# -*- coding: utf-8 -*-
"""
This file contains models of Lorentzian fitting routines for qudi based on the lmfit package.
Copyright (c) 2021, the qudi developers. See the AUTHORS.md file at the top-level directory of this
distribution and on <https://github.com/Ulm-IQO/qudi-core/>
This file is part of qudi.
Qudi is free software: you can redistribute it and/or modify it under the terms of
the GNU Lesser General Public License as published by the Free Software Foundation,
either version 3 of the License, or (at your option) any later version.
Qudi is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License along with qudi.
If not, see <https://www.gnu.org/licenses/>.
"""
__all__ = ['ComplexLorentzian', 'DoubleLorentzian', 'Lorentzian', 'LorentzianLinear',
'TripleLorentzian', 'multiple_lorentzian', 'multiple_complex_lorentzian']
import numpy as np
from typing import Sequence
from qudi.util.fit_models.model import FitModelBase, estimator
from qudi.util.fit_models.helpers import correct_offset_histogram, smooth_data, sort_check_data
from qudi.util.fit_models.helpers import estimate_double_peaks, estimate_triple_peaks
from qudi.util.fit_models.linear import Linear
[docs]
def multiple_lorentzian(x, centers, sigmas, amplitudes):
""" Mathematical definition of the sum of multiple (physical) Lorentzian functions without any
bias.
WARNING: Iterable parameters "centers", "sigmas", and "amplitudes" must have the same length.
Parameters
----------
x : float
The independent variable to calculate lorentz(x).
centers : iterable
Iterable containing center positions for all Lorentzians.
sigmas : iterable
Iterable containing width parameters (half-width at half-maximum) for all Lorentzians.
amplitudes : iterable
Iterable containing amplitudes for all Lorentzians.
Returns
-------
float
The result given x for lorentz(x).
"""
assert len(centers) == len(sigmas) == len(amplitudes)
return sum(amp * sig ** 2 / ((x - c) ** 2 + sig ** 2) for c, sig, amp in
zip(centers, sigmas, amplitudes))
[docs]
def multiple_complex_lorentzian(x: float, centers: Sequence[float], sigmas: Sequence[float],
amplitudes: Sequence[float], thetas: Sequence[float]):
""" Mathematical definition of the sum of multiple complex Lorentzian functions without any
bias.
WARNING: Values in "thetas" must be in deg (NOT rad).
WARNING: Sequence parameters "centers", "sigmas", "amplitudes" and "thetas" must have same
length.
"""
assert len(centers) == len(sigmas) == len(amplitudes) == len(thetas)
return sum(np.exp(1j * np.deg2rad(th)) * amp * (-1j * (x - c) * sig + sig ** 2) / (
np.pi * sig * ((x - c) ** 2 + sig ** 2)) for c, sig, amp, th in
zip(centers, sigmas, amplitudes, thetas))
[docs]
class Lorentzian(FitModelBase):
"""
"""
[docs]
def __init__(self, **kwargs):
super().__init__(**kwargs)
self.set_param_hint('offset', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('amplitude', value=0., min=0., max=np.inf)
self.set_param_hint('center', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('sigma', value=0., min=0., max=np.inf)
@staticmethod
def _model_function(x, offset, center, sigma, amplitude):
return offset + multiple_lorentzian(x, (center,), (sigma,), (amplitude,))
@estimator('Peak')
def estimate_peak(self, data, x):
data, x = sort_check_data(data, x)
# Smooth data
filter_width = max(1, int(round(len(x) / 20)))
data_smoothed, _ = smooth_data(data, filter_width)
data_smoothed, offset = correct_offset_histogram(data_smoothed, bin_width=2 * filter_width)
# determine peak position
center = x[np.argmax(data_smoothed)]
# calculate amplitude
amplitude = abs(max(data_smoothed))
# according to the derived formula, calculate sigma. The crucial part is here that the
# offset was estimated correctly, then the area under the curve is calculated correctly:
numerical_integral = np.trapz(data_smoothed, x)
sigma = abs(numerical_integral / (np.pi * amplitude))
x_spacing = min(abs(np.ediff1d(x)))
x_span = abs(x[-1] - x[0])
data_span = abs(max(data) - min(data))
estimate = self.make_params()
estimate['amplitude'].set(value=amplitude, min=0, max=2 * amplitude)
estimate['sigma'].set(value=sigma, min=x_spacing, max=x_span)
estimate['center'].set(value=center, min=min(x) - x_span / 2, max=max(x) + x_span / 2)
estimate['offset'].set(
value=offset, min=min(data) - data_span / 2, max=max(data) + data_span / 2
)
return estimate
@estimator('Dip')
def estimate_dip(self, data, x):
estimate = self.estimate_peak(-data, x)
estimate['offset'].set(value=-estimate['offset'].value,
min=-estimate['offset'].max,
max=-estimate['offset'].min)
estimate['amplitude'].set(value=-estimate['amplitude'].value,
min=-estimate['amplitude'].max,
max=-estimate['amplitude'].min)
return estimate
@estimator('Peak (no offset)')
def estimate_peak_no_offset(self, data, x):
estimate = self.estimate_peak(data, x)
estimate['offset'].set(value=0, min=-np.inf, max=np.inf, vary=False)
return estimate
@estimator('Dip (no offset)')
def estimate_dip_no_offset(self, data, x):
estimate = self.estimate_dip(data, x)
estimate['offset'].set(value=0, min=-np.inf, max=np.inf, vary=False)
return estimate
[docs]
class DoubleLorentzian(FitModelBase):
""" ToDo: Document
"""
[docs]
def __init__(self, **kwargs):
super().__init__(**kwargs)
self.set_param_hint('offset', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('amplitude_1', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('amplitude_2', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('center_1', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('center_2', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('sigma_1', value=0., min=0., max=np.inf)
self.set_param_hint('sigma_2', value=0., min=0., max=np.inf)
@staticmethod
def _model_function(x, offset, center_1, center_2, sigma_1, sigma_2, amplitude_1, amplitude_2):
return offset + multiple_lorentzian(x,
(center_1, center_2),
(sigma_1, sigma_2),
(amplitude_1, amplitude_2))
@estimator('Peaks')
def estimate_peaks(self, data, x):
data, x = sort_check_data(data, x)
data_smoothed, filter_width = smooth_data(data)
leveled_data_smooth, offset = correct_offset_histogram(data_smoothed,
bin_width=2 * filter_width)
estimate, limits = estimate_double_peaks(leveled_data_smooth, x, filter_width)
params = self.make_params()
params['amplitude_1'].set(value=estimate['height'][0],
min=limits['height'][0][0],
max=limits['height'][0][1])
params['amplitude_2'].set(value=estimate['height'][1],
min=limits['height'][1][0],
max=limits['height'][1][1])
params['center_1'].set(value=estimate['center'][0],
min=limits['center'][0][0],
max=limits['center'][0][1])
params['center_2'].set(value=estimate['center'][1],
min=limits['center'][1][0],
max=limits['center'][1][1])
params['sigma_1'].set(value=estimate['fwhm'][0] / 2.3548,
min=limits['fwhm'][0][0] / 2.3548,
max=limits['fwhm'][0][1] / 2.3548)
params['sigma_2'].set(value=estimate['fwhm'][1] / 2.3548,
min=limits['fwhm'][1][0] / 2.3548,
max=limits['fwhm'][1][1] / 2.3548)
return params
@estimator('Dips')
def estimate_dips(self, data, x):
estimate = self.estimate_peaks(-data, x)
estimate['offset'].set(value=-estimate['offset'].value,
min=-estimate['offset'].max,
max=-estimate['offset'].min)
estimate['amplitude_1'].set(value=-estimate['amplitude_1'].value,
min=-estimate['amplitude_1'].max,
max=-estimate['amplitude_1'].min)
estimate['amplitude_2'].set(value=-estimate['amplitude_2'].value,
min=-estimate['amplitude_2'].max,
max=-estimate['amplitude_2'].min)
return estimate
[docs]
class TripleLorentzian(FitModelBase):
""" ToDo: Document
"""
[docs]
def __init__(self, **kwargs):
super().__init__(**kwargs)
self.set_param_hint('offset', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('amplitude_1', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('amplitude_2', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('amplitude_3', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('center_1', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('center_2', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('center_3', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('sigma_1', value=0., min=0., max=np.inf)
self.set_param_hint('sigma_2', value=0., min=0., max=np.inf)
self.set_param_hint('sigma_3', value=0., min=0., max=np.inf)
@staticmethod
def _model_function(x, offset, center_1, center_2, center_3, sigma_1, sigma_2, sigma_3,
amplitude_1, amplitude_2, amplitude_3):
return offset + multiple_lorentzian(x,
(center_1, center_2, center_3),
(sigma_1, sigma_2, sigma_3),
(amplitude_1, amplitude_2, amplitude_3))
@estimator('Peaks')
def estimate_peaks(self, data, x):
data, x = sort_check_data(data, x)
data_smoothed, filter_width = smooth_data(data)
leveled_data_smooth, offset = correct_offset_histogram(data_smoothed,
bin_width=2 * filter_width)
estimate, limits = estimate_triple_peaks(leveled_data_smooth, x, filter_width)
params = self.make_params()
params['amplitude_1'].set(value=estimate['height'][0],
min=limits['height'][0][0],
max=limits['height'][0][1])
params['amplitude_2'].set(value=estimate['height'][1],
min=limits['height'][1][0],
max=limits['height'][1][1])
params['amplitude_3'].set(value=estimate['height'][2],
min=limits['height'][2][0],
max=limits['height'][2][1])
params['center_1'].set(value=estimate['center'][0],
min=limits['center'][0][0],
max=limits['center'][0][1])
params['center_2'].set(value=estimate['center'][1],
min=limits['center'][1][0],
max=limits['center'][1][1])
params['center_3'].set(value=estimate['center'][2],
min=limits['center'][2][0],
max=limits['center'][2][1])
params['sigma_1'].set(value=estimate['fwhm'][0] / 2.3548,
min=limits['fwhm'][0][0] / 2.3548,
max=limits['fwhm'][0][1] / 2.3548)
params['sigma_2'].set(value=estimate['fwhm'][1] / 2.3548,
min=limits['fwhm'][1][0] / 2.3548,
max=limits['fwhm'][1][1] / 2.3548)
params['sigma_3'].set(value=estimate['fwhm'][2] / 2.3548,
min=limits['fwhm'][2][0] / 2.3548,
max=limits['fwhm'][2][1] / 2.3548)
return params
@estimator('Dips')
def estimate_dips(self, data, x):
estimate = self.estimate_peaks(-data, x)
estimate['offset'].set(value=-estimate['offset'].value,
min=-estimate['offset'].max,
max=-estimate['offset'].min)
estimate['amplitude_1'].set(value=-estimate['amplitude_1'].value,
min=-estimate['amplitude_1'].max,
max=-estimate['amplitude_1'].min)
estimate['amplitude_2'].set(value=-estimate['amplitude_2'].value,
min=-estimate['amplitude_2'].max,
max=-estimate['amplitude_2'].min)
estimate['amplitude_3'].set(value=-estimate['amplitude_3'].value,
min=-estimate['amplitude_3'].max,
max=-estimate['amplitude_3'].min)
return estimate
[docs]
class LorentzianLinear(FitModelBase):
"""
"""
[docs]
def __init__(self, **kwargs):
super().__init__(**kwargs)
self.set_param_hint('offset', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('slope', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('amplitude', value=0, min=-np.inf, max=np.inf)
self.set_param_hint('center', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('sigma', value=0., min=0., max=np.inf)
@staticmethod
def _model_function(x, offset, slope, center, sigma, amplitude):
x0 = (x - min(x))
return offset + x0 * slope + multiple_lorentzian(x, (center,), (sigma,), (amplitude,))
@estimator('Peak')
def estimate_peak(self, data, x):
data, x = sort_check_data(data, x)
data_span = abs(max(data) - min(data))
# Perform a normal Lorentzian peak fit and subtract the result from data
model = Lorentzian()
gauss_fit = model.fit(data, model.estimate_peak(data, x), x=x)
data_sub = data - gauss_fit.best_fit
# Perform a linear fit in subtracted data in order to estimate slope
model = Linear()
linear_fit = model.fit(data_sub, model.estimate(data_sub, x), x=x)
offset = linear_fit.params['offset'].value + min(x) * linear_fit.params['slope'].value
# Merge fit results into parameter estimates
estimate = self.make_params()
estimate['offset'].set(value=offset,
min=min(data) - data_span / 2,
max=max(data) + data_span / 2,
vary=True)
estimate['slope'].set(value=linear_fit.params['slope'].value, min=-np.inf, max=np.inf, vary=True)
estimate['amplitude'].set(value=gauss_fit.params['amplitude'].value,
min=gauss_fit.params['amplitude'].min,
max=gauss_fit.params['amplitude'].max,
vary=True)
estimate['center'].set(value=gauss_fit.params['center'].value,
min=gauss_fit.params['center'].min,
max=gauss_fit.params['center'].max,
vary=True)
estimate['sigma'].set(value=gauss_fit.params['sigma'].value,
min=gauss_fit.params['sigma'].min,
max=gauss_fit.params['sigma'].max,
vary=True)
return estimate
@estimator('Dip')
def estimate_dip(self, data, x):
estimate = self.estimate_peak(-data, x)
estimate['offset'].set(value=-estimate['offset'].value,
min=-estimate['offset'].max,
max=-estimate['offset'].min)
estimate['amplitude'].set(value=-estimate['amplitude'].value,
min=-estimate['amplitude'].max,
max=-estimate['amplitude'].min)
return estimate
[docs]
class ComplexLorentzian(FitModelBase):
""" ToDo: Implement estimators
"""
[docs]
def __init__(self, **kwargs):
super().__init__(**kwargs)
self.set_param_hint('amplitude', value=0., min=0., max=np.inf)
self.set_param_hint('center', value=0., min=-np.inf, max=np.inf)
self.set_param_hint('sigma', value=1e-15, min=0, max=np.inf)
self.set_param_hint('theta', value=0., min=-180., max=180.)
@staticmethod
def _model_function(x, center, sigma, amplitude, theta):
return multiple_complex_lorentzian(x, (center,), (sigma,), (amplitude,), (theta,))