esta.general.superpose3D_se
¶
This module contains the definition of the Superpose3D() function used for registering two point clouds of known correspondence. (It is documented below.)
Note: The original version of this code contained for-loops. Newer versions of this code use numpy expressions to avoid for-loops, however the original code remains in quoted comments because some users find it easier to read.
Superpose3D(aaXf_orig, aaXm_orig, aWeights=None, allow_rescale=False, report_quaternion=False)
¶
Superpose3D() takes two lists of xyz coordinates, (of the same length)
and attempts to superimpose them using rotations, translations, and
(optionally) rescale operations in order to minimize the
root-mean-squared-distance (RMSD) between them.
These operations should be applied to the "aaXm_orig" argument.
This function returns a tuple containing:
(RMSD, optimal_translation, optimal_rotation, and optimal_scale_factor)
More detailed documentation can be found in the repository's README.md file.
This function implements a more general variant of the method
described in this paper R. Diamond, (1988) Acta Cryst. A44, pp. 211-216
"A note on the rotational superposition problem"
https://doi.org/10.1107/S0108767387010535
This version has been augmented slightly. The version in the original
paper only considers rotation and translation and does not allow the
coordinates of either object to be rescaled (multiplication by a scalar).