def exercise_columns_73_76_evaluator(pdb_file_names):
if (pdb_file_names is None):
print("Skipping exercise_columns_73_76_evaluator():" \
" input files not available")
return
known_blank = """\
occ_3_bad2.pdb
enk_gm.pdb
t.pdb
phe_a.pdb
f_obs_complex.pdb
phe_h_bad.pdb
one_conf_but_altloc.pdb
""".splitlines()
known_exactly_one = """\
pdb103l.ent
pdb1etn.ent
pdb118d.ent
pdb161d.ent
pdb139l.ent
pdb1anp.ent
pdb1gky.ent
""".splitlines()
n_known = [0, 0]
for file_name in pdb_file_names:
with open(file_name) as f:
raw_lines = f.read()
lines = flex.split_lines(raw_lines)
e = pdb.columns_73_76_evaluator(lines=lines)
bn = os.path.basename(file_name)
if (bn in known_blank):
assert e.finding == "Blank columns 73-76 on ATOM and HETATM records."
assert not e.is_old_style
n_known[0] += 1
elif (bn in known_exactly_one):
assert e.finding == "Exactly one common label in columns 73-76."
assert e.is_old_style
n_known[1] += 1
assert n_known[0] >= 3
assert n_known[1] >= 3
#
lines = flex.split_lines("""\
HEADER HYDROLASE(METALLOPROTEINASE) 17-NOV-93 1THL
ATOM 1 N ILE 1 9.581 51.813 -0.720 1.00 31.90 1THL 158
ATOM 2 CA ILE 1 8.335 52.235 -0.041 1.00 52.95 1THL 159
ATOM 3 C ILE 1 7.959 53.741 0.036 1.00 26.88 1THL 160
END
""")
e = pdb.columns_73_76_evaluator(lines=lines)
assert e.finding == "Exactly one common label in columns 73-76."
assert e.is_old_style
def exercise_columns_73_76_evaluator(pdb_file_names):
if (pdb_file_names is None):
print "Skipping exercise_columns_73_76_evaluator():" \
" input files not available"
return
known_blank = """\
occ_3_bad2.pdb
enk_gm.pdb
t.pdb
phe_a.pdb
f_obs_complex.pdb
phe_h_bad.pdb
one_conf_but_altloc.pdb
""".splitlines()
known_exactly_one = """\
pdb103l.ent
pdb1etn.ent
pdb118d.ent
pdb161d.ent
pdb139l.ent
pdb1anp.ent
pdb1gky.ent
""".splitlines()
n_known = [0, 0]
for file_name in pdb_file_names:
lines = flex.split_lines(open(file_name).read())
e = pdb.columns_73_76_evaluator(lines=lines)
bn = os.path.basename(file_name)
if (bn in known_blank):
assert e.finding == "Blank columns 73-76 on ATOM and HETATM records."
assert not e.is_old_style
n_known[0] += 1
elif (bn in known_exactly_one):
assert e.finding == "Exactly one common label in columns 73-76."
assert e.is_old_style
n_known[1] += 1
assert n_known[0] >= 3
assert n_known[1] >= 3
#
lines = flex.split_lines("""\
HEADER HYDROLASE(METALLOPROTEINASE) 17-NOV-93 1THL
ATOM 1 N ILE 1 9.581 51.813 -0.720 1.00 31.90 1THL 158
ATOM 2 CA ILE 1 8.335 52.235 -0.041 1.00 52.95 1THL 159
ATOM 3 C ILE 1 7.959 53.741 0.036 1.00 26.88 1THL 160
END
""")
e = pdb.columns_73_76_evaluator(lines=lines)
assert e.finding == "Exactly one common label in columns 73-76."
assert e.is_old_style