def exercise_make_atom_with_labels(): awl = pdb.make_atom_with_labels() assert not show_diff( awl.format_atom_record_group(siguij=False), """\ ATOM 0.000 0.000 0.000 0.00 0.00""", ) awl = pdb.make_atom_with_labels( xyz=(1, 2, 3), sigxyz=(4, 5, 6), occ=7, sigocc=8, b=9, sigb=10, uij=(11, 12, 13, 14, 15, 16), siguij=(17, 18, 19, 20, 21, 22), hetero=True, serial="ABCDE", name="FGHI", segid="JKLM", element="NO", charge="PQ", model_id="RSTU", chain_id="VW", resseq="XYZa", icode="b", altloc="c", resname="def", ) expected = """\ HETATMABCDE FGHIcdefVWXYZab 1.000 2.000 3.000 7.00 9.00 JKLMNOPQ SIGATMABCDE FGHIcdefVWXYZab 4.000 5.000 6.000 8.00 10.00 JKLMNOPQ ANISOUABCDE FGHIcdefVWXYZab 110000 120000 130000 140000 150000 160000 JKLMNOPQ """[ :-1 ] assert not show_diff(awl.format_atom_record_group(siguij=False), expected) if pdb.hierarchy.atom.has_siguij(): assert not show_diff( awl.format_atom_record_group(), expected + """ SIGUIJABCDE FGHIcdefVWXYZab 170000 180000 190000 200000 210000 220000 JKLMNOPQ """[ :-1 ], )
def exercise_make_atom_with_labels(): awl = pdb.make_atom_with_labels() assert not show_diff(awl.format_atom_record_group(siguij=False), """\ ATOM 0.000 0.000 0.000 0.00 0.00""") awl = pdb.make_atom_with_labels( xyz=(1,2,3), sigxyz=(4,5,6), occ=7, sigocc=8, b=9, sigb=10, uij=(11,12,13,14,15,16), siguij=(17,18,19,20,21,22), hetero=True, serial="ABCDE", name="FGHI", segid="JKLM", element="NO", charge="PQ", model_id="RSTU", chain_id="VW", resseq="XYZa", icode="b", altloc="c", resname="def") expected = """\ HETATMABCDE FGHIcdefVWXYZab 1.000 2.000 3.000 7.00 9.00 JKLMNOPQ SIGATMABCDE FGHIcdefVWXYZab 4.000 5.000 6.000 8.00 10.00 JKLMNOPQ ANISOUABCDE FGHIcdefVWXYZab 110000 120000 130000 140000 150000 160000 JKLMNOPQ """[:-1] assert not show_diff( awl.format_atom_record_group(siguij=False), expected) if (pdb.hierarchy.atom.has_siguij()): assert not show_diff(awl.format_atom_record_group(), expected + """ SIGUIJABCDE FGHIcdefVWXYZab 170000 180000 190000 200000 210000 220000 JKLMNOPQ """[:-1])