# Wulfric - Crystal, Lattice, Atoms, K-path.
# Copyright (C) 2023-2024 Andrey Rybakov
#
# e-mail: anry@uv.es, web: adrybakov.com
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see <https://www.gnu.org/licenses/>.
from math import cos, pi, sin
from wulfric.bravais_lattice.constructor import (
BCC,
BCT,
CUB,
FCC,
HEX,
MCL,
MCLC,
ORC,
ORCC,
ORCF,
ORCI,
RHL,
TET,
TRI,
)
from wulfric.constants import BRAVAIS_LATTICE_VARIATIONS, TORADIANS
__all__ = [
"lattice_example",
]
[docs]
def lattice_example(
lattice_name: str = None,
convention: str = None,
):
r"""
Return an example of the lattice.
Parameters
----------
lattice_name : str, optional
Name of the lattice to be returned.
For available names see documentation of each Bravais lattice class.
Lowercased before usage.
convention : str, optional
Name of the convention that is used for cell standardization.
Supported conventions are:
* "sc" - for Setyawan and Curtarolo standardization.
By default the lattice is not standardized.
.. versionadded:: 0.3.1
Returns
-------
lattice : Lattice or list
:py:class:`.Lattice` class is returned.
If no math found a list with available examples is returned.
"""
correct_inputs = set(map(lambda x: x.lower(), BRAVAIS_LATTICE_VARIATIONS)).union(
set(
map(
lambda x: x.translate(str.maketrans("", "", "12345ab")).lower(),
BRAVAIS_LATTICE_VARIATIONS,
)
)
)
if not isinstance(lattice_name, str) or lattice_name.lower() not in correct_inputs:
message = (
f"There is no {lattice_name} Bravais lattice. Available examples are:\n"
)
for name in BRAVAIS_LATTICE_VARIATIONS:
message += f" * {name}\n"
raise ValueError(message)
lattice_name = lattice_name.lower()
if lattice_name == "cub":
lattice = CUB(pi)
elif lattice_name == "fcc":
lattice = FCC(pi)
elif lattice_name == "bcc":
lattice = BCC(pi)
elif lattice_name == "tet":
lattice = TET(pi, 1.5 * pi)
elif lattice_name in ["bct1", "bct"]:
lattice = BCT(1.5 * pi, pi)
elif lattice_name == "bct2":
lattice = BCT(pi, 1.5 * pi)
elif lattice_name == "orc":
lattice = ORC(pi, 1.5 * pi, 2 * pi)
elif lattice_name in ["orcf1", "orcf"]:
lattice = ORCF(0.7 * pi, 5 / 4 * pi, 5 / 3 * pi)
elif lattice_name == "orcf2":
lattice = ORCF(1.2 * pi, 5 / 4 * pi, 5 / 3 * pi)
elif lattice_name == "orcf3":
lattice = ORCF(pi, 5 / 4 * pi, 5 / 3 * pi)
elif lattice_name == "orci":
return ORCI(pi, 1.3 * pi, 1.7 * pi)
elif lattice_name == "orcc":
lattice = ORCC(pi, 1.3 * pi, 1.7 * pi)
elif lattice_name == "hex":
lattice = HEX(pi, 2 * pi)
elif lattice_name in ["rhl1", "rhl"]:
# If alpha = 60 it is effectively FCC!
lattice = RHL(pi, 70)
elif lattice_name == "rhl2":
lattice = RHL(pi, 110)
elif lattice_name == "mcl":
lattice = MCL(pi, 1.3 * pi, 1.6 * pi, alpha=75)
elif lattice_name in ["mclc1", "mclc"]:
lattice = MCLC(pi, 1.4 * pi, 1.7 * pi, 80)
elif lattice_name == "mclc2":
lattice = MCLC(1.4 * pi * sin(75 * TORADIANS), 1.4 * pi, 1.7 * pi, 75)
elif lattice_name == "mclc3":
b = pi
x = 1.1
alpha = 78
ralpha = alpha * TORADIANS
c = b * (x**2) / (x**2 - 1) * cos(ralpha) * 1.8
a = x * b * sin(ralpha)
lattice = MCLC(a, b, c, alpha)
elif lattice_name == "mclc4":
b = pi
x = 1.2
alpha = 65
ralpha = alpha * TORADIANS
c = b * (x**2) / (x**2 - 1) * cos(ralpha)
a = x * b * sin(ralpha)
lattice = MCLC(a, b, c, alpha)
elif lattice_name == "mclc5":
b = pi
x = 1.4
alpha = 53
ralpha = alpha * TORADIANS
c = b * (x**2) / (x**2 - 1) * cos(ralpha) * 0.9
a = x * b * sin(ralpha)
lattice = MCLC(a, b, c, alpha)
elif lattice_name in ["tri1a", "tri1", "tri", "tria"]:
lattice = TRI(1, 1.5, 2, 120, 110, 100, reciprocal=True)
elif lattice_name in ["tri2a", "tri2"]:
lattice = TRI(1, 1.5, 2, 120, 110, 90, reciprocal=True)
elif lattice_name in ["tri1b", "trib"]:
lattice = TRI(1, 1.5, 2, 60, 70, 80, reciprocal=True)
elif lattice_name == "tri2b":
lattice = TRI(1, 1.5, 2, 60, 70, 90, reciprocal=True)
if convention is not None:
lattice.convention = convention
return lattice
