Source code for pymatgen.symmetry.structure

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

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

This module implements symmetry-related structure forms.

__author__ = "Shyue Ping Ong"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "0.1"
__maintainer__ = "Shyue Ping Ong"
__email__ = ""
__date__ = "Mar 9, 2012"

[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. Args: structure (Structure): Original structure spacegroup (SpacegroupOperations): An input SpacegroupOperations from SpacegroupAnalyzer. equivalent_positions: Equivalent positions from SpacegroupAnalyzer. .. attribute: equivalent_indices indices of structure grouped by equivalency """ def __init__(self, structure, spacegroup, equivalent_positions, wyckoff_letters): self.spacegroup = spacegroup u, inv = np.unique(equivalent_positions, return_inverse=True) self.site_labels = equivalent_positions # site_properties = structure.site_properties # site_properties["wyckoff"] = [ # "%d%s" % (list(self.site_labels).count(self.site_labels[i]), # wyckoff_letters[i]) for i in range(len(structure))] super().__init__( structure.lattice, [site.species for site in structure], structure.frac_coords, site_properties=structure.site_properties) self.equivalent_indices = [[] for i in range(len(u))] self.equivalent_sites = [[] for i in range(len(u))] wyckoff_symbols = [[] for i in range(len(u))] for i, inv in enumerate(inv): self.equivalent_indices[inv].append(i) self.equivalent_sites[inv].append(self.sites[i]) wyckoff_symbols[inv].append(wyckoff_letters[i]) self.wyckoff_symbols = ["%d%s" % (len(w), w[0]) for w in wyckoff_symbols]
[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")