3.5.1. horton.io.cif – Crystalographic Information File format¶
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horton.io.cif.dump_cif(filename, data)¶ Write a CIF file
Arguments:
- filename
- The name of the new CIF file.
- data
- An IOData instance. Must contain:
cell,coordinates,numbers. May containtitle.
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horton.io.cif.iter_equiv_pos_terms(comp)¶ Iterate over the terms in a component from the equiv_pos_as_xyz table
Arguments:
- comp
- A string with one or more terms, e.g. ‘x’, ‘-y’, ‘y+1/2’, ...
Yields: 2-tuples of the form (sign, sybol). For example, the input ‘y-1/2’ will yield to 2-tuples: (+1, ‘y’), (-1, ‘1/2’)
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horton.io.cif.equiv_pos_to_generator(s)¶ Convert a equiv_pos_as_xyz string to a generator matrix
Arguments:
- s
- A single line from the equiv_pos_as_xyz table
Returns: a (3,4) array where the first three columns contain the rotation matrix and the last column is the translation vector.
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horton.io.cif.load_cif(filename, lf)¶ Load a CIF file
Arguments:
- filename
- The name of an existing CIF file
- lf
- An instance of the LinalgFactory class. (Ignored here)
Returns a dictionary with:
title,coordinates,numbers,symmetry,links,cell.