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Vectorize ang2hkl calculations

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This commit is contained in:
usov_i 2023-01-26 14:45:18 +01:00
parent 4b6994a9f3
commit 30d08733a7
2 changed files with 61 additions and 5 deletions
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6
pyzebra/app/panel_hdf_viewer.py
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@ -987,11 +987,7 @@ def calculate_hkl(scan, index):
else:
raise ValueError(f"Unknown geometry type '{geometry}'")
for xi in np.arange(IMAGE_W):
for yi in np.arange(IMAGE_H):
h[yi, xi], k[yi, xi], l[yi, xi] = pyzebra.ang2hkl(
wave, ddist, gammad, om, chi, phi, nud, ub_inv, xi, yi
)
h, k, l = pyzebra.ang2hkl_det(wave, ddist, gammad, om, chi, phi, nud, ub_inv)
return h, k, l

60
pyzebra/xtal.py
View File

@ -2,6 +2,13 @@ import numpy as np
from numba import njit
pi_r = 180 / np.pi
IMAGE_W = 256
IMAGE_H = 128
XNORM = 128
YNORM = 64
XPIX = 0.734
YPIX = 1.4809
@njit(cache=True)
@ -283,6 +290,59 @@ def ang2hkl(wave, ddist, gammad, om, ch, ph, nud, ub_inv, x, y):
return hkl
def ang2hkl_det(wave, ddist, gammad, om, chi, phi, nud, ub_inv):
"""Calculate hkl-indices of a reflection from its position (x,y,angles) at the 2d-detector"""
xv, yv = np.meshgrid(range(IMAGE_W), range(IMAGE_H))
xobs = (xv.ravel() - XNORM) * XPIX
yobs = (yv.ravel() - YNORM) * YPIX
a = xobs
b = ddist * np.cos(yobs / ddist)
z = ddist * np.sin(yobs / ddist)
d = np.sqrt(a * a + b * b)
gamma = gammad + np.arctan2(a, b) * pi_r
nu = nud + np.arctan2(z, d) * pi_r
gamma_r = gamma / pi_r
nu_r = nu / pi_r
z4 = np.vstack(
(
np.sin(gamma_r) * np.cos(nu_r) / wave,
(np.cos(gamma_r) * np.cos(nu_r) - 1) / wave,
np.sin(nu_r) / wave,
)
)
om_r = om / pi_r
dum3 = np.zeros((3, 3))
dum3[0, 0] = np.cos(om_r)
dum3[1, 0] = np.sin(om_r)
dum3[0, 1] = -dum3[1, 0]
dum3[1, 1] = dum3[0, 0]
dum3[2, 2] = 1
chi_r = chi / pi_r
dum2 = np.zeros((3, 3))
dum2[0, 0] = np.cos(chi_r)
dum2[2, 0] = np.sin(chi_r)
dum2[1, 1] = 1
dum2[0, 2] = -dum2[2, 0]
dum2[2, 2] = dum2[0, 0]
phi_r = phi / pi_r
dum1 = np.zeros((3, 3))
dum1[0, 0] = np.cos(phi_r)
dum1[1, 0] = np.sin(phi_r)
dum1[0, 1] = -dum1[1, 0]
dum1[1, 1] = dum1[0, 0]
dum1[2, 2] = 1
hkl = (ub_inv @ dum1 @ dum2 @ dum3 @ z4).reshape(3, IMAGE_H, IMAGE_W)
return hkl
def ang2hkl_1d(wave, ga, om, ch, ph, nu, ub_inv):
"""Calculate hkl-indices of a reflection from its position (angles) at the 1d-detector"""
z1 = z1frmd(wave, ga, om, ch, ph, nu)