def main(calc_self, user_comment):
"""
Protection for multiprocessing.
:param calc_self: if True, the cross-correlation will be calculated between same q-values
:param user_comment: comment to include in the filename when saving results
"""
##########################
# check input parameters #
##########################
global corr_count, current_point
assert len(
origin_qspace
) == 3, "origin_qspace should be a tuple of 3 integer pixel values"
assert type(calc_self) is bool, "unexpected type for calc_self"
assert len(q_range) > 1, "at least 2 values are needed for q_range"
print('the CCF map will be calculated for {:d} q values: '.format(
len(q_range)))
for idx in range(len(q_range)):
if calc_self:
print('q1 = {:.3f} q2 = {:.3f}'.format(q_range[idx],
q_range[idx]))
else:
print('q1 = {:.3f} q2 = {:.3f}'.format(q_range[0], q_range[idx]))
warnings.filterwarnings("ignore")
###################
# define colormap #
###################
bad_color = '1.0' # white background
colormap = gu.Colormap(bad_color=bad_color)
my_cmap = colormap.cmap
plt.ion()
###################################
# load experimental data and mask #
###################################
plt.ion()
root = tk.Tk()
root.withdraw()
file_path = filedialog.askopenfilename(
initialdir=datadir,
title="Select the 3D reciprocal space map",
filetypes=[("NPZ", "*.npz")])
data = np.load(file_path)['data']
file_path = filedialog.askopenfilename(initialdir=datadir,
title="Select the 3D mask",
filetypes=[("NPZ", "*.npz")])
mask = np.load(file_path)['mask']
print((data > hotpix_threshold).sum(), ' hotpixels masked')
mask[data > hotpix_threshold] = 1
data[np.nonzero(mask)] = np.nan
del mask
gc.collect()
file_path = filedialog.askopenfilename(initialdir=datadir,
title="Select q values",
filetypes=[("NPZ", "*.npz")])
qvalues = np.load(file_path)
qx = qvalues['qx']
qz = qvalues['qz']
qy = qvalues['qy']
del qvalues
gc.collect()
##############################################################
# calculate the angular average using mean and median values #
##############################################################
if plot_meandata:
q_axis, y_mean_masked, y_median_masked = xcca.angular_avg(
data=data,
q_values=(qx, qz, qy),
origin=origin_qspace,
nb_bins=250,
debugging=debug)
fig, ax = plt.subplots(1, 1)
ax.plot(q_axis, np.log10(y_mean_masked), 'r', label='mean')
ax.plot(q_axis, np.log10(y_median_masked), 'b', label='median')
ax.axvline(x=q_range[0],
ymin=0,
ymax=1,
color='g',
linestyle='--',
label='q_start')
ax.axvline(x=q_range[-1],
ymin=0,
ymax=1,
color='r',
linestyle=':',
label='q_stop')
ax.set_xlabel('q (1/nm)')
ax.set_ylabel('Angular average (A.U.)')
ax.legend()
plt.pause(0.1)
fig.savefig(savedir + '1D_average.png')
del q_axis, y_median_masked, y_mean_masked
##############################################################
# interpolate the data onto spheres at user-defined q values #
##############################################################
# calculate the matrix of distances from the origin of reciprocal space
distances = np.sqrt(
(qx[:, np.newaxis, np.newaxis] - qx[origin_qspace[0]])**2 +
(qz[np.newaxis, :, np.newaxis] - qz[origin_qspace[1]])**2 +
(qy[np.newaxis, np.newaxis, :] - qy[origin_qspace[2]])**2)
dq = min(qx[1] - qx[0], qz[1] - qz[0], qy[1] - qy[0])
q_int = dict() # create dictionnary
dict_fields = []
[dict_fields.append('q' + str(idx + 1))
for idx in range(len(q_range))] # ['q1', 'q2', 'q3', ...]
nb_points = []
for counter, q_value in enumerate(q_range):
indices = np.nonzero((np.logical_and((distances < q_value + dq),
(distances > q_value - dq))))
nb_voxels = indices[0].shape
print(
'\nNumber of voxels for the sphere of radius q ={:.3f} 1/nm:'.
format(q_value), nb_voxels)
qx_voxels = qx[indices[0]] # qx downstream, axis 0
qz_voxels = qz[indices[1]] # qz vertical up, axis 1
qy_voxels = qy[indices[2]] # qy outboard, axis 2
int_voxels = data[indices]
if debug:
# calculate the stereographic projection
stereo_proj, uv_labels = fu.calc_stereoproj_facet(
projection_axis=1,
radius_mean=q_value,
stereo_center=0,
vectors=np.concatenate(
(qx_voxels[:, np.newaxis], qz_voxels[:, np.newaxis],
qy_voxels[:, np.newaxis]),
axis=1))
# plot the projection from the South pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 0],
euclidian_v=stereo_proj[:, 1],
color=int_voxels,
title='Projection from the South pole'
' at q={:.3f} (1/nm)'.format(q_value),
uv_labels=uv_labels,
cmap=my_cmap)
fig.savefig(savedir + 'South pole_q={:.3f}.png'.format(q_value))
plt.close(fig)
# plot the projection from the North pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 2],
euclidian_v=stereo_proj[:, 3],
color=int_voxels,
title='Projection from the North pole'
' at q={:.3f} (1/nm)'.format(q_value),
uv_labels=uv_labels,
cmap=my_cmap)
fig.savefig(savedir + 'North pole_q={:.3f}.png'.format(q_value))
plt.close(fig)
# look for nan values
nan_indices = np.argwhere(np.isnan(int_voxels))
# remove nan values before calculating the cross-correlation function
qx_voxels = np.delete(qx_voxels, nan_indices)
qz_voxels = np.delete(qz_voxels, nan_indices)
qy_voxels = np.delete(qy_voxels, nan_indices)
int_voxels = np.delete(int_voxels, nan_indices)
# normalize the intensity by the median value (remove the influence of the form factor)
print('q={:.3f}:'.format(q_value), ' normalizing by the median value',
np.median(int_voxels))
int_voxels = int_voxels / np.median(int_voxels)
q_int[dict_fields[counter]] = np.concatenate(
(qx_voxels[:, np.newaxis], qz_voxels[:, np.newaxis],
qy_voxels[:, np.newaxis], int_voxels[:, np.newaxis]),
axis=1)
# update the number of points without nan
nb_points.append(len(qx_voxels))
print('q={:.3f}:'.format(q_value), ' removing', nan_indices.size,
'nan values,', nb_points[counter], 'remain')
del qx_voxels, qz_voxels, qy_voxels, int_voxels, indices, nan_indices
gc.collect()
del qx, qy, qz, distances, data
gc.collect()
############################################
# calculate the cross-correlation function #
############################################
cross_corr = np.empty((len(q_range), int(180 / angular_resolution), 2))
angular_bins = np.linspace(start=0,
stop=np.pi,
num=corr_count.shape[0],
endpoint=False)
start = time.time()
print("\nNumber of processors: ", mp.cpu_count())
mp.freeze_support()
for ind_q in range(len(q_range)):
pool = mp.Pool(mp.cpu_count()) # use this number of processes
if calc_self:
key_q1 = 'q' + str(ind_q + 1)
key_q2 = key_q1
print('\n' + key_q2 +
': the CCF will be calculated over {:d} * {:d}'
' points and {:d} angular bins'.format(
nb_points[ind_q], nb_points[ind_q], corr_count.shape[0]))
for ind_point in range(nb_points[ind_q]):
pool.apply_async(xcca.calc_ccf_rect,
args=(ind_point, key_q1, key_q2, angular_bins,
q_int),
callback=collect_result,
error_callback=util.catch_error)
else:
key_q1 = 'q1'
key_q2 = 'q' + str(ind_q + 1)
print('\n' + key_q2 +
': the CCF will be calculated over {:d} * {:d}'
' points and {:d} angular bins'.format(
nb_points[0], nb_points[ind_q], corr_count.shape[0]))
for ind_point in range(nb_points[0]):
pool.apply_async(xcca.calc_ccf_rect,
args=(ind_point, key_q1, key_q2, angular_bins,
q_int),
callback=collect_result,
error_callback=util.catch_error)
# close the pool and let all the processes complete
pool.close()
pool.join(
) # postpones the execution of next line of code until all processes in the queue are done.
# normalize the cross-correlation by the counter
indices = np.nonzero(corr_count[:, 1])
corr_count[indices,
0] = corr_count[indices, 0] / corr_count[indices, 1]
cross_corr[ind_q, :, :] = corr_count
# initialize the globals for the next q value
corr_count = np.zeros(
(int(180 / angular_resolution),
2)) # corr_count is declared as a global, this should work
current_point = 0
end = time.time()
print('\nTime ellapsed for the calculation of the CCF map:',
str(datetime.timedelta(seconds=int(end - start))))
#######################################
# save the cross-correlation function #
#######################################
if calc_self:
user_comment = user_comment + '_self'
else:
user_comment = user_comment + '_cross'
filename = 'CCFmap_qstart={:.3f}_qstop={:.3f}'.format(q_range[0], q_range[-1]) +\
'_res{:.3f}'.format(angular_resolution) + user_comment
np.savez_compressed(savedir + filename + '.npz',
angles=180 * angular_bins / np.pi,
q_range=q_range,
ccf=cross_corr[:, :, 0],
points=cross_corr[:, :, 1])
#######################################
# plot the cross-correlation function #
#######################################
# find the y limit excluding the peaks at 0 and 180 degrees
indices = np.argwhere(
np.logical_and((angular_bins >= 20 * np.pi / 180),
(angular_bins <= 160 * np.pi / 180)))
vmax = 1.2 * cross_corr[:, indices, 0].max()
print('Discarding CCF values with a zero counter:',
(cross_corr[:, :, 1] == 0).sum(), 'points masked')
cross_corr[(cross_corr[:, :, 1] == 0),
0] = np.nan # discard these values of the CCF
dq = q_range[1] - q_range[0]
fig, ax = plt.subplots()
plt0 = ax.imshow(
cross_corr[:, :, 0],
cmap=my_cmap,
vmin=0,
vmax=vmax,
extent=[0, 180, q_range[-1] + dq / 2,
q_range[0] - dq / 2]) # extent (left, right, bottom, top)
ax.set_xlabel('Angle (deg)')
ax.set_ylabel('q (nm$^{-1}$)')
ax.set_xticks(np.arange(0, 181, 30))
ax.set_yticks(q_range)
ax.set_aspect('auto')
if calc_self:
ax.set_title('self CCF from q={:.3f} 1/nm to q={:.3f} 1/nm'.format(
q_range[0], q_range[-1]))
else:
ax.set_title('cross CCF from q={:.3f} 1/nm to q={:.3f} 1/nm'.format(
q_range[0], q_range[-1]))
gu.colorbar(plt0, scale='linear', numticks=5)
fig.savefig(savedir + filename + '.png')
plt.ioff()
plt.show()
def main(user_comment):
"""
Protection for multiprocessing.
:param user_comment: comment to include in the filename when saving results
"""
##########################
# check input parameters #
##########################
global corr_count
if len(q_xcca) != 2:
raise ValueError("Two q values should be provided (it can be the same value)")
if len(origin_qspace) != 3:
raise ValueError("origin_qspace should be a tuple of 3 integer pixel values")
q_xcca.sort()
same_q = q_xcca[0] == q_xcca[1]
warnings.filterwarnings("ignore")
###################
# define colormap #
###################
bad_color = "1.0" # white background
colormap = gu.Colormap(bad_color=bad_color)
my_cmap = colormap.cmap
plt.ion()
###################################
# load experimental data and mask #
###################################
plt.ion()
root = tk.Tk()
root.withdraw()
file_path = filedialog.askopenfilename(
initialdir=datadir,
title="Select the 3D reciprocal space map",
filetypes=[("NPZ", "*.npz")],
)
data = np.load(file_path)["data"]
file_path = filedialog.askopenfilename(
initialdir=datadir, title="Select the 3D mask", filetypes=[("NPZ", "*.npz")]
)
mask = np.load(file_path)["mask"]
print((data > hotpix_threshold).sum(), " hotpixels masked")
mask[data > hotpix_threshold] = 1
data[np.nonzero(mask)] = np.nan
del mask
gc.collect()
file_path = filedialog.askopenfilename(
initialdir=datadir, title="Select q values", filetypes=[("NPZ", "*.npz")]
)
qvalues = np.load(file_path)
qx = qvalues["qx"]
qz = qvalues["qz"]
qy = qvalues["qy"]
del qvalues
gc.collect()
##############################################################
# calculate the angular average using mean and median values #
##############################################################
if plot_meandata:
q_axis, y_mean_masked, y_median_masked = xcca.angular_avg(
data=data,
q_values=(qx, qz, qy),
origin=origin_qspace,
nb_bins=250,
debugging=debug,
)
fig, ax = plt.subplots(1, 1)
ax.plot(q_axis, np.log10(y_mean_masked), "r", label="mean")
ax.plot(q_axis, np.log10(y_median_masked), "b", label="median")
ax.axvline(x=q_xcca[0], ymin=0, ymax=1, color="g", linestyle="--", label="q1")
ax.axvline(x=q_xcca[1], ymin=0, ymax=1, color="r", linestyle=":", label="q2")
ax.set_xlabel("q (1/nm)")
ax.set_ylabel("Angular average (A.U.)")
ax.legend()
plt.pause(0.1)
fig.savefig(savedir + "1D_average.png")
del q_axis, y_median_masked, y_mean_masked
##############################################################
# interpolate the data onto spheres at user-defined q values #
##############################################################
# calculate the matrix of distances from the origin of reciprocal space
distances = np.sqrt(
(qx[:, np.newaxis, np.newaxis] - qx[origin_qspace[0]]) ** 2
+ (qz[np.newaxis, :, np.newaxis] - qz[origin_qspace[1]]) ** 2
+ (qy[np.newaxis, np.newaxis, :] - qy[origin_qspace[2]]) ** 2
)
dq = min(qx[1] - qx[0], qz[1] - qz[0], qy[1] - qy[0])
q_int = {} # create dictionnary
dict_fields = ["q1", "q2"]
nb_points = []
for counter, q_value in enumerate(q_xcca):
if (counter == 0) or ((counter == 1) and not same_q):
indices = np.nonzero(
(np.logical_and((distances < q_value + dq), (distances > q_value - dq)))
)
nb_voxels = indices[0].shape
print(
"\nNumber of voxels for the sphere of radius q ={:.3f} 1/nm:".format(
q_value
),
nb_voxels,
)
qx_voxels = qx[indices[0]] # qx downstream, axis 0
qz_voxels = qz[indices[1]] # qz vertical up, axis 1
qy_voxels = qy[indices[2]] # qy outboard, axis 2
int_voxels = data[indices]
if debug:
# calculate the stereographic projection
stereo_proj, uv_labels = fu.calc_stereoproj_facet(
projection_axis=1,
radius_mean=q_value,
stereo_center=0,
vectors=np.concatenate(
(
qx_voxels[:, np.newaxis],
qz_voxels[:, np.newaxis],
qy_voxels[:, np.newaxis],
),
axis=1,
),
)
# plot the projection from the South pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 0],
euclidian_v=stereo_proj[:, 1],
color=int_voxels,
title="Projection from the South pole"
" at q={:.3f} (1/nm)".format(q_value),
uv_labels=uv_labels,
cmap=my_cmap,
)
fig.savefig(savedir + "South pole_q={:.3f}.png".format(q_value))
plt.close(fig)
# plot the projection from the North pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 2],
euclidian_v=stereo_proj[:, 3],
color=int_voxels,
title="Projection from the North pole"
" at q={:.3f} (1/nm)".format(q_value),
uv_labels=uv_labels,
cmap=my_cmap,
)
fig.savefig(savedir + "North pole_q={:.3f}.png".format(q_value))
plt.close(fig)
# look for nan values
nan_indices = np.argwhere(np.isnan(int_voxels))
# remove nan values before calculating the cross-correlation function
qx_voxels = np.delete(qx_voxels, nan_indices)
qz_voxels = np.delete(qz_voxels, nan_indices)
qy_voxels = np.delete(qy_voxels, nan_indices)
int_voxels = np.delete(int_voxels, nan_indices)
# normalize the intensity by the median value (remove the influence of
# the form factor)
print(
"q={:.3f}:".format(q_value),
" normalizing by the median value",
np.median(int_voxels),
)
int_voxels = int_voxels / np.median(int_voxels)
q_int[dict_fields[counter]] = np.concatenate(
(
qx_voxels[:, np.newaxis],
qz_voxels[:, np.newaxis],
qy_voxels[:, np.newaxis],
int_voxels[:, np.newaxis],
),
axis=1,
)
# update the number of points without nan
nb_points.append(len(qx_voxels))
print(
"q={:.3f}:".format(q_value),
" removing",
nan_indices.size,
"nan values,",
nb_points[counter],
"remain",
)
del qx_voxels, qz_voxels, qy_voxels, int_voxels, indices, nan_indices
gc.collect()
del qx, qy, qz, distances, data
gc.collect()
############################################
# calculate the cross-correlation function #
############################################
if same_q:
key_q2 = "q1"
print(
"\nThe CCF will be calculated over {:d} * {:d}"
" points and {:d} angular bins".format(
nb_points[0], nb_points[0], corr_count.shape[0]
)
)
else:
key_q2 = "q2"
print(
"\nThe CCF will be calculated over {:d} * {:d}"
" points and {:d} angular bins".format(
nb_points[0], nb_points[1], corr_count.shape[0]
)
)
angular_bins = np.linspace(
start=0, stop=np.pi, num=corr_count.shape[0], endpoint=False
)
start = time.time()
if single_proc:
for idx in range(nb_points[0]):
ccf_uniq_val, counter_val, counter_indices = xcca.calc_ccf_rect(
point=idx,
q1_name="q1",
q2_name=key_q2,
bin_values=angular_bins,
q_int=q_int,
)
collect_result_debug(ccf_uniq_val, counter_val, counter_indices)
else:
print("\nNumber of processors: ", mp.cpu_count())
mp.freeze_support()
pool = mp.Pool(mp.cpu_count()) # use this number of processes
for idx in range(nb_points[0]):
pool.apply_async(
xcca.calc_ccf_rect,
args=(idx, "q1", key_q2, angular_bins, q_int),
callback=collect_result,
error_callback=util.catch_error,
)
# close the pool and let all the processes complete
pool.close()
pool.join() # postpones the execution of next line of code until all
# processes in the queue are done.
end = time.time()
print(
"\nTime ellapsed for the calculation of the CCF:",
str(datetime.timedelta(seconds=int(end - start))),
)
# normalize the cross-correlation by the counter
indices = np.nonzero(corr_count[:, 1])
corr_count[indices, 0] = corr_count[indices, 0] / corr_count[indices, 1]
#######################################
# save the cross-correlation function #
#######################################
filename = (
"CCF_q1={:.3f}_q2={:.3f}".format(q_xcca[0], q_xcca[1])
+ "_points{:d}_res{:.3f}".format(nb_points[0], angular_resolution)
+ user_comment
)
np.savez_compressed(
savedir + filename + ".npz",
angles=180 * angular_bins / np.pi,
ccf=corr_count[:, 0],
points=corr_count[:, 1],
)
#######################################
# plot the cross-correlation function #
#######################################
# find the y limit excluding the peaks at 0 and 180 degrees
indices = np.argwhere(
np.logical_and(
(angular_bins >= 5 * np.pi / 180), (angular_bins <= 175 * np.pi / 180)
)
)
ymax = 1.2 * corr_count[indices, 0].max()
print(
"Discarding CCF values with a zero counter:",
(corr_count[:, 1] == 0).sum(),
"points masked",
)
corr_count[(corr_count[:, 1] == 0), 0] = np.nan # discard these values of the CCF
fig, ax = plt.subplots()
ax.plot(
180 * angular_bins / np.pi,
corr_count[:, 0],
color="red",
linestyle="-",
markerfacecolor="blue",
marker=".",
)
ax.set_xlim(0, 180)
ax.set_ylim(0, ymax)
ax.set_xlabel("Angle (deg)")
ax.set_ylabel("Cross-correlation")
ax.set_xticks(np.arange(0, 181, 30))
ax.set_title(
"CCF at q1={:.3f} 1/nm and q2={:.3f} 1/nm".format(q_xcca[0], q_xcca[1])
)
fig.savefig(savedir + filename + ".png")
_, ax = plt.subplots()
ax.plot(
180 * angular_bins / np.pi,
corr_count[:, 1],
linestyle="None",
markerfacecolor="blue",
marker=".",
)
ax.set_xlim(0, 180)
ax.set_xlabel("Angle (deg)")
ax.set_ylabel("Number of points")
ax.set_xticks(np.arange(0, 181, 30))
ax.set_title("Points per angular bin")
plt.ioff()
plt.show()
def main(calc_self, user_comment):
"""
Protection for multiprocessing.
:param calc_self: if True, the cross-correlation will be calculated between same
q-values
:param user_comment: comment to include in the filename when saving results
"""
##########################
# check input parameters #
##########################
global corr_count, current_point
if len(origin_qspace) != 3:
raise ValueError(
"origin_qspace should be a tuple of 3 integer pixel values")
if type(calc_self) is not bool:
raise TypeError(f"got unexpected type {type(calc_self)} for calc_self")
if len(q_range) <= 1:
raise ValueError("at least 2 values are needed for q_range")
print("the CCF map will be calculated for {:d} q values: ".format(
len(q_range)))
for _, item in enumerate(q_range):
if calc_self:
print(f"q1 = {item:.3f} q2 = {item:.3f}")
else:
print("q1 = {:.3f} q2 = {:.3f}".format(q_range[0], item))
warnings.filterwarnings("ignore")
###################
# define colormap #
###################
bad_color = "1.0" # white background
my_cmap = ColormapFactory(bad_color=bad_color).generate_cmap()
plt.ion()
###################################
# load experimental data and mask #
###################################
plt.ion()
root = tk.Tk()
root.withdraw()
file_path = filedialog.askopenfilename(
initialdir=datadir,
title="Select the 3D reciprocal space map",
filetypes=[("NPZ", "*.npz")],
)
data = np.load(file_path)["data"]
file_path = filedialog.askopenfilename(initialdir=datadir,
title="Select the 3D mask",
filetypes=[("NPZ", "*.npz")])
mask = np.load(file_path)["mask"]
print((data > hotpix_threshold).sum(), " hotpixels masked")
mask[data > hotpix_threshold] = 1
data[np.nonzero(mask)] = np.nan
del mask
gc.collect()
file_path = filedialog.askopenfilename(initialdir=datadir,
title="Select q values",
filetypes=[("NPZ", "*.npz")])
qvalues = np.load(file_path)
qx = qvalues["qx"]
qz = qvalues["qz"]
qy = qvalues["qy"]
del qvalues
gc.collect()
##############################################################
# calculate the angular average using mean and median values #
##############################################################
if plot_meandata:
q_axis, y_mean_masked, y_median_masked = xcca.angular_avg(
data=data,
q_values=(qx, qz, qy),
origin=origin_qspace,
nb_bins=250,
debugging=debug,
)
fig, ax = plt.subplots(1, 1)
ax.plot(q_axis, np.log10(y_mean_masked), "r", label="mean")
ax.plot(q_axis, np.log10(y_median_masked), "b", label="median")
ax.axvline(x=q_range[0],
ymin=0,
ymax=1,
color="g",
linestyle="--",
label="q_start")
ax.axvline(x=q_range[-1],
ymin=0,
ymax=1,
color="r",
linestyle=":",
label="q_stop")
ax.set_xlabel("q (1/nm)")
ax.set_ylabel("Angular average (A.U.)")
ax.legend()
plt.pause(0.1)
fig.savefig(savedir + "1D_average.png")
del q_axis, y_median_masked, y_mean_masked
##############################################################
# interpolate the data onto spheres at user-defined q values #
##############################################################
# calculate the matrix of distances from the origin of reciprocal space
distances = np.sqrt(
(qx[:, np.newaxis, np.newaxis] - qx[origin_qspace[0]])**2 +
(qz[np.newaxis, :, np.newaxis] - qz[origin_qspace[1]])**2 +
(qy[np.newaxis, np.newaxis, :] - qy[origin_qspace[2]])**2)
dq = min(qx[1] - qx[0], qz[1] - qz[0], qy[1] - qy[0])
theta_phi_int = {} # create dictionnary
dict_fields = ["q" + str(idx + 1) for idx, _ in enumerate(q_range)]
# ['q1', 'q2', 'q3', ...]
nb_points = []
for counter, q_value in enumerate(q_range):
nb_pixels = (np.logical_and((distances < q_value + dq),
(distances > q_value - dq))).sum()
print(
"\nNumber of voxels for the sphere of radius q ={:.3f} 1/nm:".
format(q_value),
nb_pixels,
)
nb_pixels = int(nb_pixels / interp_factor)
print("Dividing the number of voxels by interp_factor: "
f"{nb_pixels:d} remaining voxels ")
indices = np.arange(0, nb_pixels, dtype=float) + 0.5
# angles for interpolation are chosen using the 'golden spiral method',
# so that the corresponding points are evenly distributed on the sphere
theta = np.arccos(
1 - 2 * indices /
nb_pixels) # theta is the polar angle of the spherical coordinates
phi = (np.pi * (1 + np.sqrt(5)) * indices
) # phi is the azimuthal angle of the spherical coordinates
qx_sphere = q_value * np.cos(phi) * np.sin(theta)
qz_sphere = q_value * np.cos(theta)
qy_sphere = q_value * np.sin(phi) * np.sin(theta)
# interpolate the data onto the new points
rgi = RegularGridInterpolator((qx, qz, qy),
data,
method="linear",
bounds_error=False,
fill_value=np.nan)
sphere_int = rgi(
np.concatenate((
qx_sphere.reshape((1, nb_pixels)),
qz_sphere.reshape((1, nb_pixels)),
qy_sphere.reshape((1, nb_pixels)),
)).transpose())
# look for nan values
nan_indices = np.argwhere(np.isnan(sphere_int))
if debug:
sphere_debug = np.copy(
sphere_int
) # create a copy to see also nans in the debugging plot
else:
sphere_debug = None
# remove nan values before calculating the cross-correlation function
theta = np.delete(theta, nan_indices)
phi = np.delete(phi, nan_indices)
sphere_int = np.delete(sphere_int, nan_indices)
# normalize the intensity by the median value (remove the influence of the
# form factor)
print(
"q={:.3f}:".format(q_value),
" normalizing by the median value",
np.median(sphere_int),
)
sphere_int = sphere_int / np.median(sphere_int)
theta_phi_int[dict_fields[counter]] = np.concatenate(
(theta[:, np.newaxis], phi[:, np.newaxis], sphere_int[:,
np.newaxis]),
axis=1,
)
# update the number of points without nan
nb_points.append(len(theta))
print(
"q={:.3f}:".format(q_value),
" removing",
nan_indices.size,
"nan values,",
nb_points[counter],
"remain",
)
if debug:
# calculate the stereographic projection
stereo_proj, uv_labels = fu.calc_stereoproj_facet(
projection_axis=1,
radius_mean=q_value,
stereo_center=0,
vectors=np.concatenate(
(
qx_sphere[:, np.newaxis],
qz_sphere[:, np.newaxis],
qy_sphere[:, np.newaxis],
),
axis=1,
),
)
# plot the projection from the South pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 0],
euclidian_v=stereo_proj[:, 1],
color=sphere_debug,
title="Projection from the South pole"
" at q={:.3f} (1/nm)".format(q_value),
uv_labels=uv_labels,
cmap=my_cmap,
)
fig.savefig(savedir + "South pole_q={:.3f}.png".format(q_value))
plt.close(fig)
# plot the projection from the North pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 2],
euclidian_v=stereo_proj[:, 3],
color=sphere_debug,
title="Projection from the North pole"
" at q={:.3f} (1/nm)".format(q_value),
uv_labels=uv_labels,
cmap=my_cmap,
)
fig.savefig(savedir + "North pole_q={:.3f}.png".format(q_value))
plt.close(fig)
del sphere_debug
del (
qx_sphere,
qz_sphere,
qy_sphere,
theta,
phi,
sphere_int,
indices,
nan_indices,
)
gc.collect()
del qx, qy, qz, distances, data
gc.collect()
############################################
# calculate the cross-correlation function #
############################################
cross_corr = np.empty((len(q_range), int(180 / angular_resolution), 2))
angular_bins = np.linspace(start=0,
stop=np.pi,
num=corr_count.shape[0],
endpoint=False)
start = time.time()
print("\nNumber of processors: ", mp.cpu_count())
mp.freeze_support()
for ind_q in range(len(q_range)):
pool = mp.Pool(mp.cpu_count()) # use this number of processes
if calc_self:
key_q1 = "q" + str(ind_q + 1)
key_q2 = key_q1
print("\n" + key_q2 +
": the CCF will be calculated over {:d} * {:d}"
" points and {:d} angular bins".format(
nb_points[ind_q], nb_points[ind_q], corr_count.shape[0]))
for ind_point in range(nb_points[ind_q]):
pool.apply_async(
xcca.calc_ccf_polar,
args=(ind_point, key_q1, key_q2, angular_bins,
theta_phi_int),
callback=collect_result,
error_callback=util.catch_error,
)
else:
key_q1 = "q1"
key_q2 = "q" + str(ind_q + 1)
print("\n" + key_q2 +
": the CCF will be calculated over {:d} * {:d}"
" points and {:d} angular bins".format(
nb_points[0], nb_points[ind_q], corr_count.shape[0]))
for ind_point in range(nb_points[0]):
pool.apply_async(
xcca.calc_ccf_polar,
args=(ind_point, key_q1, key_q2, angular_bins, theta_phi_int),
callback=collect_result,
error_callback=util.catch_error,
)
# close the pool and let all the processes complete
pool.close()
pool.join() # postpones the execution of next line of code until all
# processes in the queue are done.
# normalize the cross-correlation by the counter
indices = np.nonzero(corr_count[:, 1])
corr_count[indices,
0] = corr_count[indices, 0] / corr_count[indices, 1]
cross_corr[ind_q, :, :] = corr_count
# initialize the globals for the next q value
corr_count = np.zeros(
(int(180 / angular_resolution),
2)) # corr_count is declared as a global, this should work
current_point = 0
end = time.time()
print(
"\nTime ellapsed for the calculation of the CCF map:",
str(datetime.timedelta(seconds=int(end - start))),
)
#######################################
# save the cross-correlation function #
#######################################
if calc_self:
user_comment = user_comment + "_self"
else:
user_comment = user_comment + "_cross"
filename = (
"CCFmap_qstart={:.3f}_qstop={:.3f}".format(q_range[0], q_range[-1]) +
"_interp{:d}_res{:.3f}".format(interp_factor, angular_resolution) +
user_comment)
np.savez_compressed(
savedir + filename + ".npz",
angles=180 * angular_bins / np.pi,
q_range=q_range,
ccf=cross_corr[:, :, 0],
points=cross_corr[:, :, 1],
)
#######################################
# plot the cross-correlation function #
#######################################
# find the y limit excluding the peaks at 0 and 180 degrees
indices = np.argwhere(
np.logical_and((angular_bins >= 20 * np.pi / 180),
(angular_bins <= 160 * np.pi / 180)))
vmax = 1.2 * cross_corr[:, indices, 0].max()
print(
"Discarding CCF values with a zero counter:",
(cross_corr[:, :, 1] == 0).sum(),
"points masked",
)
cross_corr[(cross_corr[:, :, 1] == 0),
0] = np.nan # discard these values of the CCF
dq = q_range[1] - q_range[0]
fig, ax = plt.subplots()
plt0 = ax.imshow(
cross_corr[:, :, 0],
cmap=my_cmap,
vmin=0,
vmax=vmax,
extent=[0, 180, q_range[-1] + dq / 2, q_range[0] - dq / 2],
) # extent (left, right, bottom, top)
ax.set_xlabel("Angle (deg)")
ax.set_ylabel("q (nm$^{-1}$)")
ax.set_xticks(np.arange(0, 181, 30))
ax.set_yticks(q_range)
ax.set_aspect("auto")
if calc_self:
ax.set_title("self CCF from q={:.3f} 1/nm to q={:.3f} 1/nm".format(
q_range[0], q_range[-1]))
else:
ax.set_title("cross CCF from q={:.3f} 1/nm to q={:.3f} 1/nm".format(
q_range[0], q_range[-1]))
gu.colorbar(plt0, scale="linear", numticks=5)
fig.savefig(savedir + filename + ".png")
plt.ioff()
plt.show()
qy = npzfile["qy"] # outboard
numz, numy, numx = len(qx), len(qz), len(qy)
qx = qx[:numz - (numz % bin_factor):bin_factor]
qz = qz[:numy - (numy % bin_factor):bin_factor]
qy = qy[:numx - (numx % bin_factor):bin_factor]
del numz, numy, numx
else: # work with pixels, supposing that the data is in an orthonormal frame
qx = np.arange(nz) - origin[0]
qz = np.arange(ny) - origin[1]
qy = np.arange(nx) - origin[2]
q_axis, y_mean_masked, y_median_masked = xcca.angular_avg(
data=diff_pattern,
q_values=(qx, qz, qy),
origin=origin,
mask=mask,
nb_bins=nb_bins,
debugging=debug,
)
#############
# save data #
#############
np.savez_compressed(savedir + "q+angular_avg.npz",
q=q_axis,
avg=y_mean_masked,
median=y_median_masked)
if save_txt:
with open(savedir + "q+angular_avg.txt", "w") as file:
file.write("{:8s}".format("q") + "\t" + "{:10s}".format("mean") +
"\t" + "{:10s}".format("median") + "\n")
for idx, item in enumerate(q_axis):
def main(user_comment):
"""
Protection for multiprocessing.
:param user_comment: comment to include in the filename when saving results
"""
##########################
# check input parameters #
##########################
global corr_count
assert len(
q_xcca
) == 2, "Two q values should be provided (it can be the same value)"
assert len(
origin_qspace
) == 3, "origin_qspace should be a tuple of 3 integer pixel values"
q_xcca.sort()
if q_xcca[0] == q_xcca[1]:
same_q = True
else:
same_q = False
warnings.filterwarnings("ignore")
###################
# define colormap #
###################
bad_color = '1.0' # white background
colormap = gu.Colormap(bad_color=bad_color)
my_cmap = colormap.cmap
plt.ion()
###################################
# load experimental data and mask #
###################################
plt.ion()
root = tk.Tk()
root.withdraw()
file_path = filedialog.askopenfilename(
initialdir=datadir,
title="Select the 3D reciprocal space map",
filetypes=[("NPZ", "*.npz")])
data = np.load(file_path)['data']
file_path = filedialog.askopenfilename(initialdir=datadir,
title="Select the 3D mask",
filetypes=[("NPZ", "*.npz")])
mask = np.load(file_path)['mask']
print((data > hotpix_threshold).sum(), ' hotpixels masked')
mask[data > hotpix_threshold] = 1
data[np.nonzero(mask)] = np.nan
del mask
gc.collect()
file_path = filedialog.askopenfilename(initialdir=datadir,
title="Select q values",
filetypes=[("NPZ", "*.npz")])
qvalues = np.load(file_path)
qx = qvalues['qx']
qz = qvalues['qz']
qy = qvalues['qy']
del qvalues
gc.collect()
##############################################################
# calculate the angular average using mean and median values #
##############################################################
if plot_meandata:
q_axis, y_mean_masked, y_median_masked = xcca.angular_avg(
data=data,
q_values=(qx, qz, qy),
origin=origin_qspace,
nb_bins=250,
debugging=debug)
fig, ax = plt.subplots(1, 1)
ax.plot(q_axis, np.log10(y_mean_masked), 'r', label='mean')
ax.plot(q_axis, np.log10(y_median_masked), 'b', label='median')
ax.axvline(x=q_xcca[0],
ymin=0,
ymax=1,
color='g',
linestyle='--',
label='q1')
ax.axvline(x=q_xcca[1],
ymin=0,
ymax=1,
color='r',
linestyle=':',
label='q2')
ax.set_xlabel('q (1/nm)')
ax.set_ylabel('Angular average (A.U.)')
ax.legend()
plt.pause(0.1)
fig.savefig(savedir + '1D_average.png')
del q_axis, y_median_masked, y_mean_masked
##############################################################
# interpolate the data onto spheres at user-defined q values #
##############################################################
# calculate the matrix of distances from the origin of reciprocal space
distances = np.sqrt(
(qx[:, np.newaxis, np.newaxis] - qx[origin_qspace[0]])**2 +
(qz[np.newaxis, :, np.newaxis] - qz[origin_qspace[1]])**2 +
(qy[np.newaxis, np.newaxis, :] - qy[origin_qspace[2]])**2)
dq = min(qx[1] - qx[0], qz[1] - qz[0], qy[1] - qy[0])
theta_phi_int = dict() # create dictionnary
dict_fields = ['q1', 'q2']
nb_points = []
for counter, q_value in enumerate(q_xcca):
if (counter == 0) or ((counter == 1) and not same_q):
nb_pixels = (np.logical_and((distances < q_value + dq),
(distances > q_value - dq))).sum()
print(
'\nNumber of voxels for the sphere of radius q ={:.3f} 1/nm:'.
format(q_value), nb_pixels)
nb_pixels = int(nb_pixels / interp_factor)
print(
'Dividing the number of voxels by interp_factor: {:d} voxels remaining'
.format(nb_pixels))
indices = np.arange(0, nb_pixels, dtype=float) + 0.5
# angles for interpolation are chosen using the 'golden spiral method', so that the corresponding points
# are evenly distributed on the sphere
theta = np.arccos(
1 - 2 * indices / nb_pixels
) # theta is the polar angle of the spherical coordinates
phi = np.pi * (
1 + np.sqrt(5)
) * indices # phi is the azimuthal angle of the spherical coordinates
qx_sphere = q_value * np.cos(phi) * np.sin(theta)
qz_sphere = q_value * np.cos(theta)
qy_sphere = q_value * np.sin(phi) * np.sin(theta)
# interpolate the data onto the new points
rgi = RegularGridInterpolator((qx, qz, qy),
data,
method='linear',
bounds_error=False,
fill_value=np.nan)
sphere_int = rgi(
np.concatenate((qx_sphere.reshape(
(1, nb_pixels)), qz_sphere.reshape(
(1, nb_pixels)), qy_sphere.reshape(
(1, nb_pixels)))).transpose())
# look for nan values
nan_indices = np.argwhere(np.isnan(sphere_int))
if debug:
sphere_debug = np.copy(
sphere_int
) # create a copy to see also nans in the debugging plot
# remove nan values before calculating the cross-correlation function
theta = np.delete(theta, nan_indices)
phi = np.delete(phi, nan_indices)
sphere_int = np.delete(sphere_int, nan_indices)
# normalize the intensity by the median value (remove the influence of the form factor)
print('q={:.3f}:'.format(q_value),
' normalizing by the median value', np.median(sphere_int))
sphere_int = sphere_int / np.median(sphere_int)
theta_phi_int[dict_fields[counter]] = np.concatenate(
(theta[:, np.newaxis], phi[:, np.newaxis],
sphere_int[:, np.newaxis]),
axis=1)
# update the number of points without nan
nb_points.append(len(theta))
print('q={:.3f}:'.format(q_value), ' removing', nan_indices.size,
'nan values,', nb_points[counter], 'remain')
if debug:
# calculate the stereographic projection
stereo_proj, uv_labels = fu.calc_stereoproj_facet(
projection_axis=1,
radius_mean=q_value,
stereo_center=0,
vectors=np.concatenate(
(qx_sphere[:, np.newaxis], qz_sphere[:, np.newaxis],
qy_sphere[:, np.newaxis]),
axis=1))
# plot the projection from the South pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 0],
euclidian_v=stereo_proj[:, 1],
color=sphere_debug,
title='Projection from the South pole'
' at q={:.3f} (1/nm)'.format(q_value),
uv_labels=uv_labels,
cmap=my_cmap)
fig.savefig(savedir +
'South pole_q={:.3f}.png'.format(q_value))
plt.close(fig)
# plot the projection from the North pole
fig, _ = gu.scatter_stereographic(
euclidian_u=stereo_proj[:, 2],
euclidian_v=stereo_proj[:, 3],
color=sphere_debug,
title='Projection from the North pole'
' at q={:.3f} (1/nm)'.format(q_value),
uv_labels=uv_labels,
cmap=my_cmap)
fig.savefig(savedir +
'North pole_q={:.3f}.png'.format(q_value))
plt.close(fig)
del sphere_debug
del qx_sphere, qz_sphere, qy_sphere, theta, phi, sphere_int, indices, nan_indices
gc.collect()
del qx, qy, qz, distances, data
gc.collect()
############################################
# calculate the cross-correlation function #
############################################
if same_q:
key_q2 = 'q1'
print('\nThe CCF will be calculated over {:d} * {:d}'
' points and {:d} angular bins'.format(nb_points[0],
nb_points[0],
corr_count.shape[0]))
else:
key_q2 = 'q2'
print('\nThe CCF will be calculated over {:d} * {:d}'
' points and {:d} angular bins'.format(nb_points[0],
nb_points[1],
corr_count.shape[0]))
angular_bins = np.linspace(start=0,
stop=np.pi,
num=corr_count.shape[0],
endpoint=False)
start = time.time()
if single_proc:
for idx in range(nb_points[0]):
ccf_uniq_val, counter_val, counter_indices = \
xcca.calc_ccf_polar(point=idx, q1_name='q1', q2_name=key_q2, bin_values=angular_bins,
polar_azi_int=theta_phi_int)
collect_result_debug(ccf_uniq_val, counter_val, counter_indices)
else:
print("\nNumber of processors: ", mp.cpu_count())
mp.freeze_support()
pool = mp.Pool(mp.cpu_count()) # use this number of processes
for idx in range(nb_points[0]):
pool.apply_async(xcca.calc_ccf_polar,
args=(idx, 'q1', key_q2, angular_bins,
theta_phi_int),
callback=collect_result,
error_callback=util.catch_error)
# close the pool and let all the processes complete
pool.close()
pool.join(
) # postpones the execution of next line of code until all processes in the queue are done.
end = time.time()
print('\nTime ellapsed for the calculation of the CCF:',
str(datetime.timedelta(seconds=int(end - start))))
# normalize the cross-correlation by the counter
indices = np.nonzero(corr_count[:, 1])
corr_count[indices, 0] = corr_count[indices, 0] / corr_count[indices, 1]
#######################################
# save the cross-correlation function #
#######################################
filename = 'CCF_q1={:.3f}_q2={:.3f}'.format(q_xcca[0], q_xcca[1]) +\
'_points{:d}_interp{:d}_res{:.3f}'.format(nb_points[0], interp_factor, angular_resolution) + user_comment
np.savez_compressed(savedir + filename + '.npz',
angles=180 * angular_bins / np.pi,
ccf=corr_count[:, 0],
points=corr_count[:, 1])
#######################################
# plot the cross-correlation function #
#######################################
# find the y limit excluding the peaks at 0 and 180 degrees
indices = np.argwhere(
np.logical_and((angular_bins >= 5 * np.pi / 180),
(angular_bins <= 175 * np.pi / 180)))
ymax = 1.2 * corr_count[indices, 0].max()
print('Discarding CCF values with a zero counter:',
(corr_count[:, 1] == 0).sum(), 'points masked')
corr_count[(corr_count[:, 1] == 0),
0] = np.nan # discard these values of the CCF
fig, ax = plt.subplots()
ax.plot(180 * angular_bins / np.pi,
corr_count[:, 0],
color='red',
linestyle="-",
markerfacecolor='blue',
marker='.')
ax.set_xlim(0, 180)
ax.set_ylim(0, ymax)
ax.set_xlabel('Angle (deg)')
ax.set_ylabel('Cross-correlation')
ax.set_xticks(np.arange(0, 181, 30))
ax.set_title('CCF at q1={:.3f} 1/nm and q2={:.3f} 1/nm'.format(
q_xcca[0], q_xcca[1]))
fig.savefig(savedir + filename + '.png')
_, ax = plt.subplots()
ax.plot(180 * angular_bins / np.pi,
corr_count[:, 1],
linestyle="None",
markerfacecolor='blue',
marker='.')
ax.set_xlim(0, 180)
ax.set_xlabel('Angle (deg)')
ax.set_ylabel('Number of points')
ax.set_xticks(np.arange(0, 181, 30))
ax.set_title('Points per angular bin')
plt.ioff()
plt.show()