centre(pos=None,
atom_id=None,
pipe=None,
verbosity=1,
fix=True,
ave_pos=False,
force=False)
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Specify the atom in the loaded structure corresponding to the
paramagnetic centre.
- Parameters:
pos (list of float) - The atomic position. If set, the atom_id string will be ignored.atom_id (str) - The atom identification string.pipe (None or str) - An alternative data pipe to extract the paramagnetic centre from.verbosity (int) - The amount of information to print out. The bigger the number,
the more information.fix (bool) - A flag which if False causes the paramagnetic centre to be
optimised during minimisation.ave_pos (bool) - A flag which if True causes the atomic positions from multiple
models to be averaged.force (bool) - A flag which if True will cause the current paramagnetic centre
to be overwritten.
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