Transformers

Transformers is a python script which can apply symmetry operations or linear maps on crystallographic parameters (coordinates, ADPs, eigenvalues and their esds). It uses the full variance/covariance matrix so the standard uncertainties is correctly calculated.

The calculation is exact, meaning that if you re-refine the structure in the transformed basis, you’ll get the same esds.

I used it to expand some structures to P1 for normal coordinate analysis with NKA. It can be very useful to transpose data between different models.

Source file

Dependencies:
numpy (http://numpy.scipy.org/)
CifFile (http://pycifrw.berlios.de/)
optparse
scipy (http://www.scipy.org/)

help (very basic)
transformers.py –help

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