def test_hkl_checksum(self) -> bool: """ A method to check whether the checksums in the cif file fit to the content. """ cif_hkl_ckecksum = 0 hkl_checksum_calcd = self.hkl_checksum_calcd if hkl_checksum_calcd > 0: cif_hkl_ckecksum = self['_shelx_hkl_checksum'] or -1 try: cif_hkl_ckecksum = int(cif_hkl_ckecksum) except ValueError: cif_hkl_ckecksum = -1 if cif_hkl_ckecksum > 0 and cif_hkl_ckecksum != hkl_checksum_calcd: return False else: return True if __name__ == '__main__': c = CifContainer('test-data/p21c.cif') # print(c.hkl_file) # print(c.hkl_as_cif) # print(c.test_hkl_checksum()) s = Shelxfile() # print(c.res_file_data) s.read_string(c.res_file_data) print(s.hklf.n) # print(CifContainer('tests/examples/1979688.cif').hkl_as_cif[-250:])
def hklf_number_from_shelxl_file(self) -> int: shx = Shelxfile() shx.read_string(self.res_file_data) return shx.hklf.n if shx.hklf.n != 0 else 4
def test_vector_length(self): shx = Shelxfile() shx.read_string(self.head + self.tail) sdm = SDM(shx) self.assertEqual(7.343581289102655, sdm.vector_length(-0.3665069999999999, 0.293439, -0.06597900000000001))