def test_reading_HEM(self):
cif_path = full_path('HEM.cif')
cif_block = gemmi.cif.read(cif_path).sole_block()
cif_st = gemmi.make_structure_from_chemcomp_block(cif_block)
self.assertEqual(len(cif_st), 2)
# we compare not-ideal model only
del cif_st['example_xyz']
# PDBe files have residue number 0 and ATOM instead of HETATM
residue = cif_st[0][0][0]
residue.seqid.num = 0
residue.het_flag = 'A'
for atom in residue:
atom.b_iso = 20
cif_out = cif_st.make_minimal_pdb()
pdb_path = full_path('HEM.pdb')
pdb_st = gemmi.read_structure(pdb_path)
pdb_out = pdb_st.make_minimal_pdb()
self.assertEqual(cif_out.splitlines(), pdb_out.splitlines())
def test_reading_HEN(self):
path = full_path('HEN.cif')
block = gemmi.cif.read(path).sole_block()
st = gemmi.make_structure_from_chemcomp_block(block)
self.assertEqual(len(st), 1)
def test_reading_monomer_SO3_coordinates(self):
path = full_path('SO3.cif')
block = gemmi.cif.read(path)[-1]
st = gemmi.make_structure_from_chemcomp_block(block)
out = st.make_minimal_pdb()
self.assertEqual(out.splitlines(), SO2_FROM_MONOMER.splitlines())
