site_analysis.spherical_site_collection¶
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class
SphericalSiteCollection
(sites: Sequence[site_analysis.site.Site])[source]¶ Bases:
site_analysis.site_collection.SiteCollection
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analyse_structure
(atoms: List[site_analysis.atom.Atom], structure: pymatgen.core.structure.Structure) → None[source]¶ Perform a site analysis for a set of atoms on a specific structure.
This method should be implemented in the derived subclass.
Parameters: - atoms (list(Atom)) – List of Atom objects to be assigned to sites.
- struture (pymatgen.Structure) – Pymatgen Structure object used to specificy the atomic coordinates.
Returns: None
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assign_site_occupations
(atoms: List[site_analysis.atom.Atom], structure: pymatgen.core.structure.Structure) → None[source]¶ Assigns atoms to sites for a specific structure.
This method should be implemented in the derived subclass
Parameters: - atoms (list(Atom)) – List of Atom objects to be assigned to sites.
- struture (pymatgen.Structure) – Pymatgen Structure object used to specificy the atomic coordinates.
Returns: None
Notes
The atom coordinates should already be consistent with the coordinates in structure. Recommended usage is via the
analyse_structure()
method.
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