def read_xtc_coarse(grofile,
xtcfile,
keep_atomistic=False,
cutoff=0,
cm_map=False):
global sugar_atom_nums, verbose
t_start = time.clock()
u = AtomGroup.Universe(grofile, xtcfile)
sel = u.selectAtoms("not resname SOL")
res_name = sel.resnames()[0]
if verbose:
print(sel)
print(res_name)
print(sel.names())
for name in sel.names():
sugar_atom_nums[name] = list(sel.names()).index(name)
if cutoff:
#if a cutoff is specified it means we want to calculate solvent RDF
sel = u.selectAtoms("resname " + res_name + " or around " +
str(cutoff) + " resname " + res_name)
if verbose:
print(sel.resnames())
print(sel.names())
if keep_atomistic:
frames = []
cg_frames = []
i = 0
num_frames = len(u.trajectory)
print(num_frames)
for ts in u.trajectory:
perc = i * 100. / num_frames
if (i % 100 == 0):
sys.stdout.write("\r{:2.0f}% ".format(perc) +
"X" * int(0.2 * perc) + "-" * int(0.2 *
(100 - perc)))
sys.stdout.flush()
frame = Frame(i)
for atomname, coords, mass in zip(sel.names(), sel.get_positions(ts),
sel.masses()):
if not cm_map:
mass = 1
frame.atoms.append(
Atom(atomname, coords, atomic_charges[atomname], mass=mass))
cg_frames.append(map_cg_solvent_within_loop(i, frame))
if keep_atomistic:
frames.append(frame)
i += 1
t_end = time.clock()
print("\rRead {0} frames in {1}s".format(num_frames, (t_end - t_start)))
if verbose:
cg_frames[0].show_atoms()
print("-" * 20)
#for atom in cg_frames[0].atoms:
#print(atom)
if keep_atomistic:
return frames, cg_frames
else:
return [], cg_frames
def read_xtc_setup(grofile, xtcfile, cutoff=0, cm_map=False):
"""
setup Frame object for reading trajectory into
select atoms in sugar and set atom numbers
"""
global sugar_atom_nums, verbose
u = AtomGroup.Universe(grofile, xtcfile)
sel = u.selectAtoms("not resname SOL")
res_name = sel.resnames()[0]
if verbose:
print(sel)
print(res_name)
print(sel.names())
for name in sel.names():
sugar_atom_nums[name] = list(sel.names()).index(name)
# if a cutoff is specified it means we want to calculate solvent RDF
if cutoff:
# select the first residue and anything within 'cutoff' nm
sel = u.selectAtoms("resname " + res_name + " or around " +
str(cutoff) + " resname " + res_name)
if verbose:
print(sel.resnames())
print(sel.names())
num_frames = len(u.trajectory)
frame = Frame(0)
ts_init = u.trajectory[0]
for pack in zip(sel.names(), sel.get_positions(ts_init), sel.masses()):
atomname, coords, mass = pack
if not cm_map:
mass = 1
try:
atomic_charges[atomname]
except KeyError:
pass
else:
frame.atoms.append(
Atom(atomname, coords, atomic_charges[atomname], mass=mass))
print(num_frames)
print(sugar_atom_nums)
cg_frame = map_cg_solvent_within_loop(0, frame)
print("Done xtc setup\n" + "-" * 20)
# return the total number of frames in trajectory
# placeholders for the two Frame objects
# and the two internal trajectory pieces
return num_frames, frame, cg_frame, sel, u