Source code for smact.lattice

#!/usr/bin/env python
"""This module defines the Lattice and Site classes for crystal structures."""

from __future__ import annotations




class Lattice:
    """
    A unique set of Sites.

    Lattice objects define a general crystal structure, with a space group and
    a collection of Site objects. These Site objects have their own fractional
    coordinates and a list of possible oxidation states (see the Site class).

    Specific crystal structures with elements assigned to sites are
    "materials" and use the Atoms class from the Atomic Simulation
    Environment.

    Attributes:
    ----------
        sites: A list of Site objects [SiteA, SiteB, SiteC, ...]
        comprising the basis sites in Cartesian coordinates

        space_group: Integer space group number according to the
        International Tables for Crystallography.

        strukturbericht:
        Strukturbericht identity, if applicable (e.g. 'B1')

    """

    def __init__(self, sites: list[Site], space_group: int = 1, strukturbericht: str | None = None) -> None:
        """Initialize the Lattice object."""
        self.sites = sites
        self.space_group = space_group
        self.strukturbericht = strukturbericht





class Site:
    """
    A single lattice site with a list of possible oxidation states.

    The Site object is primarily used within Lattice objects.

    Attributes:
    ----------
        position: A list of fractional coordinates [x,y,z]
        oxidation_states: A list of possible oxidation states e.g. [-1,0,1]

    """

    def __init__(self, position: list[float], oxidation_states: list[int] | int | None = None) -> None:
        """Initialize the Site object."""
        if oxidation_states is None:
            oxidation_states = [0]
        elif isinstance(oxidation_states, int):
            oxidation_states = [oxidation_states]
        self.position = position
        self.oxidation_states = oxidation_states