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import re
from load import get_msg_numbers, get_msg_table
def get_type_of_msg(hall_symbol):
# awkward classification...
if "'" not in hall_symbol:
return 1 # type-I
if " 1'" in hall_symbol:
return 2 # type-II
if len(re.findall(r" 1[a-z]+'", hall_symbol)) > 0:
return 4 # type-IV
return 3 # type-III
if __name__ == '__main__':
"""
Create `msg_database.c:magnetic_spacegroup_types`
"""
msg_numbers = get_msg_numbers()
msg_table = get_msg_table()
bns_to_mhall = {}
for dct in msg_table.values():
bns_to_mhall.update(dct)
contents = []
contents.append("static const MagneticSpacegroupType magnetic_spacegroup_types[] = {")
contents.append(' { 0, 0, "", "", 0, 0 }, /* Error */')
max_bns_number_length = 7
max_og_number_length = 11
type_counts = {t: 0 for t in [1, 2, 3, 4]}
# Sorted by UNI number
for i, (litvin_number, bns_number, og_number, uni_number) in enumerate(msg_numbers):
number = int(bns_number.split('.')[0])
# type of MSG
hall_symbol = bns_to_mhall[bns_number]
type_of_msg = get_type_of_msg(hall_symbol)
type_counts[type_of_msg] += 1
assert len(bns_number) <= max_bns_number_length
assert len(og_number) <= max_og_number_length
quoted_bns_number = f'"{bns_number}"'
quoted_og_number = f'"{og_number}"'
contents.append(f' {{ {uni_number:4d}, {litvin_number:4d}, {quoted_bns_number:>9s}, {quoted_og_number:>13s}, {number:3d}, {type_of_msg:1d} }}, /* {i+1:4d} */')
assert uni_number == i + 1
# Sanity check
print(type_counts)
assert type_counts[1] == 230
assert type_counts[2] == 230
assert type_counts[3] == 674
assert type_counts[4] == 517
contents.append("};")
for line in contents:
print(line)
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