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from transform import get_standard_hall_number
from load import get_msg_numbers, get_spg_table, get_msg_table
if __name__ == '__main__':
"""
Create
magnetic_spacegroup_uni_mapping[uni_number][2] = {number of corresponding Hall numbers, the smallest Hall number}
and
magnetic_spacegroup_hall_mapping[hall_number][2] = {
smallest UNI number corresponding to hall_number (in BNS setting),
largest UNI number corresponding to hall_number (in BNS setting),
}
"""
# mapping: bns_number -> uni_number
msg_numbers = get_msg_numbers()
mapping = {}
for _, bns_number, _, uni_number in msg_numbers:
mapping[bns_number] = uni_number
spg_table = get_spg_table()
msg_table = get_msg_table()
uni_to_hall = {uni_number: [] for uni_number in range(1, 1651 + 1)}
hall_to_uni = {hall_number: [] for hall_number in range(1, 530 + 1)}
for hall_number in range(1, 530 + 1):
number = spg_table[hall_number]['number']
hall_number_std = get_standard_hall_number(number)
for bns_number in msg_table[hall_number_std].keys():
uni_number = mapping[bns_number]
uni_to_hall[uni_number].append(hall_number)
hall_to_uni[hall_number].append(uni_number)
contents = []
contents.append("static const int magnetic_spacegroup_uni_mapping[][2] = {")
contents.append(" {}, /* dummy */")
for uni_number, hall_numbers in uni_to_hall.items():
size = len(hall_numbers)
first_hall_number = min(hall_numbers)
contents.append(f' {{ {size:2d}, {first_hall_number:3d} }}, /* {uni_number} */')
contents.append("};")
contents.append('')
contents.append("static const int magnetic_spacegroup_hall_mapping[][2] = {")
contents.append(" {}, /* dummy */")
for hall_number, uni_numbers in hall_to_uni.items():
min_uni_number = min(uni_numbers)
max_uni_number = max(uni_numbers)
contents.append(f' {{ {min_uni_number:4d}, {max_uni_number:4d} }}, /* {hall_number:3d} */')
contents.append("};")
for line in contents:
print(line)
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