z = min([
abs(a1['z'] - clay_zlo),
abs(a1['z'] - clay_zhi),
abs(a1['z'] + lz - clay_zlo),
abs(a1['z'] + lz - clay_zhi),
abs(a1['z'] - lz - clay_zlo),
abs(a1['z'] - lz - clay_zhi)
])
z = round(z * multip, 0)
try:
profile[z][0] += dr
profile[z][1] += 1
except KeyError:
profile[z] = [dr, 1]
if system_name == 'L':
f = open('logs/atomic_mobility_L', 'w')
for k in sorted(profile.keys()):
print(k, profile[k][0] / profile[k][1], file=f)
xs = sorted(profile.keys())
ys = [profile[x][0] / profile[x][1] for x in xs]
xs = [x / multip for x in xs]
plot_data(xs, ys=ys, out_fname='atomic_mobility_L.pdf')
elif system_name == 'pa6x20':
vals = profile.values()
ave_dr = sum(v[0] for v in vals) / sum(v[1] for v in vals)
print(ave_dr)
else:
raise NotImplementedError
]
clay_idcs = set()
for idx in range(9):
clay_idcs.update(set(range(1 + idx * 5380, 721 + idx * 5380)))
kwargs = {'clay_idcs': clay_idcs, 'multip': multip}
plot_kwargs = {
'out_fname': 'atoms_mob_L.eps',
}
profile_agg = {}
f = open('logs/atomic_mobility_L', 'w')
dfc_last = DatafileContent(fnames[0])
dfc_next = DatafileContent(fnames[-1])
profile = atomic_mobility_profile(dfc_last, dfc_next, **kwargs)
xs = sorted(profile.keys())
ys = [profile[x][0] / profile[x][1] for x in xs]
plot_data(xs, ys=ys, **plot_kwargs)
elif system_name == 'S': # Too small data
raise NotImplementedError()
elif system_name == 'mix':
raise NotImplementedError()
elif system_name == 'seg':
raise NotImplementedError()
elif system_name == 'pa6x20':
from utils.monomers_cms import monomers_cms
from plotters.plot_data import plot_data
data_dir = ('/media/anton/Seagate Expansion Drive/'
'md_new_data/pa6x20/3507904_500K_pz100/datafiles')
fnames = [
'{0}/pa6x20.{1}.data'.format(data_dir, idx * 50000)
for idx in range(1, 51)
]
density_agg[k]['modifier'] = v['modifier']
density_agg[k]['polymer'] = v['polymer']
except KeyError:
density_agg[k] = {
'clay': v['clay'],
'modifier': v['modifier'],
'polymer': v['polymer']
}
plot_kwargs['legends'] = [
'MMT', 'Модификатор', 'Полимер', 'Все компоненты'
]
plot_kwargs['y_limits'] = [0, 6]
plot_kwargs['legend_location'] = 'upper right'
xs = sorted(density_agg.keys())
ys_clay = [density_agg[x]['clay'] / len(fnames) for x in xs]
ys_modifier = [density_agg[x]['modifier'] / len(fnames) for x in xs]
ys_polymer = [density_agg[x]['polymer'] / len(fnames) for x in xs]
ys_all = [(density_agg[x]['clay'] + density_agg[x]['modifier'] +
density_agg[x]['polymer']) / len(fnames) for x in xs]
xs = [x / multip - plot_kwargs['x_limits'][0] for x in xs]
plot_kwargs['x_limits'] = [
0, plot_kwargs['x_limits'][1] - plot_kwargs['x_limits'][0]
]
plot_data(xs,
yss=[ys_clay, ys_modifier, ys_polymer, ys_all],
**plot_kwargs)
for k in current.keys():
dx = abs(current[k]['x_cm'] - starting[k]['x_cm'])
dy = abs(current[k]['y_cm'] - starting[k]['y_cm'])
dz = abs(current[k]['z_cm'] - starting[k]['z_cm'])
dx = min(dx, lx - dx)
dy = min(dy, ly - dy)
dz = min(dz, lz - dz)
delta += (dx**2 + dy**2 + dz**2)**0.5
delta /= len(current)
xs.append(time)
ys.append(delta)
print(idx + 1, '/', delta, len(current))
print(time, delta, file=f)
log_xs = [math.log(x) for x in xs[1:]]
log_ys = [math.log(y) for y in ys[1:]]
plot_data(xs, ys=ys, **plot_kwargs)
plot_data(log_xs, ys=log_ys, **plot_log_kwargs)
elif system_name == 'S': # Too small data
raise NotImplementedError()
elif system_name == 'mix':
raise NotImplementedError()
elif system_name == 'seg':
raise NotImplementedError()
elif system_name == 'pa6x20':
from utils.monomers_cms import monomers_cms
from plotters.plot_data import plot_data
from utils.gyration_polymer import gyration_polymer
data_dir = ('/media/anton/Seagate Expansion Drive/'
'md_new_data/pa6x20/3507904_500K/datafiles')
fnames = [
'{0}/pa6x20.{1}.data'.format(data_dir, idx * 50000)