def convert(file_object):
""" Examplify the direct use of the tool from shelx.lexer
In practice, one is strongly encouraged to make use of the tools
from shelx.parsers: that is to say, for the task handled here,
crystal_symmetry_parser (the code to follow just parrots
the implementation of crystal_symmetry_parser).
"""
space_group = None
for command, line in shelx.command_stream(file=file_object):
cmd, args = command[0], command[-1]
if cmd == "LATT":
assert space_group is None
assert len(args) == 1
space_group = sgtbx.space_group()
n = int(args[0])
if n > 0:
space_group.expand_inv(sgtbx.tr_vec((0, 0, 0)))
z = "*PIRFABC"[abs(n)]
space_group.expand_conventional_centring_type(z)
elif cmd == "SYMM":
assert space_group is not None
assert len(args) == 1
s = sgtbx.rt_mx(args[0])
space_group.expand_smx(s)
elif cmd == "SFAC":
return sgtbx.space_group_info(group=space_group)
def convert(file_object):
""" Examplify the direct use of the tool from shelx.lexer
In practice, one is strongly encouraged to make use of the tools
from shelx.parsers: that is to say, for the task handled here,
crystal_symmetry_parser (the code to follow just parrots
the implementation of crystal_symmetry_parser).
"""
space_group = None
for command, line in shelx.command_stream(file=file_object):
cmd, args = command[0], command[-1]
if cmd == "LATT":
assert space_group is None
assert len(args) == 1
space_group = sgtbx.space_group()
n = int(args[0])
if n > 0:
space_group.expand_inv(sgtbx.tr_vec((0,0,0)))
z = "*PIRFABC"[abs(n)]
space_group.expand_conventional_centring_type(z)
elif cmd == "SYMM":
assert space_group is not None
assert len(args) == 1
s = sgtbx.rt_mx(args[0])
space_group.expand_smx(s)
elif cmd == "SFAC":
return sgtbx.space_group_info(group=space_group)
def extract_from(file_name=None, file=None, max_characters=100000):
# XXX backward compatibility 2009-09-17 - keep max_characters keyword
assert [file_name, file].count(None) == 1
stream = shelx.command_stream(file=file, filename=file_name)
parser = shelx.crystal_symmetry_parser(
stream, builder=builders.crystal_symmetry_builder())
parser.parse()
return parser.builder.crystal_symmetry
def extract_from(file_name=None, file=None, max_characters=100000):
# XXX backward compatibility 2009-09-17 - keep max_characters keyword
assert [file_name, file].count(None) == 1
stream = shelx.command_stream(file=file, filename=file_name)
parser = shelx.crystal_symmetry_parser(
stream, builder=builders.crystal_symmetry_builder())
parser.parse()
return parser.builder.crystal_symmetry
