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))