# rotation is called 'mu' in the spec-session)
# The second sample rotation ('eta') is lefthanded (-) around y -> y-
# define experimental geometry with respect to the crystalline directions
# of the substrate
hxrd = xu.HXRD((1, 0, 0), (0, 0, 1), en=energy, qconv=qconv)
# tell bounds of angles / (min,max) pair for all motors
# mu,eta,phi detector nu,del
bounds = (0, (0, 90), 0, (-1, 90), (0, 90))
#############################
# call angle fit function
#############################
ang = None
tbegin = time.time()
print("time error (code) qvec angles")
for i in range(100):
qvec = numpy.array((0, 0, i * 0.01))
t0 = time.time()
ang, qerror, errcode = xu.Q2AngFit(qvec, hxrd, bounds, startvalues=ang)
t1 = time.time()
print("%.4f: %.3g (%d) %s %s" %
(t1 - t0, qerror, errcode, str(qvec), str(ang)))
tend = time.time()
print("Total time needed: %.2fsec" % (tend - tbegin))
raise ValueError("maximum of three free motors exceeded")
#############################################
# calculate the angles of Bragg reflections #
#############################################
comment = material.name
nb_reflex = len(reflections)
for idx in range(nb_reflex):
hkl = reflections[idx]
q_material = material.Q(hkl)
q_laboratory = hxrd.Transform(q_material)
print(
comment,
" hkl=",
hkl,
" q=",
np.round(q_material, 5),
" lattice spacing= %.4f" % material.planeDistance(hkl),
"angstroms",
)
# determine the goniometer angles with the correct geometry restrictions
ang, qerror, errcode = xu.Q2AngFit(q_laboratory, hxrd, bounds)
print("angles %s" % (str(np.round(ang, 5))))
# check that qerror is small!!
print(
"sanity check with back-transformation (hkl): ",
np.round(hxrd.Ang2HKL(*ang, mat=material), 5),
"\n",
)
def test_q2angfit(self):
ang, qerror, errcode = xu.Q2AngFit(self.qvec, self.hxrd, self.bounds)
qout = self.hxrd.Ang2Q(*ang)
for i in range(3):
self.assertAlmostEqual(qout[i], self.qvec[i], places=5)
