Source code for pymatgen.symmetry.structure

# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

This module implements symmetry-related structure forms.

from typing import Sequence, List

import numpy as np
from pymatgen.core.structure import Structure, PeriodicSite

[docs]class SymmetrizedStructure(Structure): """ This class represents a symmetrized structure, i.e. a structure where the spacegroup and symmetry operations are defined. This class is typically not called but instead is typically obtained by calling pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure. .. attribute: equivalent_indices indices of structure grouped by equivalency """ def __init__(self, structure: Structure, spacegroup, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str]): """ Args: structure (Structure): Original structure spacegroup (SpacegroupOperations): An input SpacegroupOperations from SpacegroupAnalyzer. equivalent_positions: Equivalent positions from SpacegroupAnalyzer. wyckoff_letters: Wyckoff letters """ self.spacegroup = spacegroup u, inv = np.unique(equivalent_positions, return_inverse=True) self.site_labels = equivalent_positions super().__init__( structure.lattice, [site.species for site in structure], structure.frac_coords, site_properties=structure.site_properties) equivalent_indices = [[] for _ in range(len(u))] # type: ignore equivalent_sites = [[] for _ in range(len(u))] # type: ignore wyckoff_symbols = [[] for _ in range(len(u))] # type: ignore for i, inv in enumerate(inv): equivalent_indices[inv].append(i) equivalent_sites[inv].append(self.sites[i]) wyckoff_symbols[inv].append(wyckoff_letters[i]) self.equivalent_indices: List[int] = equivalent_indices # type: ignore self.equivalent_sites: List[PeriodicSite] = equivalent_sites # type: ignore self.wyckoff_letters = wyckoff_letters self.wyckoff_symbols = ["%d%s" % (len(w), w[0]) for w in wyckoff_symbols]
[docs] def copy(self): """ :return: Copy of structure. """ return self.__class__(self, spacegroup=self.spacegroup, equivalent_positions=self.site_labels, wyckoff_letters=self.wyckoff_letters)
[docs] def find_equivalent_sites(self, site): """ Finds all symmetrically equivalent sites for a particular site Args: site (PeriodicSite): A site in the structure Returns: ([PeriodicSite]): List of all symmetrically equivalent sites. """ for sites in self.equivalent_sites: if site in sites: return sites raise ValueError("Site not in structure")