Package pipe_control :: Module paramag
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Module paramag

source code

Module for the manipulation of paramagnetic data.

Functions [hide private]
 
centre(pos=None, atom_id=None, pipe=None, verbosity=1, fix=True, ave_pos=False, force=False)
Specify the atom in the loaded structure corresponding to the paramagnetic centre.
source code
Variables [hide private]
  __package__ = 'pipe_control'

Imports: array, float64, zeros, RelaxError, pipes, check_pipe, spin_loop


Function Details [hide private]

centre(pos=None, atom_id=None, pipe=None, verbosity=1, fix=True, ave_pos=False, force=False)

source code 

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.