for the starting structure.
coord_to (numpy rank-2, Nx3 array) - The list of atomic coordinates for the ending structure.
centroid (list of float or numpy rank-1, 3D array) - An alternative position of the centroid, used for studying
pivoted systems.
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