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Code refactoring

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This commit is contained in:
usov_i 2022-05-04 20:01:53 +02:00
parent 72fd54d268
commit 585d4b3f54
1 changed files with 38 additions and 81 deletions
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119
pyzebra/app/panel_ccl_prepare.py
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@ -351,10 +351,6 @@ def create():
fwhm = np.sqrt(0.4639 * expr ** 2 - 0.4452 * expr + 0.1506) * res_mult # res in deg fwhm = np.sqrt(0.4639 * expr ** 2 - 0.4452 * expr + 0.1506) * res_mult # res in deg
return fwhm return fwhm
def _bg(x, a, b):
"""Linear background function """
return a * x + b
def plot_file_callback(): def plot_file_callback():
orth_dir = list(map(float, hkl_normal.value.split())) orth_dir = list(map(float, hkl_normal.value.split()))
cut_tol = hkl_delta.value cut_tol = hkl_delta.value
@ -411,28 +407,26 @@ def create():
# conversion matrix: # conversion matrix:
M = np.array( M = np.array(
[ [
[1, 1 * np.cos(gamma_star), 1 * np.cos(beta_star)], [1, np.cos(gamma_star), np.cos(beta_star)],
[0, 1 * np.sin(gamma_star), -np.sin(beta_star) * np.cos(alpha)], [0, np.sin(gamma_star), -np.sin(beta_star) * np.cos(alpha)],
[0, 0, 1 * np.sin(beta_star) * np.sin(alpha)], [0, 0, np.sin(beta_star) * np.sin(alpha)],
] ]
) )
M_inv = np.linalg.inv(M) M_inv = np.linalg.inv(M)
# Calculate in-plane y-direction # Calculate in-plane y-direction
x_c = np.matmul(M, x_dir) x_c = M @ x_dir
y_c = np.matmul(M, y_dir) y_c = M @ y_dir
o_c = np.matmul(M, orth_dir) o_c = M @ orth_dir
# Normalize all directions # Normalize all directions
y_c = y_c / np.linalg.norm(y_c) y_c = y_c / np.linalg.norm(y_c)
x_c = x_c / np.linalg.norm(x_c) x_c = x_c / np.linalg.norm(x_c)
o_c = o_c / np.linalg.norm(o_c) o_c = o_c / np.linalg.norm(o_c)
# Calculations
# Read all data # Read all data
hkl_coord = [] hkl_coord = []
intensity_vec = [] intensity_vec = []
num_vec = []
k_flag_vec = [] k_flag_vec = []
file_flag_vec = [] file_flag_vec = []
res_vec_x = [] res_vec_x = []
@ -449,19 +443,19 @@ def create():
return return
# Loop throguh all data # Loop throguh all data
for i in range(len(file_data)): for scan in file_data:
om = file_data[i]["omega"] om = scan["omega"]
gammad = file_data[i]["twotheta"] gammad = scan["twotheta"]
chi = file_data[i]["chi"] chi = scan["chi"]
phi = file_data[i]["phi"] phi = scan["phi"]
nud = 0 # 1d detector nud = 0 # 1d detector
ub = file_data[i]["ub"] ub = scan["ub"]
ddist = float(file_data[i]["detectorDistance"]) ddist = float(scan["detectorDistance"])
counts = file_data[i]["counts"] counts = scan["counts"]
mon = file_data[i]["monitor"] mon = scan["monitor"]
# Determine wavelength from mcvl value (is wavelength stored anywhere???) # Determine wavelength from mcvl value (is wavelength stored anywhere???)
mcvl = file_data[i]["mcvl"] mcvl = scan["mcvl"]
if mcvl == 2.2: if mcvl == 2.2:
wave = 1.178 wave = 1.178
elif mcvl == 7.0: elif mcvl == 7.0:
@ -471,20 +465,15 @@ def create():
# Calculate resolution in degrees # Calculate resolution in degrees
res = _res_fun(gammad, wave, res_mult) res = _res_fun(gammad, wave, res_mult)
# convert to resolution in hkl along scan line # convert to resolution in hkl along scan line
ang2hkl_1d = pyzebra.ang2hkl_1d ang2hkl_1d = pyzebra.ang2hkl_1d
res_x = [] res_x = []
res_y = [] res_y = []
scan_om = np.linspace(om[0], om[-1], num=res_N) for _om in np.linspace(om[0], om[-1], num=res_N):
for i2 in range(res_N): expr1 = ang2hkl_1d(wave, ddist, gammad, _om + res / 2, chi, phi, nud, ub)
expr1 = ang2hkl_1d( expr2 = ang2hkl_1d(wave, ddist, gammad, _om - res / 2, chi, phi, nud, ub)
wave, ddist, gammad, scan_om[i2] + res / 2, chi, phi, nud, ub hkl_temp = M @ (np.abs(expr1 - expr2) / 2)
)
expr2 = ang2hkl_1d(
wave, ddist, gammad, scan_om[i2] - res / 2, chi, phi, nud, ub
)
hkl_temp = np.abs(expr1 - expr2) / 2
hkl_temp = np.matmul(M, hkl_temp)
res_x.append(hkl_temp[0]) res_x.append(hkl_temp[0])
res_y.append(hkl_temp[1]) res_y.append(hkl_temp[1])
@ -502,45 +491,20 @@ def create():
x2 = om[-1] x2 = om[-1]
a = (y1 - y2) / (x1 - x2) a = (y1 - y2) / (x1 - x2)
b = y1 - a * x1 b = y1 - a * x1
intensity_exp = np.sum(counts - _bg(om, a, b)) intensity_exp = np.sum(counts - (a * om + b))
c = int(intensity_exp / mon * 10000) c = int(intensity_exp / mon * 10000)
# Recognize k_flag_vec # Recognize k_flag_vec
found = 0 min_hkl_m = np.minimum(1 - hkl_m % 1, hkl_m % 1)
for j2 in range(len(k)): for j2, _k in enumerate(k):
# Check if all three components match if all(np.abs(min_hkl_m - _k) < tol_k):
test1 = (
np.abs(min(1 - np.mod(hkl_m[0], 1), np.mod(hkl_m[0], 1)) - k[j2][0]) < tol_k
)
test2 = (
np.abs(min(1 - np.mod(hkl_m[1], 1), np.mod(hkl_m[1], 1)) - k[j2][1]) < tol_k
)
test3 = (
np.abs(min(1 - np.mod(hkl_m[2], 1), np.mod(hkl_m[2], 1)) - k[j2][2]) < tol_k
)
if test1 and test2 and test3:
found = 1
k_flag_vec.append(j2) k_flag_vec.append(j2)
break break
else:
if not found:
k_flag_vec.append(len(k)) k_flag_vec.append(len(k))
# Save data # Save data
hkl_list = [ hkl_coord.append([hkl1, hkl2, hkl_m])
hkl1[0],
hkl1[1],
hkl1[2],
hkl2[0],
hkl2[1],
hkl2[2],
hkl_m[0],
hkl_m[1],
hkl_m[2],
]
hkl_coord.append(hkl_list)
num_vec.append(i)
intensity_vec.append(c) intensity_vec.append(c)
file_flag_vec.append(j) file_flag_vec.append(j)
res_vec_x.append(res_x) res_vec_x.append(res_x)
@ -555,29 +519,25 @@ def create():
xs_minor, ys_minor = [], [] xs_minor, ys_minor = [], []
if grid_flag: if grid_flag:
for yy in np.arange(min_grid_y, max_grid_y, 1): for yy in np.arange(min_grid_y, max_grid_y, 1):
hkl1 = np.matmul(M, [0, yy, 0]) hkl1 = M @ [0, yy, 0]
xs.append([-5, 5]) xs.append([min_grid_y, max_grid_y])
ys.append([hkl1[1], hkl1[1]]) ys.append([hkl1[1], hkl1[1]])
for xx in np.arange(min_grid_x, max_grid_x, 1): for xx in np.arange(min_grid_x, max_grid_x, 1):
hkl1 = [xx, min_grid_x, 0] hkl1 = M @ [xx, min_grid_x, 0]
hkl2 = [xx, max_grid_x, 0] hkl2 = M @ [xx, max_grid_x, 0]
hkl1 = np.matmul(M, hkl1)
hkl2 = np.matmul(M, hkl2)
xs.append([hkl1[0], hkl2[0]]) xs.append([hkl1[0], hkl2[0]])
ys.append([hkl1[1], hkl2[1]]) ys.append([hkl1[1], hkl2[1]])
if grid_minor_flag: if grid_minor_flag:
for yy in np.arange(min_grid_y, max_grid_y, 1 / grid_div): for yy in np.arange(min_grid_y, max_grid_y, 1 / grid_div):
hkl1 = np.matmul(M, [0, yy, 0]) hkl1 = M @ [0, yy, 0]
xs_minor.append([min_grid_y, max_grid_y]) xs_minor.append([min_grid_y, max_grid_y])
ys_minor.append([hkl1[1], hkl1[1]]) ys_minor.append([hkl1[1], hkl1[1]])
for xx in np.arange(min_grid_x, max_grid_x, 1 / grid_div): for xx in np.arange(min_grid_x, max_grid_x, 1 / grid_div):
hkl1 = [xx, min_grid_x, 0] hkl1 = M @ [xx, min_grid_x, 0]
hkl2 = [xx, max_grid_x, 0] hkl2 = M @ [xx, max_grid_x, 0]
hkl1 = np.matmul(M, hkl1)
hkl2 = np.matmul(M, hkl2)
xs_minor.append([hkl1[0], hkl2[0]]) xs_minor.append([hkl1[0], hkl2[0]])
ys_minor.append([hkl1[1], hkl2[1]]) ys_minor.append([hkl1[1], hkl2[1]])
@ -587,20 +547,17 @@ def create():
el_x, el_y, el_w, el_h, el_c = [], [], [], [], [] el_x, el_y, el_w, el_h, el_c = [], [], [], [], []
scan_xs, scan_ys, scan_x, scan_y = [], [], [], [] scan_xs, scan_ys, scan_x, scan_y = [], [], [], []
scan_m, scan_s, scan_c, scan_l = [], [], [], [] scan_m, scan_s, scan_c, scan_l = [], [], [], []
for j in range(len(num_vec)): for j in range(len(hkl_coord)):
# Get middle hkl from list # Get middle hkl from list
hklm = [x for x in hkl_coord[j][6:9]] hklm = M @ hkl_coord[j][2]
hklm = np.matmul(M, hklm)
# Decide if point is in the cut # Decide if point is in the cut
proj = np.dot(hklm, o_c) proj = np.dot(hklm, o_c)
if abs(proj - cut_or) >= cut_tol: if abs(proj - cut_or) >= cut_tol:
continue continue
hkl1 = [x for x in hkl_coord[j][0:3]] hkl1 = M @ hkl_coord[j][0]
hkl2 = [x for x in hkl_coord[j][3:6]] hkl2 = M @ hkl_coord[j][1]
hkl1 = np.matmul(M, hkl1)
hkl2 = np.matmul(M, hkl2)
if intensity_flag: if intensity_flag:
markersize = max(1, int(intensity_vec[j] / max(intensity_vec) * 20)) markersize = max(1, int(intensity_vec[j] / max(intensity_vec) * 20))