########################################### rms_spectrum = rms_error_spectrum(lamda_list = lamda_list, nk_f = fit_nk_f, spectrum_list_generator = spectrum_list_generator, parameter_list_generator = parameter_list_generator) net_rms = sqrt(mean(square(array(rms_spectrum)))) reducible_error_spectrum, irreducible_error_spectrum = reducible_rms_error_spectrum(lamda_list= lamda_list, nk_f = fit_nk_f, spectrum_list_generator = spectrum_list_generator, parameter_list_generator = parameter_list_generator) rms_spectrum_fine = rms_error_spectrum(lamda_list = lamda_fine, nk_f = fit_nk_f, spectrum_list_generator = spectrum_list_generator, parameter_list_generator = parameter_list_generator) net_rms_fine = sqrt(mean(square(array(rms_spectrum_fine)))) reducible_error_spectrum_fine, irreducible_error_spectrum_fine = reducible_rms_error_spectrum(lamda_list= lamda_fine, nk_f = fit_nk_f, spectrum_list_generator = spectrum_list_generator, parameter_list_generator = parameter_list_generator) #'Non-Uniform $\lambda$ Points' #'Uniform Fine $\lambda$ Grid' error_plot(lamda_list = lamda_list, rms_spectrum = rms_spectrum, adaptation_threshold = -1.0, adaptation_threshold_min = -1.0, adaptation_threshold_max = -1.0, reducible_error_spectrum = reducible_error_spectrum, lamda_fine = lamda_fine, rms_spectrum_fine = rms_spectrum_fine, reducible_error_spectrum_fine = reducible_error_spectrum_fine, title_string = 'Non-Uniform Net RMS: %f%%\nUniform Fine Net RMS: %f%%' % (net_rms*100, net_rms_fine*100), file_name = data_directory+'final_error_spectrum_fine.pdf', zoom_window = [], show_plots = True ) if show_plots: show()
def error_adaptive_iterative_fit(
nk_f_guess,
TR_pair_list_generator,
parameter_list_generator,
lamda_min,
lamda_max,
dlamda_min,
dlamda_max,
delta_weight=0.1,
tolerance=1e-5,
adaptation_threshold_max=0.01,
adaptation_threshold_min=0.0005,
max_passes=0,
extra_passes=0,
lamda_list=[],
use_reducible_error=True,
reuse_mode=False,
KK_compliant=False,
interpolation_type='cubic',
zero_weight_extra_pass=False,
data_directory='TRANK_nk_fit/',
method='least_squares',
verbose=True,
make_plots=True,
show_plots=True,
nk_spectrum_file_format='TRANK_nk_pass_%i.pdf',
rms_spectrum_file_format='rms_spectrum_pass_%i.pdf'):
from TRANK import (fit_TRA_nk_sqr, fit_TRA_nk_sqr_KK_compliant,
rms_TRA_error_spectrum,
reducible_rms_TRA_error_spectrum, nk_plot, error_plot,
try_mkdir)
from time import time
from numpy import floor, log2, ceil, linspace, diff, sqrt, mean, array, savetxt, percentile
try_mkdir(data_directory)
if show_plots:
from matplotlib.pylab import show
if reuse_mode == False: #picks lambda points accordingly
ncoarse = ceil((lamda_max - lamda_min) / dlamda_max)
dlamda_max = (lamda_max - lamda_min) / ncoarse
lamda_list = linspace(lamda_min, lamda_max, ncoarse + 1)
#print(lamda_list)
power_of_2 = int(round(log2(dlamda_max / dlamda_min)))
#print(log2(dlamda_max/dlamda_min), power_of_2)
dlamda_min = dlamda_max / (2**power_of_2)
lamda_fine = linspace(lamda_min, lamda_max,
ncoarse * (2**power_of_2) + 1)
if max_passes == 0:
passes = int(power_of_2) + 1
else:
passes = int(max_passes)
else:
dlamda_min_found = min(diff(lamda_list))
power_of_2 = int(round(log2(dlamda_min_found / dlamda_min)))
#print( log2(dlamda_min_found/dlamda_min) )
dlamda_min = dlamda_min_found / (2**power_of_2)
#print ('dlamda_min', dlamda_min)
nfine = ceil((lamda_max - lamda_min) / dlamda_min)
#print ('nfine', nfine)
lamda_fine = linspace(lamda_min, lamda_max, nfine + 1)
#print ('lamda_fine', lamda_fine)
if max_passes == 0:
passes = max(int(power_of_2) + 1,
2) # this makes sure that it runs on restart!
else:
passes = int(max_passes)
if zero_weight_extra_pass: # this will fail if the num new points conidtion is met
passes += 1
fit_nk_f = nk_f_guess
print('dlamda_max:', dlamda_max)
print('dlamda_min:', dlamda_min)
num_new_points = len(lamda_list)
total_iteration_time = 0.0
pass_number = 1
while pass_number <= passes and num_new_points > 0:
print('-----------> Pass %i/%i' % (pass_number, passes))
print('--> Fitting %i Points' % len(lamda_list))
# here we build the inputs for the fitter
inputs = dict(lamda_list=lamda_list,
TR_pair_list_generator=TR_pair_list_generator,
parameter_list_generator=parameter_list_generator,
nk_f_guess=fit_nk_f,
delta_weight=delta_weight,
tolerance=tolerance,
interpolation_type=interpolation_type,
method=method)
t0 = time()
if KK_compliant:
inputs.update(dict(lamda_fine=lamda_fine))
fit_nk_f = fit_TRA_nk_sqr_KK_compliant(**inputs) # <-----
else:
fit_nk_f = fit_TRA_nk_sqr(**inputs) # <-----
pass_time = time() - t0
total_iteration_time += pass_time
print('Pass Time: %.1f seconds' % pass_time)
rms_spectrum = rms_TRA_error_spectrum(
lamda_list=lamda_list,
nk_f=fit_nk_f,
TR_pair_list_generator=TR_pair_list_generator,
parameter_list_generator=parameter_list_generator)
net_rms = sqrt(mean(array(rms_spectrum)**2))
max_rms = max(rms_spectrum)
rms_spectrum_fine = rms_TRA_error_spectrum(
lamda_list=lamda_fine,
nk_f=fit_nk_f,
TR_pair_list_generator=TR_pair_list_generator,
parameter_list_generator=parameter_list_generator)
net_rms_fine = sqrt(mean(array(rms_spectrum_fine)**2))
### saving the pass data
nk = fit_nk_f(lamda_list)
savetxt(
data_directory + 'fit_nk.txt',
array([lamda_list, nk.real, nk.imag,
array(rms_spectrum) * 100.0]).T)
if use_reducible_error:
reducible_error_spectrum, irreducible_error_spectrum = reducible_rms_TRA_error_spectrum(
lamda_list=lamda_list,
nk_f=fit_nk_f,
TR_pair_list_generator=TR_pair_list_generator,
parameter_list_generator=parameter_list_generator)
adaptation_threshold = max(
min(percentile(reducible_error_spectrum, 85),
adaptation_threshold_max), adaptation_threshold_min)
else:
reducible_error_spectrum = []
adaptation_threshold = max(
min(percentile(rms_spectrum, 85), adaptation_threshold_max),
adaptation_threshold_min)
print('Fine Grid Net RMS Error: %f %%' % (net_rms_fine * 100))
print('--> Net RMS Error: %f %%' % (net_rms * 100))
print('--> Adaptation Threshold: %f %%' % (adaptation_threshold * 100))
if make_plots:
err_fig = error_plot(
lamda_list=lamda_list,
rms_spectrum=rms_spectrum,
adaptation_threshold=adaptation_threshold,
adaptation_threshold_min=adaptation_threshold_min,
adaptation_threshold_max=adaptation_threshold_max,
reducible_error_spectrum=reducible_error_spectrum,
file_name=data_directory +
rms_spectrum_file_format % pass_number,
title_string='Pass %i: Net RMS Error = %.3f %%' %
(pass_number, net_rms * 100),
show_plots=show_plots)
nk_fig = nk_plot(lamda_list=lamda_list,
lamda_fine=lamda_fine,
nkf=fit_nk_f,
file_name=data_directory +
nk_spectrum_file_format % pass_number,
title_string='TRANK Pass %i' % pass_number,
show_nodes=True,
show_plots=show_plots)
if show_plots:
show()
if use_reducible_error:
adaptation_spectrum = reducible_error_spectrum
else:
adaptation_spectrum = rms_spectrum
############ adaptation
new_lamda_list = []
#adaptation_threshold = max(rms_spectrum )/2.0
for i in range(len(lamda_list) - 1):
if (adaptation_spectrum[i] > adaptation_threshold) or (
adaptation_spectrum[i + 1] >
adaptation_threshold): # should we refine?
if (
lamda_list[i + 1] - lamda_list[i]
) > dlamda_min: # if the gap is bigger than the minimum, then it is allowed to refine
new_lamda = (lamda_list[i] + lamda_list[i + 1]) / 2.0
new_lamda_list.append(new_lamda)
#### now we combine the new points with the old
num_new_points = len(new_lamda_list)
print('New Points:', new_lamda_list)
print('--> Points Added: ', num_new_points)
lamda_list = sorted(new_lamda_list + list(lamda_list))
#### doing the stuff for the last extra pass if there is one
if zero_weight_extra_pass:
if (
pass_number + 1
) == passes: # normal zero_weight_extra_pass , just finished second to last pass
delta_weight = 0.0
tolerance = 1e-8
num_new_points = 1 # jury rig it so it continues regardless of state of convergence
pass_number += 1
elif num_new_points == 0 and pass_number < passes: # test if terminates early, but still needs that extra pass
delta_weight = 0.0
tolerance = 1e-8
num_new_points = 1 # jury rig it so it continues regardless of state of convergence
pass_number = passes # skip to last passes
print(
'--> Skipping to zero weight extra pass due to early conidtion statisfaction'
)
else:
pass_number += 1
print('Total Iterating Time: %.1f seconds' % total_iteration_time)
nk = fit_nk_f(lamda_fine)
savetxt(
data_directory + 'fit_nk_fine.txt',
array([lamda_fine, nk.real, nk.imag,
array(rms_spectrum_fine) * 100.0]).T)
return fit_nk_f
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator)
rms_spectrum_fine = rms_error_spectrum(
lamda_list=lamda_fine,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator)
reducible_error_spectrum_fine, irreducible_error_spectrum_fine = reducible_rms_error_spectrum(
lamda_list=lamda_fine,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator)
error_plot(lamda_list=lamda_list,
rms_spectrum=rms_spectrum,
adaptation_threshold=-1.0,
adaptation_threshold_min=-1.0,
adaptation_threshold_max=-1.0,
reducible_error_spectrum=reducible_error_spectrum,
lamda_fine=lamda_fine,
rms_spectrum_fine=rms_spectrum_fine,
reducible_error_spectrum_fine=reducible_error_spectrum_fine,
title_string='',
file_name=data_directory + 'final_error_spectrum_fine.pdf',
zoom_window=[],
show_plots=True)
if show_plots: show()
def error_adaptive_iterative_fit_spectra(
nk_f_guess,
spectrum_list_generator,
parameter_list_generator,
lamda_min,
lamda_max,
dlamda_min,
dlamda_max,
delta_weight=0.1,
tolerance=1e-5,
k_weight_fraction=1.0,
adaptation_threshold_max=0.05,
adaptation_threshold_min=0.0005,
adaptation_percentile=85,
max_passes=0,
lamda_list=[],
use_reducible_error=True,
reuse_mode=False,
KK_compliant=False,
use_free_drude=False,
return_drude_params=False,
sigma_bar0_guess=0.0,
lamda_tau_guess=0.0,
epsilon_f1p_guess=0.0,
interpolation_type='cubic',
no_negative=True,
interpolate_to_fine_grid_at_end=True,
threads=0,
delete_low_error_points=False,
max_points=30,
zero_weight_extra_pass=False,
data_directory='TRANK_nk_fit/',
method='least_squares',
verbose=True,
write_nk_files=True,
make_plots=True,
show_plots=True,
nk_spectrum_file_format='TRANK_nk_pass_%i.pdf',
rms_spectrum_file_format='rms_spectrum_pass_%i.pdf'):
from TRANK import (fit_spectra_nk_sqr, fit_spectra_nk_sqr_KK_compliant,
fit_spectra_nk_sqr_drude_KK_compliant,
rms_error_spectrum, reducible_rms_error_spectrum,
nk_plot, error_plot, try_mkdir)
from TRANK import compute_coarse_and_fine_grid
from time import time
from numpy import floor, log2, ceil, linspace, diff, sqrt, mean, array, savetxt, percentile, argsort
from copy import deepcopy
if write_nk_files or make_plots: try_mkdir(data_directory)
if show_plots:
from matplotlib.pylab import show
if reuse_mode == False: #picks lambda points accordingly
lamda_list, lamda_fine = compute_coarse_and_fine_grid(
dlamda_max, dlamda_min, lamda_max, lamda_min)
dlamda_min = lamda_fine[1] - lamda_fine[0]
dlamda_max = lamda_list[1] - lamda_list[0]
power_of_2 = int(round(log2(dlamda_max / dlamda_min)))
if max_passes == 0:
passes = int(power_of_2) + 1
else:
passes = int(max_passes)
else:
lamda_coarse, lamda_fine = compute_coarse_and_fine_grid(
dlamda_max, dlamda_min, lamda_max, lamda_min)
# Determines the fine grid based on the smallest delta lambda you have
dlamda_min_found = min(diff(lamda_list))
power_of_2 = int(round(log2(dlamda_min_found / dlamda_min)))
#print( log2(dlamda_min_found/dlamda_min) )
if False: # in the past it made sense to retrive the dlamda_min and max from data
dlamda_min = dlamda_min_found / (
2**power_of_2
) # finds power of two spacing to match your dlamda_min
dlamda_max = dlamda_max_found = max(diff(lamda_list))
if max_passes == 0:
# this part guesses how many passes are required to reach the finest grid level
passes = max(int(power_of_2) + 1,
2) # this makes sure that it runs on restart!
else:
passes = int(max_passes)
if zero_weight_extra_pass: # this will fail if the num new points conidtion is met
passes += 1
fit_nk_f = nk_f_guess
print('dlamda_max: ', dlamda_max)
print('dlamda_min: ', dlamda_min)
print('delta_weight:', delta_weight)
lamda_tau, sigma_bar0, epsilon_f1p = lamda_tau_guess, sigma_bar0_guess, epsilon_f1p_guess
# literally jury rigging the conidtion so it starts the loop, ugly, but cleaner than the alternatives
num_new_points = len(lamda_list)
total_iteration_time = 0.0
pass_number = 1
new_lamda_list = [] # we add no new lamda points for the first pass
indicies_to_delete = []
while pass_number <= passes and num_new_points > 0:
## delete pointless low error points
if delete_low_error_points and len(indicies_to_delete) > 0:
print('Deleted Points:', array(lamda_list)[indicies_to_delete])
for index in indicies_to_delete:
lamda_list.pop(index)
## add new lamda points from last pass, does nothing if it is the first pass
lamda_list = sorted(new_lamda_list + list(lamda_list))
if pass_number > 1:
print('New Points:', new_lamda_list)
print('--> Points Added: ', num_new_points)
print('-----------> Pass %i/%i' % (pass_number, passes))
print('--> Fitting %i Points' % len(lamda_list))
# here we build the inputs for the fitter
inputs = dict(lamda_list=lamda_list,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator,
nk_f_guess=fit_nk_f,
delta_weight=delta_weight,
tolerance=tolerance,
no_negative=no_negative,
k_weight_fraction=k_weight_fraction,
interpolation_type=interpolation_type,
method=method,
threads=threads)
# now we use the inputs
t0 = time()
if use_free_drude:
inputs.update(
dict(sigma_bar0_guess=sigma_bar0,
lamda_tau_guess=lamda_tau,
epsilon_f1p_guess=epsilon_f1p))
fit_nk_f, lamda_tau, sigma_bar0, epsilon_f1p = fit_spectra_nk_sqr_drude_KK_compliant(
**inputs)
else:
if KK_compliant:
#inputs.update(dict(lamda_fine = lamda_fine))
fit_nk_f = fit_spectra_nk_sqr_KK_compliant(**inputs) # <-----
else:
fit_nk_f = fit_spectra_nk_sqr(**inputs) # <-----
pass_time = time() - t0
total_iteration_time += pass_time
print('Pass Time: %.1f seconds' % pass_time)
rms_spectrum = rms_error_spectrum(
lamda_list=lamda_list,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator,
threads=threads)
net_rms = sqrt(mean(array(rms_spectrum)**2))
max_rms = max(rms_spectrum)
rms_spectrum_fine = rms_error_spectrum(
lamda_list=lamda_fine,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator,
threads=threads)
net_rms_fine = sqrt(mean(array(rms_spectrum_fine)**2))
nk = fit_nk_f(lamda_list)
if use_reducible_error == False:
reducible_error_spectrum = []
adaptation_threshold = max(
min(percentile(rms_spectrum, adaptation_percentile),
adaptation_threshold_max), adaptation_threshold_min)
if write_nk_files:
savetxt(
data_directory + 'fit_nk.txt',
array([
lamda_list, nk.real, nk.imag,
array(rms_spectrum) * 100.0
]).T)
else:
reducible_error_spectrum, irreducible_error_spectrum = reducible_rms_error_spectrum(
lamda_list=lamda_list,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator,
threads=threads)
adaptation_threshold = max(
min(
percentile(reducible_error_spectrum,
adaptation_percentile),
adaptation_threshold_max), adaptation_threshold_min)
if write_nk_files:
savetxt(
data_directory + 'fit_nk.txt',
array([
lamda_list, nk.real, nk.imag,
array(rms_spectrum) * 100.0,
array(reducible_error_spectrum) * 100
]).T)
print('Fine Grid Net RMS Error: %f %%' % (net_rms_fine * 100))
print('--> Net RMS Error: %f %%' % (net_rms * 100))
print('--> Adaptation Threshold: %f %%' % (adaptation_threshold * 100))
if make_plots:
err_fig = error_plot(
lamda_list=lamda_list,
rms_spectrum=rms_spectrum,
adaptation_threshold=adaptation_threshold,
adaptation_threshold_min=adaptation_threshold_min,
adaptation_threshold_max=adaptation_threshold_max,
reducible_error_spectrum=reducible_error_spectrum,
file_name=data_directory +
rms_spectrum_file_format % pass_number,
title_string=
'Pass %i\nNon-Uniform RMS Error = %.3f %%\nUniform Fine RMS Error = %.3f %%'
% (pass_number, net_rms * 100, net_rms_fine * 100),
show_plots=show_plots)
nk_fig = nk_plot(lamda_list=lamda_list,
lamda_fine=lamda_fine,
nkf=fit_nk_f,
file_name=data_directory +
nk_spectrum_file_format % pass_number,
title_string='TRANK Pass %i' % pass_number,
show_nodes=True,
show_plots=show_plots)
if show_plots:
show()
############ adaptation
if use_reducible_error:
adaptation_spectrum = reducible_error_spectrum
else:
adaptation_spectrum = rms_spectrum
refinement_method = 'near_worst'
#### with our adaptation selection method set, we find new points
if refinement_method == 'near_worst':
new_lamda_list = []
for i in range(len(lamda_list) - 1):
if (adaptation_spectrum[i] > adaptation_threshold) or (
adaptation_spectrum[i + 1] >
adaptation_threshold): # should we refine?
if (
lamda_list[i + 1] - lamda_list[i]
) > dlamda_min: # if the gap is bigger than the minimum, then it is allowed to refine
new_lamda = (lamda_list[i] + lamda_list[i + 1]) / 2.0
new_lamda_list.append(new_lamda)
elif refinement_method == 'interpolate_and_check_all':
test_lamda_list = []
for i in range(len(lamda_list) - 1):
if (
lamda_list[i + 1] - lamda_list[i]
) > dlamda_min: # if the gap is bigger than the minimum, then it is allowed to refine
test_lamda_list.append(
(lamda_list[i] + lamda_list[i + 1]) / 2.0)
if use_reducible_error:
test_error_spectrum, test_irreducible_error_spectrum = reducible_rms_error_spectrum(
lamda_list=test_lamda_list,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator,
threads=threads)
else:
test_error_spectrum = rms_error_spectrum(
lamda_list=test_lamda_list,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator,
threads=threads)
#sorted_indices = argsort(test_error_spectrum)
new_lamda_list = []
for i in range(len(test_lamda_list)):
if (test_error_spectrum[i] > adaptation_threshold):
new_lamda_list.append(test_lamda_list[i])
#### we combine the new points with the old at the start of the next pass
### this is important to have here for the termination condition
num_new_points = len(new_lamda_list)
############ adaptation
if delete_low_error_points:
if ((num_new_points + len(lamda_list)) > max_points):
n_delete = num_new_points + len(lamda_list) - max_points
sorted_indices = argsort(adaptation_spectrum)
### remove edge indices
sorted_indices_without_edge_values = list(sorted_indices)
sorted_indices_without_edge_values.remove(0)
sorted_indices_without_edge_values.remove(
len(adaptation_spectrum) - 1)
# now we remove any that would make a gap that is too large
for index_index in range(
len(sorted_indices_without_edge_values) - 1, -1, -1):
index_to_check = sorted_indices_without_edge_values[
index_index]
if (lamda_list[index_to_check + 1] -
lamda_list[index_to_check - 1]) > dlamda_max:
del sorted_indices_without_edge_values[
index_index] # we can't consider it, would make a large gap
indicies_to_delete = sorted_indices_without_edge_values[
0:n_delete]
indicies_to_delete.sort(reverse=True)
#### doing the stuff for the last extra pass if there is one
if zero_weight_extra_pass:
if (
pass_number + 1
) == passes: # normal zero_weight_extra_pass , just finished second to last pass
delta_weight = 0.0
tolerance = 1e-8
num_new_points = 1 # jury rig it so it continues regardless of state of convergence
pass_number += 1
elif num_new_points == 0 and pass_number < passes: # test if terminates early, but still needs that extra pass
delta_weight = 0.0
tolerance = 1e-8
num_new_points = 1 # jury rig it so it continues regardless of state of convergence
pass_number = passes # skip to last passes
print(
'--> Skipping to extra pass due to early conidtion statisfaction'
)
else:
pass_number += 1
print('Total Iterating Time: %.1f seconds' % total_iteration_time)
if interpolate_to_fine_grid_at_end and write_nk_files:
print('Interpolating to fine grid and saving...')
nk = fit_nk_f(lamda_fine)
if use_reducible_error == False:
savetxt(
data_directory + 'fit_nk_fine.txt',
array([
lamda_fine, nk.real, nk.imag,
array(rms_spectrum_fine) * 100.0
]).T)
else:
reducible_error_spectrum_fine, irreducible_error_spectrum = reducible_rms_error_spectrum(
lamda_list=lamda_fine,
nk_f=fit_nk_f,
spectrum_list_generator=spectrum_list_generator,
parameter_list_generator=parameter_list_generator,
threads=threads)
savetxt(
data_directory + 'fit_nk_fine.txt',
array([
lamda_fine, nk.real, nk.imag,
array(rms_spectrum_fine) * 100.0,
array(reducible_error_spectrum_fine) * 100.0
]).T)
if use_free_drude and return_drude_params:
return fit_nk_f, lamda_list, lamda_tau, sigma_bar0, epsilon_f1p
else:
return fit_nk_f, lamda_list
def error_adaptive_iterative_fit_spectra(
nk_f_guess,
spectrum_list_generator,
parameter_list_generator,
lamda_min,
lamda_max,
dlamda_min,
dlamda_max,
delta_weight = 0.1, tolerance = 1e-5, k_weight_fraction = 1.0,
adaptation_threshold_max = 0.05, adaptation_threshold_min = 0.0005, adaptation_percentile = 85,
max_passes = 0,
lamda_list = [],
use_reducible_error = True,
reuse_mode = False,
KK_compliant = False,
interpolation_type = 'cubic',
no_negative = True,
interpolate_to_fine_grid_at_end = True,
threads = 0,
delete_low_error_points = False,
max_points = 30,
zero_weight_extra_pass = False, data_directory ='TRANK_nk_fit/', method = 'least_squares', verbose = True, write_nk_files = True,
make_plots = True, show_plots = True, #nk_spectrum_file_format = 'TRANK_nk_pass_%i.pdf',
#rms_spectrum_file_format = 'rms_spectrum_pass_%i.pdf' ,
Gui_mode=False,
fig=None,
fig2=None,
fig3=None,
TB1=None,
input_data=None,
test_setup=None,
QCoreApplication=None,
if_e=False
):
from TRANK import (fit_spectra_nk_sqr, fit_spectra_nk_sqr_KK_compliant,
rms_error_spectrum, reducible_rms_error_spectrum, nk_plot, error_plot, try_mkdir)
from TRANK import compute_coarse_and_fine_grid
from time import time
from numpy import floor, log2, ceil, linspace, diff, sqrt, mean, array, savetxt, percentile, argsort
#from copy import deepcopy
if write_nk_files or make_plots: try_mkdir(data_directory)
#if show_plots:
# from matplotlib.pylab import show
error_axes=[] #store axes and present them when called
nk_axes=[]
error_ax=None
nax=None
kax=None
fna_rms_spectrum=[]
fna_irr_rms_spectrum=[]
if reuse_mode == False: #picks lambda points accordingly
lamda_list, lamda_fine = compute_coarse_and_fine_grid(dlamda_max, dlamda_min, lamda_max, lamda_min)
dlamda_min = lamda_fine[1]-lamda_fine[0]
dlamda_max = lamda_list[1]-lamda_list[0]
power_of_2 = int(round( log2(dlamda_max/dlamda_min) ))
if max_passes == 0:
passes = int(power_of_2) + 1
else:
passes = int(max_passes)
else:
lamda_coarse, lamda_fine = compute_coarse_and_fine_grid(dlamda_max, dlamda_min, lamda_max, lamda_min)
# Determines the fine grid based on the smallest delta lambda you have
dlamda_min_found = min(diff(lamda_list))
power_of_2 = int(round( log2(dlamda_min_found/dlamda_min) ))
#print( log2(dlamda_min_found/dlamda_min) )
if False: # in the past it made sense to retrive the dlamda_min and max from data
dlamda_min = dlamda_min_found/(2**power_of_2) # finds power of two spacing to match your dlamda_min
dlamda_max = dlamda_max_found = max(diff(lamda_list))
if max_passes == 0:
# this part guesses how many passes are required to reach the finest grid level
passes = max( int(power_of_2) + 1, 2) # this makes sure that it runs on restart!
else:
passes = int(max_passes)
if zero_weight_extra_pass: # this will fail if the num new points conidtion is met
passes+=1
fit_nk_f = nk_f_guess
#Print in TextEdit instead of Consol
#print ('dlamda_max:',dlamda_max )
TB1.append('dlamda_max:'+str(dlamda_max) )
#print ('dlamda_min:',dlamda_min )
TB1.append('dlamda_min:'+str(dlamda_min) )
# literally jury rigging the conidtion so it starts the loop, ugly, but cleaner than the alternatives
num_new_points = len(lamda_list)
total_iteration_time = 0.0
pass_number = 1
new_lamda_list = [] # we add no new lamda points for the first pass
indicies_to_delete = []
'''
from new_basic_setup import dyn_basic_setup
test_setup=dyn_basic_setup(thickness=input_data[0],R_dir=input_data[2],
T_dir=input_data[3])
'''
while pass_number <= passes and num_new_points > 0:
## delete pointless low error points
if delete_low_error_points and len(indicies_to_delete)>0:
#print('Deleted Points:', array(lamda_list)[indicies_to_delete])
TB1.append('Deleted Points:'+str(array(lamda_list)[indicies_to_delete]))
for index in indicies_to_delete:
lamda_list.pop(index)
## add new lamda points from last pass, does nothing if it is the first pass
#lamda_list = sorted(new_lamda_list+list(lamda_list))
if pass_number > 1:
#print('New Points:', new_lamda_list)
TB1.append('New Points:'+str(new_lamda_list))
#print('--> Points Added: ', num_new_points)
TB1.append('--> Points Added: '+str(num_new_points))
#print('-----------> Pass %i/%i' % (pass_number,passes))
TB1.append('-----------> Pass %i/%i' % (pass_number,passes))
#print('--> Fitting %i Points' % len(lamda_list))
TB1.append('--> Fitting %i Points' % len(lamda_list))
# here we build the inputs for the fitter
inputs = dict(lamda_list = lamda_list,
spectrum_list_generator = spectrum_list_generator,
parameter_list_generator = parameter_list_generator,
nk_f_guess = fit_nk_f,
delta_weight = delta_weight,
tolerance = tolerance,
no_negative = no_negative,
k_weight_fraction = k_weight_fraction,
interpolation_type = interpolation_type, method = method, threads = threads
,input_data=input_data,
test_setup=test_setup,
TB1=TB1,
)
t0 = time()
if KK_compliant:
inputs.update(dict(lamda_fine = lamda_fine))
fit_nk_f = fit_spectra_nk_sqr_KK_compliant(**inputs ) # <-----
else:
fit_nk_f = fit_spectra_nk_sqr(**inputs) # <-----
pass_time = time()-t0
total_iteration_time += pass_time
#print('Pass Time: %.1f seconds'%pass_time)
TB1.append('Pass Time: %.1f seconds'%pass_time)
#QCoreApplication.processEvents()
rms_spectrum = rms_error_spectrum(lamda_list = lamda_list,
nk_f = fit_nk_f,
spectrum_list_generator = spectrum_list_generator,
parameter_list_generator = parameter_list_generator, threads = threads,
input_data=input_data, test_setup=test_setup, get_data=True)
error_R=[]
error_T=[]
temp_rms=[]
for tu in rms_spectrum:
temp_rms.append(tu[0])
error_R.append(tu[1])
error_T.append(tu[2])
rms_spectrum=temp_rms
net_rms = sqrt( mean( array(rms_spectrum)**2 ) )
max_rms = max(rms_spectrum)
rms_spectrum_fine = rms_error_spectrum(lamda_list = lamda_fine,
nk_f = fit_nk_f,
spectrum_list_generator = spectrum_list_generator,
parameter_list_generator = parameter_list_generator, threads = threads,
input_data=input_data, test_setup=test_setup)
net_rms_fine = sqrt( mean( array(rms_spectrum_fine)**2 ) )
nk = fit_nk_f(lamda_list)
if use_reducible_error == False:
reducible_error_spectrum = []
adaptation_threshold = max( min(percentile(rms_spectrum,adaptation_percentile),adaptation_threshold_max) , adaptation_threshold_min)
if write_nk_files:
savetxt(data_directory+'fit_nk.txt',array([lamda_list, nk.real, nk.imag, array(rms_spectrum)*100.0]).T)
fna_rms_spectrum+=(array(rms_spectrum)*100).tolist()
else:
reducible_error_spectrum, irreducible_error_spectrum = reducible_rms_error_spectrum(
lamda_list = lamda_list,
nk_f = fit_nk_f,
spectrum_list_generator = spectrum_list_generator,
parameter_list_generator = parameter_list_generator, threads = threads,
input_data=input_data, test_setup=test_setup)
adaptation_threshold = max( min(percentile(reducible_error_spectrum, adaptation_percentile),adaptation_threshold_max) , adaptation_threshold_min)
if write_nk_files:
savetxt(data_directory+'fit_nk.txt',array([lamda_list, nk.real, nk.imag, array(rms_spectrum)*100.0, array(reducible_error_spectrum)*100]).T)
fna_rms_spectrum+=(array(rms_spectrum)*100).tolist()
fna_irr_rms_spectrum+=(array(irreducible_error_spectrum)*100).tolist()
#print('Fine Grid Net RMS Error: %f %%' % (net_rms_fine*100))
TB1.append('Fine Grid Net RMS Error: %f %%' % (net_rms_fine*100))
#print('--> Net RMS Error: %f %%' % (net_rms*100))
TB1.append('--> Net RMS Error: %f %%' % (net_rms*100))
#print('--> Adaptation Threshold: %f %%' % (adaptation_threshold* 100))
TB1.append('--> Adaptation Threshold: %f %%' % (adaptation_threshold* 100))
if make_plots:
if error_ax:
fig2.delaxes(error_ax)
elif fig2.gca()!=None:
for ax in fig2.axes:
fig2.delaxes(ax)
error_ax= error_plot(lamda_list = lamda_list, rms_spectrum = rms_spectrum,fig2=fig2,
adaptation_threshold = adaptation_threshold,
adaptation_threshold_min = adaptation_threshold_min,
adaptation_threshold_max = adaptation_threshold_max,
reducible_error_spectrum = reducible_error_spectrum,
#file_name = data_directory + rms_spectrum_file_format % pass_number,
title_string = 'Thickness= %.3fnm\nPass %i\nNon-Uniform RMS Error = %.3f %%\nUniform Fine RMS Error = %.3f %%' %
( float(input_data[0]),pass_number, net_rms*100, net_rms_fine*100),
show_plots = show_plots )
error_axes.append(error_ax)
a=len(error_axes)
if nax:
fig.delaxes(nax)
fig.delaxes(kax)
elif fig.gca()!=None:
for ax in fig.axes:
fig.delaxes(ax)
nax, kax= nk_plot(lamda_list = lamda_list, lamda_fine = lamda_fine,fig=fig, nkf = fit_nk_f,
#file_name = data_directory + nk_spectrum_file_format % pass_number ,
title_string='Thickness= %.3fnm\nTRANK Pass %i' % (float(input_data[0]),pass_number),
show_nodes = True, show_plots = show_plots,if_e=if_e)
nk_axes.append(nax)
nk_axes.append(kax)
sim_R=[]
real_R=[]
sim_T=[]
real_T=[]
for lamda,err_r,err_t in zip(lamda_list,error_R,error_T):
spectrum=test_setup.spectrum_list_generator(lamda)
sim_R.append(spectrum[0])
real_R.append(spectrum[0]+err_r)
sim_T.append(spectrum[-1])
real_T.append(spectrum[-1]+err_t)
if fig3.gca()!=None:
for ax in fig3.axes:
fig3.delaxes(ax)
sim_ax=fig3.add_subplot(121)
sim_ax_2=fig3.add_subplot(122)
fig3.tight_layout(pad = 0.8)
sim_ax.plot(lamda_list, sim_R, linewidth = 2.0, color = 'k', linestyle = '', marker = 'o', markersize = .4, zorder = 1)
sim_ax.plot(lamda_list, real_R, linewidth = 2.0, color = 'r', label ='n', linestyle = '-', zorder = 0.9)
fig3.subplots_adjust(top = 0.85,
bottom = 0.25,
left = 0.10,
right = 0.95,
wspace=0.5,
hspace=0.2)
sim_ax.set_xlabel('Wavelength (nm)')
sim_ax.set_ylabel('Reflectance')
sim_ax.minorticks_on()
sim_ax_2.plot(lamda_list, sim_T, linewidth = 2.0, color = 'k', linestyle = '', marker = 'o', markersize = .4, zorder = 1)
sim_ax_2.plot(lamda_list, real_T, linewidth = 2.0, color = 'r', label ='n', linestyle = '-', zorder = 0.9)
sim_ax_2.set_xlabel('Wavelength (nm)')
sim_ax_2.set_ylabel('Transmittance')
sim_ax_2.minorticks_on()
fig3.suptitle('Normal Incidence', fontsize=12,x=0.53,y=1.00)
if show_plots:
fig.canvas.draw()
fig2.canvas.draw()
fig3.canvas.draw()
#QCoreApplication.processEvents()
############ adaptation
if use_reducible_error:
adaptation_spectrum = reducible_error_spectrum
else:
adaptation_spectrum = rms_spectrum
refinement_method = 'near_worst'
#### with our adaptation selection method set, we find new points
if refinement_method == 'near_worst':
new_lamda_list = []
for i in range(len(lamda_list)-1):
if (adaptation_spectrum[i] > adaptation_threshold) or (adaptation_spectrum[i+1] > adaptation_threshold): # should we refine?
if (lamda_list[i+1] - lamda_list[i]) > dlamda_min: # if the gap is bigger than the minimum, then it is allowed to refine
new_lamda = (lamda_list[i]+lamda_list[i+1])/2.0
new_lamda_list.append( new_lamda)
elif refinement_method == 'interpolate_and_check_all':
test_lamda_list = []
for i in range(len(lamda_list)-1):
if (lamda_list[i+1] - lamda_list[i]) > dlamda_min: # if the gap is bigger than the minimum, then it is allowed to refine
test_lamda_list.append( (lamda_list[i]+lamda_list[i+1])/2.0 )
if use_reducible_error :
test_error_spectrum, test_irreducible_error_spectrum = reducible_rms_error_spectrum(
lamda_list = test_lamda_list,
nk_f = fit_nk_f,
spectrum_list_generator = spectrum_list_generator,
parameter_list_generator = parameter_list_generator, threads = threads,
input_data=input_data, test_setup=test_setup)
else:
test_error_spectrum = rms_error_spectrum(lamda_list = test_lamda_list,
nk_f = fit_nk_f,
spectrum_list_generator = spectrum_list_generator,
parameter_list_generator = parameter_list_generator, threads = threads,
input_data=input_data, test_setup=test_setup)
#sorted_indices = argsort(test_error_spectrum)
new_lamda_list = []
for i in range(len(test_lamda_list)):
if (test_error_spectrum[i] > adaptation_threshold) :
new_lamda_list.append( test_lamda_list[i])
#### we combine the new points with the old at the start of the next pass
### this is important to have here for the termination condition
num_new_points = len(new_lamda_list)
############ adaptation
if delete_low_error_points:
if ( (num_new_points + len(lamda_list)) > max_points):
n_delete = num_new_points+len(lamda_list) - max_points
sorted_indices = argsort(adaptation_spectrum)
### remove edge indices
sorted_indices_without_edge_values = list(sorted_indices)
sorted_indices_without_edge_values.remove(0)
sorted_indices_without_edge_values.remove(len(adaptation_spectrum)-1)
# now we remove any that would make a gap that is too large
for index_index in range(len(sorted_indices_without_edge_values)-1,-1,-1):
index_to_check = sorted_indices_without_edge_values[index_index]
if (lamda_list[index_to_check+1] - lamda_list[index_to_check-1]) > dlamda_max:
del sorted_indices_without_edge_values[index_index] # we can't consider it, would make a large gap
indicies_to_delete = sorted_indices_without_edge_values[0:n_delete]
indicies_to_delete.sort(reverse = True)
lamda_list = sorted(new_lamda_list+list(lamda_list))
#### doing the stuff for the last extra pass if there is one
if zero_weight_extra_pass:
if (pass_number +1) == passes: # normal zero_weight_extra_pass , just finished second to last pass
delta_weight = 0.0
tolerance = 1e-8
num_new_points = 1 # jury rig it so it continues regardless of state of convergence
pass_number += 1
elif num_new_points == 0 and pass_number < passes: # test if terminates early, but still needs that extra pass
delta_weight = 0.0
tolerance = 1e-8
num_new_points = 1 # jury rig it so it continues regardless of state of convergence
pass_number = passes # skip to last passes
#print('--> Skipping to extra pass due to early conidtion statisfaction')
TB1.append('--> Skipping to extra pass due to early conidtion statisfaction')
else:
pass_number += 1
TB1.append('Total Iterating Time: %.1f seconds'%total_iteration_time)
if interpolate_to_fine_grid_at_end and write_nk_files:
TB1.append('Interpolating to fine grid and saving...')
#QCoreApplication.processEvents()
nk = fit_nk_f(lamda_fine)
if use_reducible_error == False:
savetxt(data_directory+'fit_nk_fine.txt',array([lamda_fine, nk.real, nk.imag, array(rms_spectrum_fine)*100.0]).T)
else:
reducible_error_spectrum_fine, irreducible_error_spectrum = reducible_rms_error_spectrum(
lamda_list = lamda_fine,
nk_f = fit_nk_f,
spectrum_list_generator = spectrum_list_generator,
parameter_list_generator = parameter_list_generator, threads = threads,
input_data=input_data, test_setup=test_setup)
savetxt(data_directory+'fit_nk_fine.txt',array([lamda_fine, nk.real, nk.imag, array(rms_spectrum_fine)*100.0, array(reducible_error_spectrum_fine)*100.0 ]).T)
TB1.append('Completed!')
if Gui_mode==1:
return error_axes, nk_axes
elif Gui_mode==2:
return fna_rms_spectrum, fit_nk_f, lamda_list
elif Gui_mode==3:
return fna_irr_rms_spectrum, fit_nk_f, lamda_list
elif Gui_mode==4:
return error_axes, nk_axes,fit_nk_f, lamda_list
else:
return fit_nk_f, lamda_list