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