def get_symops_by_generator_xyz(self, generator_xyz: str) -> Tuple[str]:
r, b = self.r, self.b
symop = []
W_g, w_g = transform_string_to_r_b(generator_xyz,
labels=("x", "y", "z"))
flag = True
W_i = copy.deepcopy(r)
w_i = copy.deepcopy(b) % 1
_symop = transform_r_b_to_string(W_i, w_i, labels=("x", "y", "z"))
symop.append(_symop)
i_stop = 1
while flag:
i_stop += 1
w_i = (mult_matrix_vector(W_g, w_i) + w_g) % 1 # w3 = W2 x w1 + w2
W_i = mult_matrixes(W_g, W_i) # W3 = W2 x W1
_symop = transform_r_b_to_string(W_i, w_i, labels=("x", "y", "z"))
if ((_symop in symop) | (i_stop > 100)):
flag = False
else:
symop.append(_symop)
res = []
gen_orig = ""
if not (self.generator_xyz is None):
gen_orig = f"{self.generator_xyz:}"
res = [
SpaceGroupSymop(id=f"{_i+1:}",
operation_xyz=_symop,
generator_xyz=f"{gen_orig:}_{generator_xyz:}")
for _i, _symop in enumerate(symop)
]
return res
def form_object(self) -> NoReturn:
coord_xyz = self.coord_xyz
if coord_xyz is None:
return False
r, b = transform_string_to_r_b(coord_xyz, labels=("x", "y", "z"))
self.__dict__["r"] = r
self.__dict__["b"] = b
it_coord_xyz = self.it_coord_xyz
centring_type = self.centring_type
shift = get_shift_by_centring_type(centring_type)
if it_coord_xyz is not None:
full_r, full_b = [], []
full_coord_xyz = []
for _coord_xyz in it_coord_xyz:
r, b = transform_string_to_r_b(_coord_xyz,
labels=("x", "y", "z"))
for _shift in shift:
b_new = numpy.mod(b + numpy.array(_shift, dtype=Fraction),
1)
_symop = transform_r_b_to_string(r,
b_new,
labels=("x", "y", "z"))
full_coord_xyz.append(_symop)
full_r.append(r)
full_b.append(b_new)
self.__dict__["full_r"] = full_r
self.__dict__["full_b"] = full_b
self.__dict__["full_coord_xyz"] = full_coord_xyz
def get_symop_inversed(self, pcentr=numpy.zeros(3, float)):
r, b = self.r, self.b
r_new = -1 * r
b_new = -1 * b + 2 * pcentr
_symop = transform_r_b_to_string(r_new, b_new, labels=("x", "y", "z"))
_item = SpaceGroupSymop(operation_xyz=_symop)
return _item
def get_symops_by_centring_type(self, centring_type: str) -> Tuple[str]:
r, b = self.r, self.b
r_new = r
shift = get_shift_by_centring_type(centring_type)
symops = []
for _shift in shift:
b_new = b + numpy.array(_shift, dtype=Fraction)
_symop = transform_r_b_to_string(r_new,
b_new,
labels=("x", "y", "z"))
symop = SpaceGroupSymop(operation_xyz=_symop)
symops.append(symop)
return symops
def define_by_el_symm(cls, el_symm):
"""Define object by element of symmetry (class method).
Arguments
---------
- el_symm is [b_1, r_11, r_12, r_13,
b_2, r_21, r_22, r_23,
b_3, r_31, r_32, r_33]
"""
[b_1, r_11, r_12, r_13, b_2, r_21, r_22, r_23, b_3, r_31, r_32, r_33] \
= el_symm
r = numpy.array(
[[r_11, r_12, r_13], [r_21, r_22, r_23], [r_31, r_32, r_33]],
dtype=int)
b = numpy.array([b_1, b_2, b_3], dtype=float)
symop = transform_r_b_to_string(r, b, labels=("x", "y", "z"))
obj = cls(operation_xyz=symop)
return obj
