def exercise_2():
model = get_necessary_inputs(pdb_str_2)
model = run(
args=[],
model = model)
rotamers = []
for res in model.get_hierarchy().only_chain().only_conformer().residues():
rotamers.append(model.get_rotamer_manager().evaluate_residue(res))
assert rotamers == ['mtt180', 'tttt', 't0', 'pt', 'm', 'pt0', 'm-40',
'EXCEPTION', 'tt', 'tttt'], rotamers
def exercise_1():
""" 58 is outlier """
model = get_necessary_inputs(pdb_str_1)
# pdb_h.write_pdb_file("fix_rot_out_ex1_start.pdb")
model = run(args=[], model=model)
rotamers = []
# pdb_h.write_pdb_file("fix_rot_out_ex1_end.pdb")
for res in model.get_hierarchy().only_chain().only_conformer().residues():
rotamers.append(model.get_rotamer_manager().evaluate_residue(res))
# print rotamers
assert rotamers == ['m-80', 'p'], rotamers