def crystal_symmetry_from_cryst1(self):
for record in self.cryst1s:
from iotbx.pdb import cryst1_interpretation
result = cryst1_interpretation.crystal_symmetry(cryst1_record=record)
if (result is not None
and result.unit_cell() is not None
and result.space_group_info() is not None):
return result
return None
def crystal_symmetry_from_cryst1(self):
for record in self.cryst1s:
from iotbx.pdb import cryst1_interpretation
result = cryst1_interpretation.crystal_symmetry(cryst1_record=record)
if (result is not None
and result.unit_cell() is not None
and result.space_group_info() is not None):
return result
return None
def extract_from(file_name=None, file=None, monitor_initial=None):
assert [file_name, file].count(None) == 1
if (file is None):
file = smart_open.for_reading(file_name=file_name)
detect_binary = detect_binary_file(monitor_initial=monitor_initial)
line_number = 0
for line in file:
line_number += 1
if (detect_binary is not None):
is_binary = detect_binary.is_binary_file(block=line)
if (is_binary is not None):
if (is_binary): break
detect_binary = None
if (line.startswith("CRYST1")):
return cryst1_interpretation.crystal_symmetry(cryst1_record=line)
crystal_symmetry = cns_pdb_remarks.extract_symmetry(pdb_record=line)
if (crystal_symmetry is not None):
return crystal_symmetry
raise RuntimeError("No CRYST1 record.")