Example #1
0
 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.")