def check_mmtf_vs_cif(self, mmtf_filename, cif_filename):
"""Compare parsed structures for MMTF and CIF files."""
with warnings.catch_warnings():
warnings.simplefilter("ignore", PDBConstructionWarning)
mmtf_struct = MMTFParser.get_structure(mmtf_filename)
mmcif_parser = MMCIFParser()
mmcif_struct = mmcif_parser.get_structure("4CUP", cif_filename)
self.mmcif_atoms = list(mmcif_struct.get_atoms())
self.mmtf_atoms = list(mmtf_struct.get_atoms())
self.check_atoms()
mmcif_chains = list(mmcif_struct.get_chains())
mmtf_chains = list(mmtf_struct.get_chains())
self.assertEqual(len(mmcif_chains), len(mmtf_chains))
for i, e in enumerate(mmcif_chains):
self.mmcif_res = list(mmcif_chains[i].get_residues())
self.mmtf_res = list(mmtf_chains[i].get_residues())
self.check_residues()
self.mmcif_res = list(mmcif_struct.get_residues())
self.mmtf_res = list(mmtf_struct.get_residues())
self.check_residues()
self.assertEqual(
sum(1 for _ in mmcif_struct.get_models()),
sum(1 for _ in mmtf_struct.get_models()),
)
def test_multi_model_write(self):
"""Test multiple models are written out correctly to MMTF."""
parser = PDBParser()
struc = parser.get_structure("1SSU_mod", "PDB/1SSU_mod.pdb")
io = MMTFIO()
io.set_structure(struc)
filenumber, filename = tempfile.mkstemp()
os.close(filenumber)
try:
io.save(filename)
struc_back = MMTFParser.get_structure(filename)
dict_back = mmtf.parse(filename)
self.assertEqual(dict_back.num_models, 2)
self.assertEqual(dict_back.num_chains, 4)
self.assertEqual(dict_back.num_groups, 4)
self.assertEqual(dict_back.num_atoms, 4)
self.assertEqual(list(dict_back.x_coord_list),
[-1.058, -0.025, 7.024, 6.259])
self.assertEqual(dict_back.chain_id_list, ["A", "B", "A", "B"])
self.assertEqual(dict_back.chain_name_list, ["A", "B", "A", "B"])
self.assertEqual(dict_back.chains_per_model, [2, 2])
self.assertEqual(len(dict_back.group_list), 1)
self.assertEqual(len(dict_back.group_id_list), 4)
self.assertEqual(len(dict_back.group_type_list), 4)
self.assertEqual(dict_back.groups_per_chain, [1, 1, 1, 1])
self.assertEqual(len(dict_back.entity_list), 4)
finally:
os.remove(filename)
def loop_parsing(file_type, proteins, rep=10):
cwd = os.getcwd()
if file_type == 'mmtf': parser = MMTFParser()
elif file_type == 'fast_cif': parser = FastMMCIFParser()
elif file_type == 'cif': parser = MMCIFParser()
else: parser = PDBParser()
for p in proteins:
if file_type == "fast_cif": file_type = "cif"
directory = "%s/%s/%s.%s" % (cwd, file_type, p, file_type)
try:
if file_type == 'mmtf':
protein = parser.get_structure(directory)
else:
protein = parser.get_structure(random.randint(0, 100),
directory)
except Exception:
print("Having trouble parsing %s" % (p))
break
return
def test_compare_to_mmcif(self):
"""Compre the MMTF and mmCIF parsed structrues"""
def test_atoms(parse_mmtf):
"""Test that all atoms in self.mmtf_atoms and self.mmcif_atoms are equivalent"""
parse_mmtf.assertEqual(len(parse_mmtf.mmcif_atoms), len(parse_mmtf.mmtf_atoms))
for i, e in enumerate(parse_mmtf.mmcif_atoms):
mmtf_atom = parse_mmtf.mmtf_atoms[i]
mmcif_atom = parse_mmtf.mmcif_atoms[i]
parse_mmtf.assertEqual(mmtf_atom.name, mmcif_atom.name) # eg. CA, spaces are removed from atom name
parse_mmtf.assertEqual(mmtf_atom.fullname, mmcif_atom.fullname) # e.g. " CA ", spaces included
parse_mmtf.assertAlmostEqual(mmtf_atom.coord[0], mmcif_atom.coord[0], places=3)
parse_mmtf.assertAlmostEqual(mmtf_atom.coord[1], mmcif_atom.coord[1], places=3)
parse_mmtf.assertAlmostEqual(mmtf_atom.coord[2], mmcif_atom.coord[2], places=3)
parse_mmtf.assertEqual(mmtf_atom.bfactor, mmcif_atom.bfactor)
parse_mmtf.assertEqual(mmtf_atom.occupancy, mmcif_atom.occupancy)
parse_mmtf.assertEqual(mmtf_atom.altloc, mmcif_atom.altloc)
parse_mmtf.assertEqual(mmtf_atom.full_id,
mmcif_atom.full_id) # (structure id, model id, chain id, residue id, atom id)
parse_mmtf.assertEqual(mmtf_atom.id, mmcif_atom.name) # id of atom is the atom name (e.g. "CA")
# self.assertEqual(mmtf_atom.serial_number,mmcif_atom.serial_number) # mmCIF serial number is none
def test_residues(parse_mmtf):
"""Test that all residues in self.mmcif_res and self.mmtf_res are equivalent"""
parse_mmtf.assertEqual(len(parse_mmtf.mmcif_res), len(parse_mmtf.mmtf_res))
for i, e in enumerate(parse_mmtf.mmcif_res):
mmcif_r = parse_mmtf.mmcif_res[i]
mmtf_r = parse_mmtf.mmtf_res[i]
parse_mmtf.assertEqual(mmtf_r.level, mmcif_r.level)
parse_mmtf.assertEqual(mmtf_r.disordered, mmcif_r.disordered)
parse_mmtf.assertEqual(mmtf_r.resname, mmcif_r.resname)
parse_mmtf.assertEqual(mmtf_r.segid, mmcif_r.segid)
parse_mmtf.mmcif_atoms = [x for x in mmcif_r.get_atom()]
parse_mmtf.mmtf_atoms = [x for x in mmtf_r.get_atom()]
test_atoms(parse_mmtf=parse_mmtf)
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
mmtf_struct = MMTFParser.get_structure("PDB/4CUP.mmtf")
mmcif_parser = MMCIFParser()
mmcif_struct = mmcif_parser.get_structure("example", "PDB/4CUP.cif")
self.mmcif_atoms = [x for x in mmcif_struct.get_atoms()]
self.mmtf_atoms = [x for x in mmtf_struct.get_atoms()]
test_atoms(self)
mmcif_chains = [x for x in mmcif_struct.get_chains()]
mmtf_chains = [x for x in mmtf_struct.get_chains()]
self.assertEqual(len(mmcif_chains), len(mmtf_chains))
for i, e in enumerate(mmcif_chains):
self.mmcif_res = [x for x in mmcif_chains[i].get_residues()]
self.mmtf_res = [x for x in mmtf_chains[i].get_residues()]
test_residues(self)
self.mmcif_res = [x for x in mmcif_struct.get_residues()]
self.mmtf_res = [x for x in mmtf_struct.get_residues()]
test_residues(self)
self.assertEqual(len([x for x in mmcif_struct.get_models()]), len([x for x in mmtf_struct.get_models()]))
def test_selection_write(self):
"""Test the use of a Select subclass when writing MMTF files."""
struc = MMTFParser.get_structure("PDB/4CUP.mmtf")
io = MMTFIO()
io.set_structure(struc)
filenumber, filename = tempfile.mkstemp()
os.close(filenumber)
class CAonly(Select):
"""Accepts only CA residues."""
def accept_atom(self, atom):
if atom.name == "CA" and atom.element == "C":
return 1
try:
io.save(filename, CAonly())
struc_back = MMTFParser.get_structure(filename)
dict_back = mmtf.parse(filename)
self.assertEqual(dict_back.num_atoms, 116)
self.assertEqual(len(dict_back.x_coord_list), 116)
self.assertEqual(set(dict_back.alt_loc_list), {"\x00", "A", "B"})
finally:
os.remove(filename)
def test_write(self):
"""Test a simple structure object is written out correctly to MMTF."""
parser = MMCIFParser()
struc = parser.get_structure("1A8O", "PDB/1A8O.cif")
io = MMTFIO()
io.set_structure(struc)
filenumber, filename = tempfile.mkstemp()
os.close(filenumber)
try:
io.save(filename)
struc_back = MMTFParser.get_structure(filename)
dict_back = mmtf.parse(filename)
self.assertEqual(dict_back.structure_id, "1A8O")
self.assertEqual(dict_back.num_models, 1)
self.assertEqual(dict_back.num_chains, 2)
self.assertEqual(dict_back.num_groups, 158)
self.assertEqual(dict_back.num_atoms, 644)
self.assertEqual(len(dict_back.x_coord_list), 644)
self.assertEqual(len(dict_back.y_coord_list), 644)
self.assertEqual(len(dict_back.z_coord_list), 644)
self.assertEqual(len(dict_back.b_factor_list), 644)
self.assertEqual(len(dict_back.occupancy_list), 644)
self.assertEqual(dict_back.x_coord_list[5], 20.022)
self.assertEqual(set(dict_back.ins_code_list), {"\x00"})
self.assertEqual(set(dict_back.alt_loc_list), {"\x00"})
self.assertEqual(list(dict_back.atom_id_list), list(range(1, 645)))
self.assertEqual(list(dict_back.sequence_index_list),
list(range(70)) + [-1] * 88)
self.assertEqual(dict_back.chain_id_list, ["A", "B"])
self.assertEqual(dict_back.chain_name_list, ["A", "A"])
self.assertEqual(dict_back.chains_per_model, [2])
self.assertEqual(len(dict_back.group_list), 21)
self.assertEqual(len(dict_back.group_id_list), 158)
self.assertEqual(len(dict_back.group_type_list), 158)
self.assertEqual(dict_back.groups_per_chain, [70, 88])
self.assertEqual(len(dict_back.entity_list), 2)
self.assertEqual(dict_back.entity_list[0]["type"], "polymer")
self.assertEqual(dict_back.entity_list[0]["chainIndexList"], [0])
self.assertEqual(
dict_back.entity_list[0]["sequence"],
"MDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPGATLEEMMTACQG",
)
self.assertEqual(dict_back.entity_list[1]["type"], "water")
self.assertEqual(dict_back.entity_list[1]["chainIndexList"], [1])
self.assertEqual(dict_back.entity_list[1]["sequence"], "")
finally:
os.remove(filename)
def read_inputs(in_file, file_format, curr_model, chains):
# Infer file format from extension
file_format = file_format or os.path.basename(in_file).rsplit(".", 1)[-1]
# Handle stdin
if in_file == "-":
contents = sys.stdin.read()
struct_file = StringIO(contents)
try:
# Redirect stdin from pipe back to terminal
sys.stdin = open("/dev/tty", "r")
except:
print(
"Piping structures not supported on this system (no /dev/tty)")
return None, None
else:
struct_file = in_file
# Use Biopython parser by default
get_coords = get_coords_biopython
if file_format.lower() == "pdb":
from Bio.PDB import PDBParser
p = PDBParser()
struc = p.get_structure("", struct_file)
elif file_format.lower() in ("mmcif", "cif"):
from Bio.PDB.MMCIFParser import MMCIFParser
p = MMCIFParser()
struc = p.get_structure("", struct_file)
elif file_format.lower() == "mmtf":
from Bio.PDB.mmtf import MMTFParser
struc = MMTFParser.get_structure(struct_file)
elif file_format.lower() in ("mae", "maegz"):
from schrodinger import structure
struc = list(structure.StructureReader(struct_file))
get_coords = get_coords_schrodinger
else:
print("Unrecognised file format")
return None, None
coords, info = get_coords(struc, chains)
if coords is None or curr_model > len(coords):
print("Nothing to show")
return None, None
return np.array(coords), info
def check_mmtf_vs_cif(self, mmtf_filename, cif_filename):
"""Compare parsed structures for MMTF and CIF files."""
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
mmtf_struct = MMTFParser.get_structure(mmtf_filename)
mmcif_parser = MMCIFParser()
mmcif_struct = mmcif_parser.get_structure("example", cif_filename)
self.mmcif_atoms = [x for x in mmcif_struct.get_atoms()]
self.mmtf_atoms = [x for x in mmtf_struct.get_atoms()]
self.check_atoms()
mmcif_chains = [x for x in mmcif_struct.get_chains()]
mmtf_chains = [x for x in mmtf_struct.get_chains()]
self.assertEqual(len(mmcif_chains), len(mmtf_chains))
for i, e in enumerate(mmcif_chains):
self.mmcif_res = [x for x in mmcif_chains[i].get_residues()]
self.mmtf_res = [x for x in mmtf_chains[i].get_residues()]
self.check_residues()
self.mmcif_res = [x for x in mmcif_struct.get_residues()]
self.mmtf_res = [x for x in mmtf_struct.get_residues()]
self.check_residues()
self.assertEqual(len([x for x in mmcif_struct.get_models()]), len([x for x in mmtf_struct.get_models()]))
def test_1A80(self):
"""Parse 1A8O.mmtf"""
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
structure = MMTFParser.get_structure("PDB/1A8O.mmtf")
def test_4ZHL(self):
"""Parse 4ZHL.mmtf"""
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
structure = MMTFParser.get_structure("PDB/4ZHL.mmtf")
from Bio.PDB.mmtf import MMTFParser
# read structure from file
structure = MMTFParser.get_structure("PDB/4CUP.mmtf")
# read structure from PDB
structure = MMTFParser.get_structure_from_url("4CUP")
def test_compare_to_mmcif(self):
"""Compre the MMTF and mmCIF parsed structrues"""
def test_atoms(parse_mmtf):
"""Test that all atoms in self.mmtf_atoms and self.mmcif_atoms are equivalent"""
parse_mmtf.assertEqual(len(parse_mmtf.mmcif_atoms),
len(parse_mmtf.mmtf_atoms))
for i, e in enumerate(parse_mmtf.mmcif_atoms):
mmtf_atom = parse_mmtf.mmtf_atoms[i]
mmcif_atom = parse_mmtf.mmcif_atoms[i]
parse_mmtf.assertEqual(
mmtf_atom.name, mmcif_atom.name
) # eg. CA, spaces are removed from atom name
parse_mmtf.assertEqual(
mmtf_atom.fullname,
mmcif_atom.fullname) # e.g. " CA ", spaces included
parse_mmtf.assertAlmostEqual(mmtf_atom.coord[0],
mmcif_atom.coord[0],
places=3)
parse_mmtf.assertAlmostEqual(mmtf_atom.coord[1],
mmcif_atom.coord[1],
places=3)
parse_mmtf.assertAlmostEqual(mmtf_atom.coord[2],
mmcif_atom.coord[2],
places=3)
parse_mmtf.assertEqual(mmtf_atom.bfactor, mmcif_atom.bfactor)
parse_mmtf.assertEqual(mmtf_atom.occupancy,
mmcif_atom.occupancy)
parse_mmtf.assertEqual(mmtf_atom.altloc, mmcif_atom.altloc)
parse_mmtf.assertEqual(
mmtf_atom.full_id, mmcif_atom.full_id
) # (structure id, model id, chain id, residue id, atom id)
parse_mmtf.assertEqual(
mmtf_atom.id,
mmcif_atom.name) # id of atom is the atom name (e.g. "CA")
# self.assertEqual(mmtf_atom.serial_number,mmcif_atom.serial_number) # mmCIF serial number is none
def test_residues(parse_mmtf):
"""Test that all residues in self.mmcif_res and self.mmtf_res are equivalent"""
parse_mmtf.assertEqual(len(parse_mmtf.mmcif_res),
len(parse_mmtf.mmtf_res))
for i, e in enumerate(parse_mmtf.mmcif_res):
mmcif_r = parse_mmtf.mmcif_res[i]
mmtf_r = parse_mmtf.mmtf_res[i]
parse_mmtf.assertEqual(mmtf_r.level, mmcif_r.level)
parse_mmtf.assertEqual(mmtf_r.disordered, mmcif_r.disordered)
parse_mmtf.assertEqual(mmtf_r.resname, mmcif_r.resname)
parse_mmtf.assertEqual(mmtf_r.segid, mmcif_r.segid)
parse_mmtf.mmcif_atoms = [x for x in mmcif_r.get_atom()]
parse_mmtf.mmtf_atoms = [x for x in mmtf_r.get_atom()]
test_atoms(parse_mmtf=parse_mmtf)
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
mmtf_struct = MMTFParser.get_structure("PDB/4CUP.mmtf")
mmcif_parser = MMCIFParser()
mmcif_struct = mmcif_parser.get_structure("example", "PDB/4CUP.cif")
self.mmcif_atoms = [x for x in mmcif_struct.get_atoms()]
self.mmtf_atoms = [x for x in mmtf_struct.get_atoms()]
test_atoms(self)
mmcif_chains = [x for x in mmcif_struct.get_chains()]
mmtf_chains = [x for x in mmtf_struct.get_chains()]
self.assertEqual(len(mmcif_chains), len(mmtf_chains))
for i, e in enumerate(mmcif_chains):
self.mmcif_res = [x for x in mmcif_chains[i].get_residues()]
self.mmtf_res = [x for x in mmtf_chains[i].get_residues()]
test_residues(self)
self.mmcif_res = [x for x in mmcif_struct.get_residues()]
self.mmtf_res = [x for x in mmtf_struct.get_residues()]
test_residues(self)
self.assertEqual(len([x for x in mmcif_struct.get_models()]),
len([x for x in mmtf_struct.get_models()]))
def test_parser():
"""Simply test that """
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
structure = MMTFParser.get_structure("PDB/4CUP.mmtf")
def test_cif(self):
"""Parse MMTF file."""
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
structure = MMTFParser.get_structure("PDB/1EJG.mmtf")
print(structure)
def view_protein(in_file,
file_format=None,
curr_model=1,
chains=[],
box_size=100.0):
if box_size < 10.0 or box_size > 400.0:
print("Box size must be between 10 and 400")
return
zoom_speed = 1.1
trans_speed = 1.0
rot_speed = 0.1
spin_speed = 0.01
action_count = 500
auto_spin = False
cycle_models = False
# Infer file format from extension
if file_format is None:
file_format = os.path.basename(in_file).rsplit(".", 1)[-1]
# Handle stdin
if in_file == "-":
contents = sys.stdin.read()
struct_file = StringIO(contents)
try:
# Redirect stdin from pipe back to terminal
sys.stdin = open("/dev/tty", "r")
except:
print(
"Piping structures not supported on this system (no /dev/tty)")
return
else:
struct_file = in_file
if file_format.lower() == "pdb":
from Bio.PDB import PDBParser
p = PDBParser()
struc = p.get_structure("", struct_file)
elif file_format.lower() in ("mmcif", "cif"):
from Bio.PDB.MMCIFParser import MMCIFParser
p = MMCIFParser()
struc = p.get_structure("", struct_file)
elif file_format.lower() == "mmtf":
from Bio.PDB.mmtf import MMTFParser
struc = MMTFParser.get_structure(struct_file)
else:
print("Unrecognised file format")
return
# Get backbone coordinates
coords = []
connections = []
atom_counter, res_counter = 0, 0
chain_ids = []
for mi, model in enumerate(struc):
model_coords = []
for chain in model:
chain_id = chain.get_id()
if len(chains) > 0 and chain_id not in chains:
continue
if mi == 0:
chain_ids.append(chain_id)
for res in chain:
if mi == 0:
res_counter += 1
res_n = res.get_id()[1]
for atom in res:
if mi == 0:
atom_counter += 1
if atom.get_name() in (
"N",
"CA",
"C", # Protein
"P",
"O5'",
"C5'",
"C4'",
"C3'",
"O3'", # Nucleic acid
):
if mi == 0 and len(model_coords) > 0:
# Determine if the atom is connected to the previous atom
connections.append(chain_id == last_chain_id
and (res_n == (last_res_n + 1)
or res_n == last_res_n))
model_coords.append(atom.get_coord())
last_chain_id, last_res_n = chain_id, res_n
model_coords = np.array(model_coords)
if mi == 0:
if model_coords.shape[0] == 0:
print("Nothing to show")
return
coords_mean = model_coords.mean(0)
model_coords -= coords_mean # Center on origin of first model
coords.append(model_coords)
coords = np.array(coords)
if curr_model > len(struc):
print("Can't find that model")
return
info_str = "{} with {} models, {} chains ({}), {} residues, {} atoms".format(
os.path.basename(in_file), len(struc), len(chain_ids),
"".join(chain_ids), res_counter, atom_counter)
# Make square bounding box of a set size and determine zoom
x_min, x_max = float(coords[curr_model - 1, :,
0].min()), float(coords[curr_model - 1, :,
0].max())
y_min, y_max = float(coords[curr_model - 1, :,
1].min()), float(coords[curr_model - 1, :,
1].max())
x_diff, y_diff = x_max - x_min, y_max - y_min
box_bound = float(np.max([x_diff, y_diff])) + 2.0
zoom = box_size / box_bound
x_min = zoom * (x_min - (box_bound - x_diff) / 2.0)
x_max = zoom * (x_max + (box_bound - x_diff) / 2.0)
y_min = zoom * (y_min - (box_bound - y_diff) / 2.0)
y_max = zoom * (y_max + (box_bound - y_diff) / 2.0)
# See https://stackoverflow.com/questions/13207678/whats-the-simplest-way-of-detecting-keyboard-input-in-python-from-the-terminal/13207724
fd = sys.stdin.fileno()
oldterm = termios.tcgetattr(fd)
newattr = termios.tcgetattr(fd)
newattr[3] = newattr[3] & ~termios.ICANON & ~termios.ECHO
termios.tcsetattr(fd, termios.TCSANOW, newattr)
oldflags = fcntl.fcntl(fd, fcntl.F_GETFL)
fcntl.fcntl(fd, fcntl.F_SETFL, oldflags | os.O_NONBLOCK)
canvas = Canvas()
trans_x, trans_y = 0.0, 0.0
rot_x, rot_y = 0.0, 0.0
try:
while True:
os.system("clear")
points = []
for x_start, y_start, x_end, y_end in (
(x_min, y_min, x_max, y_min),
(x_max, y_min, x_max, y_max),
(x_max, y_max, x_min, y_max),
(x_min, y_max, x_min, y_min),
):
for x, y in line(x_start, y_start, x_end, y_end):
points.append([x, y])
rot_mat_x = np.array([
[1.0, 0.0, 0.0],
[0.0, np.cos(rot_x), -np.sin(rot_x)],
[0.0, np.sin(rot_x), np.cos(rot_x)],
],
dtype=np.float32)
rot_mat_y = np.array([
[np.cos(rot_y), 0.0, np.sin(rot_y)],
[0.0, 1.0, 0.0],
[-np.sin(rot_y), 0.0, np.cos(rot_y)],
],
dtype=np.float32)
trans_coords = coords[curr_model - 1] + np.array(
[trans_x, trans_y, 0.0], dtype=np.float32)
zoom_rot_coords = zoom * np.matmul(
rot_mat_y, np.matmul(rot_mat_x, trans_coords.T)).T
for i in range(coords.shape[1] - 1):
if connections[i]:
x_start, x_end = float(zoom_rot_coords[i, 0]), float(
zoom_rot_coords[i + 1, 0])
y_start, y_end = float(zoom_rot_coords[i, 1]), float(
zoom_rot_coords[i + 1, 1])
if x_min < x_start < x_max and x_min < x_end < x_max and y_min < y_start < y_max and y_min < y_end < y_max:
for x, y in line(x_start, y_start, x_end, y_end):
points.append([x, y])
print(info_str)
print(
"W/A/S/D rotates, T/F/G/H moves, I/O zooms, U spins, P cycles models, Q quits"
)
canvas.clear()
for x, y in points:
canvas.set(x, y)
print(canvas.frame())
counter = 0
while True:
if auto_spin or cycle_models:
counter += 1
if counter == action_count:
if auto_spin:
rot_y += spin_speed
if cycle_models:
curr_model += 1
if curr_model > len(struc):
curr_model = 1
break
try:
k = sys.stdin.read(1)
if k:
if k.upper() == "O":
zoom /= zoom_speed
elif k.upper() == "I":
zoom *= zoom_speed
elif k.upper() == "F":
trans_x -= trans_speed
elif k.upper() == "H":
trans_x += trans_speed
elif k.upper() == "G":
trans_y -= trans_speed
elif k.upper() == "T":
trans_y += trans_speed
elif k.upper() == "S":
rot_x -= rot_speed
elif k.upper() == "W":
rot_x += rot_speed
elif k.upper() == "A":
rot_y -= rot_speed
elif k.upper() == "D":
rot_y += rot_speed
elif k.upper() == "U":
auto_spin = not auto_spin
elif k.upper() == "P" and len(struc) > 1:
cycle_models = not cycle_models
elif k.upper() == "Q":
return
break
except IOError:
pass
finally:
termios.tcsetattr(fd, termios.TCSAFLUSH, oldterm)
fcntl.fcntl(fd, fcntl.F_SETFL, oldflags)
def test_1A80(self):
"""Parse 1A8O.mmtf."""
with warnings.catch_warnings():
warnings.simplefilter("ignore", PDBConstructionWarning)
structure = MMTFParser.get_structure("PDB/1A8O.mmtf")
def test_parser():
"""Simply test that """
with warnings.catch_warnings():
warnings.simplefilter('ignore', PDBConstructionWarning)
structure = MMTFParser.get_structure("PDB/4CUP.mmtf")
# Benchmark the parsing of a MMTF file given as an argument import sys import time from Bio.PDB.mmtf import MMTFParser mmtf_filepath = sys.argv[1] start = time.time() MMTFParser.get_structure(mmtf_filepath) end = time.time() print(end - start)
