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import sys
import numpy as np
from operation import MagneticOperation
from magnetic_hall import MagneticHallSymbol
from transform import Transformation, get_standard_hall_number
from load import get_msg_numbers, get_spg_table, get_msg_table
sys.path.append('..')
from hall2operations import encode_symmetry
def get_all_msg_settings():
msg_table = get_msg_table()
spg_table = get_spg_table()
msg_numbers = get_msg_numbers()
mapping = {}
for _, bns_number, _, uni_number in msg_numbers:
mapping[bns_number] = uni_number
all_datum = []
offset = 1
for hall_number in range(1, 530 + 1):
number = spg_table[hall_number]['number']
choice = spg_table[hall_number]['choice']
hall_number_std = get_standard_hall_number(number)
# Transformation from ITA standard settings to the other settings
trns = Transformation.to_standard(hall_number, choice, number).inverse()
for bns_number, mhall_symbol in msg_table[hall_number_std].items():
mhs = MagneticHallSymbol(mhall_symbol)
coset = trns.transform_coset(mhs.coset)
uni_number = mapping[bns_number]
all_datum.append((coset, uni_number, hall_number, offset))
offset += len(coset)
return all_datum
def encode_magnetic_operation(ops: MagneticOperation) -> int:
linear = np.around(ops.linear).astype(int)
assert np.all(np.abs(linear) <= 1) # sanity check
rt_encoded = encode_symmetry(linear, ops.translation)
if ops.time_reversal:
rt_encoded += 34012224 # 3**9 * 12**3
assert rt_encoded < (2 ** 31) # within int
return rt_encoded
if __name__ == "__main__":
all_datum = get_all_msg_settings()
contents = []
# Dump `magnetic_symmetry_operations`
# Magnetic symmetry operations is encoded as well for time_reversal=False.
# For time_reversal=True operation, encoded number is shifted.
contents.append("static const int magnetic_symmetry_operations[] = {")
contents.append(" 0, /*dummy*/")
count = 1
for i, (coset, uni_number, _, _) in enumerate(all_datum):
for ops in coset:
encoded = encode_magnetic_operation(ops)
linear = np.around(ops.linear).astype(int)
linear_str = "%2d, %2d, %2d, %2d, %2d, %2d, %2d, %2d, %2d" % tuple(linear.reshape(-1).tolist())
translation_str = "%2d, %2d, %2d" % tuple(np.around(12 * ops.translation))
time_reversal_str = "-1" if ops.time_reversal else " 1"
contents.append(f' {encoded:8d}, /* {count:5d} ({uni_number:4d}) [{linear_str}] [{translation_str}] {time_reversal_str} */')
count += 1
contents.append('};')
contents.append('')
# Dump `magnetic_spacegroup_operation_index`
# magnetic_spacegroup_operation_index[uni_number][18][2] = array of {order, offset} of the Hall number in `magnetic_symmetry_operations`
mapping = {uni_number: [] for uni_number in range(1, 1651 + 1)}
for coset, uni_number, hall_number, offset in all_datum:
order = len(coset)
mapping[uni_number].append((hall_number, order, offset))
contents.append("static const int magnetic_spacegroup_operation_index[][18][2] = {")
contents.append(" { {0, 0} }, /* dummy */")
count = 1
for uni_number in range(1, 1651 + 1):
hall_order_offset = mapping[uni_number]
assert len(hall_order_offset) <= 18
orders_offsets = []
for _, order, offset in hall_order_offset:
orders_offsets.append((order, offset))
orders_offsets_str = ", ".join([f"{{ {order}, {offset} }}" for order, offset in orders_offsets])
contents.append(f" {{ {orders_offsets_str} }}, /* {uni_number} */")
contents.append("};")
for line in contents:
print(line)
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