def get_pol_log(filename):
"""Get polarization data and experiment setup from file"""
experiment = get_label(filename)
thermostat = build_temp(experiment)
with open(filename, 'rb') as datf:
pol_log = np.fromfile(datf, dtype=np.double)
pol_log = pol_log.reshape(-1, thermostat.size, experiment['Eiter'])
return pol_log, thermostat, experiment
def get_pol_log(filename):
"""Get polarization data and experiment setup from file"""
experiment = get_label(filename)
thermostat = build_temp(experiment)
with open(filename, 'rb') as datf:
pol_log = np.fromfile(datf, dtype=np.double)
pol_log = pol_log.reshape( -1, thermostat.size, experiment['Eiter'] )
return pol_log, thermostat, experiment
def get_sigmas_log(filename):
"""Get individual dipole history log and experiment setup from file"""
experiment = get_label(filename)
thermostat = build_temp(experiment)
with open(filename, 'rb') as datf:
sigma = np.fromfile(datf, dtype=np.int32) / experiment['Eiter']
sigma = sigma.reshape(-1, thermostat.size, experiment['N'])
return sigma, thermostat, experiment
def get_sigmas_log(filename):
"""Get individual dipole history log and experiment setup from file"""
experiment = get_label(filename)
thermostat = build_temp(experiment)
with open(filename, 'rb') as datf:
sigma = np.fromfile(datf, dtype=np.int32) / experiment['Eiter']
sigma = sigma.reshape(-1, thermostat.size, experiment['N'])
return sigma, thermostat, experiment
def h_log_plot(filename):
"""Plots the energy evolution of the experiment"""
experiment = get_label(filename)
with open(filename, 'rb') as datf:
hlog = np.fromfile(datf, dtype=np.double)
plot(hlog,'+')
xlabel('Iteration Count $[MCS/dipole]$')
ylabel(r'System Energy $[\Delta J]$')
title('Energy evolution ' + labeler(experiment) )
def h_log_plot(filename):
"""Plots the energy evolution of the experiment"""
experiment = get_label(filename)
with open(filename, 'rb') as datf:
hlog = np.fromfile(datf, dtype=np.double)
plot(hlog, '+')
xlabel('Iteration Count $[MCS/dipole]$')
ylabel(r'System Energy $[\Delta J]$')
title('Energy evolution ' + labeler(experiment))
def required_simulations(numexps, experiment_label):
"""Calculate the number of needed remaining simulations in order
to reach the required number"""
filename = 'log_pol_' + experiment_label + '.dat'
try:
size = path.getsize(filename)
except OSError:
return numexps
experiment = get_label(filename)
thermostat = build_temp(experiment)
count = size / 8 / experiment['Eiter'] / thermostat.size
if int(count) == count:
if numexps - count > 0:
return numexps - int(count)
else:
return 0
else:
remove(filename)
return numexps
def required_simulations(numexps, experiment_label):
"""Calculate the number of needed remaining simulations in order
to reach the required number"""
filename = 'log_pol_' + experiment_label + '.dat'
try:
size = path.getsize(filename)
except OSError:
return numexps
experiment = get_label(filename)
thermostat = build_temp(experiment)
count = size/8/experiment['Eiter']/thermostat.size
if int(count) == count:
if numexps - count > 0:
return numexps - int(count)
else:
return 0
else:
remove(filename)
return numexps
