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#!/usr/bin/env python
# Check the space-groups.txt from Open Babel
# Usage: ob_spacegroups.py /path/to/space-groups.txt
from __future__ import print_function
import sys
import gemmi
space_groups_txt = sys.argv[1]
chunks = open(space_groups_txt).read().split('\n\n')
def parse_chunk(lines):
return {'number': int(lines[0]),
'hall': lines[1].strip(),
'xhm': lines[2].strip(),
'symops': [gemmi.Op(line) for line in lines[3:]]}
data = [parse_chunk(c.splitlines()) for c in chunks if c]
print(len(data), 'items')
for d in data:
ops = gemmi.symops_from_hall(d['hall'])
assert len(ops.sym_ops) * len(ops.cen_ops) == len(d['symops'])
given = set(d['symops'])
generated = set(ops)
if given != generated:
print(d['hall'])
print('common:', ' '.join(x.triplet() for x in given & generated))
print('given: ', ' '.join(x.triplet() for x in given - generated))
print('generated:', ' '.join(x.triplet() for x in generated - given))
for d in data:
names = d['xhm'].split(',')
if all(gemmi.find_spacegroup_by_name(name) is None for name in names):
print('not in gemmi:', names)
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