def get_ratios(self, choice=0):
"""
Saves the dependence of transition energies ratio
on parameter x to file.
"""
peak_data = 'energies' if choice == 0 else 'intensities'
levels_number = 7
parameters = {
'w': self.llw_parameters['w'],
}
ratio_file_name = self.get_file_name(data_name=f'ratios_{peak_data}',
parameters=parameters)
peak_file_name = self.get_file_name(data_name=peak_data,
parameters=parameters)
PathProcessor(ratio_file_name).remove_if_exists()
with OpenedFile(ratio_file_name, mode='a') as ratio_file:
with OpenedFile(peak_file_name) as peak_file:
for line in peak_file:
line = line.rstrip('\n')
peak_row = [float(energy) for energy in line.split('\t')]
for _ in range(len(peak_row), levels_number):
peak_row.append(0)
ratios = [peak_row[0]]
for low in range(1, levels_number):
for high in range(low + 1, levels_number):
if peak_row[low] == 0:
ratios.append(0)
else:
ratios.append(peak_row[high] / peak_row[low])
write_row(ratio_file, ratios)
def save_spectra_with_one_temperature(
self,
gamma: float,
temperature: float,
):
"""
Saves inelastic neutron scattering spectra
at specified temperature to file.
"""
energies = linspace(-5, 30, 10001)
spectrum = self.get_spectrum(
energies=energies,
width_dict={'gamma': gamma},
temperature=temperature,
)
file_name = self.get_file_name(data_name='spectra',
parameters={
**self.llw_parameters,
'gamma': gamma,
'T': temperature,
})
PathProcessor(file_name).remove_if_exists()
with OpenedFile(file_name, mode='a') as file:
for index, energy in enumerate(energies):
write_row(file, (energy, spectrum[index]))
def save_spectra_with_many_temperatures(
self,
gamma: float,
temperatures,
):
"""
Saves inelastic neutron scattering spectra
at several specified temperatures to file.
"""
lines = {}
parameters = {
**self.llw_parameters,
'gamma': gamma,
}
data = {
'energies': [],
}
for t_number, temperature in enumerate(temperatures):
data[temperature] = []
parameters['T'] = temperature
file_name = self.get_file_name(
data_name='spectra',
parameters=parameters,
)
with OpenedFile(file_name) as file:
lines[temperature] = list(file)
for index, line in enumerate(lines[temperature]):
row = line.split('\t')
if t_number == 0:
data['energies'].append(float(row[0]))
data[temperature].append(float(row[1]))
del parameters['T']
file_name = self.get_file_name(
data_name='spectra',
parameters=parameters,
)
PathProcessor(file_name).remove_if_exists()
with OpenedFile(file_name, mode='a') as file:
for index, _ in enumerate(data['energies']):
write_row(file, row=[val[index] for key, val in data.items()])
return data
def save_to_file(self):
"""Saves parameters of the current object to file."""
saved_object = {
'crystal': self.material.crystal,
'rare_earth': self.material.rare_earth.name,
'parameters': self.parameters,
'magnet_field': self.magnet_field,
}
with OpenedFile(self.file_name, mode='w') as file:
dump(saved_object, file, indent=4, sort_keys=True)
def save_intensities(self):
"""
Saves temperature dependence of magnetic susceptibilities to file.
"""
temperatures = linspace(0, 200, 1001)
file_name = self.get_file_name(
data_name='intensities_on_temperature', )
PathProcessor(file_name).remove_if_exists()
with OpenedFile(file_name, mode='a') as file:
for _, temperature in enumerate(temperatures):
peaks = self.get_peaks(temperature=temperature)
intensities = [peak[1] for peak in peaks if peak[0] >= 0]
row = [temperature] + intensities
write_row(file, row)
def save_peak_dat(self, number_of_intervals: int, choice=0):
"""
Saves the dependence of transition energies
or intensities on parameter x to file.
"""
file_name = self.get_file_name(
data_name='energies' if choice == 0 else 'intensities')
PathProcessor(file_name).remove_if_exists()
print(f'Saving of {"energies" if choice == 0 else "intensities"} '
f'datafiles will take some time...')
with OpenedFile(file_name, mode='a') as file:
for x_parameter in linspace(-1, 1, number_of_intervals + 1):
self.llw_parameters['x'] = x_parameter
row = (self.get_energies()
if choice == 0 else self.get_intensities())
write_row(file, (x_parameter, *row))
def find_cross(
self,
experimental_value: float,
experimental_energy: float,
accuracy=0.005,
):
"""Returns points of cross experimental and calculated curves,
recalculated with correct value of W."""
points = []
for w_parameter in (
abs(self.llw_parameters['w']),
-abs(self.llw_parameters['w']),
):
self.llw_parameters['w'] = w_parameter
ratio_file_name = self.get_file_name(
data_name='ratios_energies',
parameters={'w': w_parameter},
)
with OpenedFile(ratio_file_name) as ratio_file:
for line in ratio_file:
line = line.rstrip('\n')
numbers = [float(number) for number in line.split('\t')]
if any(
abs(experimental_value - value) < accuracy
for value in numbers[1:]):
points = self.check_ratios(
numbers=numbers,
points=points,
experimental_value=experimental_value,
accuracy=accuracy)
for index, point in enumerate(points):
self.llw_parameters['x'] = point.x
self.llw_parameters['w'] = point.w
level = int(point.ratio_name[-2]) - 1
old_energy = self.get_energies()[level]
new_w = experimental_energy / old_energy
new_w = -new_w if self.llw_parameters['w'] < 0 else new_w
points[index] = CrossPoint(
w=new_w,
rare_earth=point.rare_earth,
x=point.x,
difference=point.difference,
ratio_name=point.ratio_name,
)
self.llw_parameters = {'w': points[index].w, 'x': points[index].x}
return points
def save_susceptibility(self):
"""
Saves temperature dependence of magnetic susceptibilities to file.
"""
temperatures = linspace(0.1, 100.0, 300)
common_file_name = self.get_file_name(data_name='susceptibilities', )
chi_curie, chi_van_vleck, chi = self.get_chi_dependence(temperatures)
for axis in ('z', 'x', 'total'):
file_name = common_file_name.replace('.dat', f'_chi_{axis}.dat')
PathProcessor(file_name).remove_if_exists()
with OpenedFile(file_name, mode='a') as file:
row = ['T(Kelvin)']
if axis in ('z', 'x'):
row += [
f'chi_curie_{axis}',
f'chi_van_vleck_{axis}',
f'chi_{axis}',
]
else:
row += [
'chi_total',
'inverse_chi',
]
write_row(file, row)
for i, temperature in enumerate(temperatures):
row = [temperature]
if axis in ('z', 'x'):
row += [
chi_curie[axis][i],
chi_van_vleck[axis][i],
chi[axis][i],
]
else:
row += [
chi['total'][i],
chi['inverse'][i],
]
write_row(file, row)
def load_data(self):
"""Loads CEF object from file"""
with OpenedFile(self.file_name) as file:
self.__dict__.update(load(file))