Crystalmaker wyckoff sites generator#
Needs to find the proper generator shift_by_swap ( swap_id ) ¶ Sometimes, the initial posiition is not the proper generator magnitude – the magnitude of displacement (default: 0.1 A).Random perturbation of the site Parameters: Load the sites from a dictionary perturbate ( lattice, magnitude=0.1 ) ¶ Get_translations ( pos, axis ) ¶Ĭlassmethod load_dict ( dicts ) ¶ Return the displacement towards the reference positions Parameters: Needs to update both wp and positions Parameters: Transform the wp to another equivalent set. True if all distances are greater than the allowed tolerances.įalse if any distance is smaller than the allowed toleranceĮquivalent_set ( tran, indices ) ¶ value True reduces the calculation cost ( Default) –.same_group – whether or not the two WS’s are in the same structure.ws2 – a different Wyckoff_site object (will always return False if.Given two Wyckoff sites, checks the inter-atomic distances between them. search – to search for the optimum position for special wyckoff siteĬheck_with_ws2 ( ws2, lattice, tm, same_group=True ) ¶.specie – an Element, element name or symbol, or atomic number of the atom.coordinate – a fractional 3-vector for the generating atom’s coordinate.atom_site ( wp=None, coordinate=None, specie=1, search=False ) ¶Ĭlass for storing atomic Wyckoff positions with a single coordinate. Module for handling Wyckoff sites for both atom and molecule class pyxtal.wyckoff_site.
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