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])