def test_tasAngleBetweenReflections():
lattice = Cell(6.11, 6.11, 11.35, 90.0, 90.0, 120.0)
B = lattice.calculateBMatrix()
r1 = tasReflection(qh=1.0, qk=-2.0, ql=0.0)
r2 = tasReflection(qh=-1.5, qk=1.1, ql=1.0)
angle = tasAngleBetweenReflections(B, r1, r2)
assert (np.isclose(angle, 131.993879212))
def test_calcTwoTheta():
lattice = Cell(6.11, 6.11, 11.35, 90.0, 90.0, 120.0)
B = lattice.calculateBMatrix()
hkl = [[0, 0, 0], [1, 0, 0], [0, 1, 0], [-1, 0, 0], [0, -1, 0], [0, 0, 1],
[0, 0, -1], [2, -1, 3]]
result = [
0.0, 44.93975435373514, 44.93975435373514, 44.93975435373514,
44.93975435373514, 20.52777682289506, 20.52777682289506,
116.61092637820377
]
for (h, k, ll), res in zip(hkl, result):
qm = np.linalg.norm(np.dot(B, [h, k, ll]))
r1 = tasReflection(ki=1.553424,
kf=1.553424,
qh=h,
qk=k,
ql=ll,
qm=qm,
monochromator_two_theta=74.2,
a3=0.0,
sample_two_theta=-200,
sgu=0.0,
sgl=0.0,
analyzer_two_theta=74.2)
tt = calcTwoTheta(B, r1, 1)
if not np.isclose(tt, res):
print('Two theta for ({},{},{})={} '
'but expected {}'.format(h, k, ll, tt, res))
assert False
try:
h, k, ll = 10, -10, 10
qm = np.linalg.norm(np.dot(B, [h, k, ll])) # HKL is far out of reach
r1 = tasReflection(ki=1.553424,
kf=1.553424,
qh=h,
qk=k,
ql=ll,
qm=qm,
monochromator_two_theta=74.2,
a3=0.0,
sample_two_theta=-200,
sgu=0.0,
sgl=0.0,
analyzer_two_theta=74.2)
tt = calcTwoTheta(B, r1, 1)
assert False
except RuntimeError:
assert True
def test_calcPlaneNormal():
lattice = Cell(6.11, 6.11, 11.35, 90.0, 90.0, 120.0)
B = lattice.calculateBMatrix()
HKL1 = [[1, 0, 0], [1, 1, 0], [1, 0, 0]]
HKL2 = [[0, 1, 0], [1, -1, 0], [0, 0, 1]]
result = [[0, 0, 1], [0, 0, 1], [0, 0, 1]]
for hkl1, hkl2, res in zip(HKL1, HKL2, result):
qm = np.linalg.norm(np.dot(B, hkl1))
r1 = tasReflection(ki=1.553424,
kf=1.553424,
qh=hkl1[0],
qk=hkl1[1],
ql=hkl1[2],
qm=qm,
monochromator_two_theta=74.2,
a3=0.0,
sample_two_theta=-200,
sgu=0.0,
sgl=0.0,
analyzer_two_theta=74.2)
tt = calcTwoTheta(B, r1, 1)
r1.angles.sample_two_theta = tt
r1.angles.a3 = calcTheta(r1.ki, r1.kf, tt)
print('r1.a3: ', r1.a3)
qm = np.linalg.norm(np.dot(B, hkl2))
r2 = tasReflection(ki=1.553424,
kf=1.553424,
qh=hkl2[0],
qk=hkl2[1],
ql=hkl2[2],
qm=qm,
monochromator_two_theta=74.2,
a3=0.0,
sample_two_theta=-200,
sgu=0.0,
sgl=0.0,
analyzer_two_theta=74.2)
tt = calcTwoTheta(B, r2, 1)
r2.angles.sample_two_theta = tt
r2.angles.a3 = calcTheta(r2.ki, r2.kf, tt) +\
tasAngleBetweenReflections(B, r1, r2)
print('r2.a3: ', r2.a3)
planeNormal = calcPlaneNormal(r1, r2)
if not np.all(np.isclose(planeNormal, res)):
print('Plane normal for {} and {} = '
'{} but expected {}'.format(hkl1, hkl2, planeNormal, res))
assert False
def test_makeAuxReflection():
lattice = Cell(12.32, 3.32, 9.8, 92, 91, 120)
B = lattice.calculateBMatrix()
E = 22
ki = energyToK(E)
h, k, ll = 1, 0, -1
qm = np.linalg.norm(np.dot(B, [h, k, ll]))
r1 = tasReflection(ki=ki,
kf=ki,
qh=h,
qk=k,
ql=ll,
qm=qm,
monochromator_two_theta=74.2,
a3=12.2,
sgu=0.0,
sgl=0.0,
analyzer_two_theta=74.2)
tt = calcTwoTheta(B, r1, -1)
r1.angles.sample_two_theta = tt
r2 = makeAuxReflection(B, r1, -1.0, [3, 1, -1])
assert (np.isclose(r2.a3, 35.875022341))
assert (np.isclose(r2.sample_two_theta, -64.129182823))
try:
r2 = makeAuxReflection(B, r1, -1.0, [30, 1, -1])
assert False
except RuntimeError:
assert True
def _rfl_to_reflection(self, r):
"""convert a reflection from reflection list format to internal
tasublib format """
# ei, ef is assumed to be in aux
ki = energyToK(r[2][0])
kf = energyToK(r[2][1])
qe = tasQEPosition(ki, kf, r[0][0], r[0][1], r[0][2], .0)
angles = tasAngles(0, r[1][0], r[1][1], r[1][2], r[1][3], 0)
return tasReflection(qe=qe, angles=angles)
def test_calcTasQAngles():
# SeCuO3
latticeSeCuo = Cell(7.725, 8.241, 8.502, 90.0, 99.16, 90.0)
Ei = 5.0000076
ki = energyToK(Ei)
Ef = 4.9221945
kf = energyToK(Ef)
r1 = tasReflection(ki=ki,
kf=kf,
qh=2,
qk=1,
ql=0,
a3=47.841908,
sample_two_theta=-71.840689064,
sgl=0,
sgu=0)
r2 = tasReflection(ki=ki,
kf=kf,
qh=2,
qk=-1,
ql=0,
a3=-1.819579944281713,
sample_two_theta=-71.840689064,
sgl=0,
sgu=0)
UB = calcTasUBFromTwoReflections(latticeSeCuo, r1, r2)
planeNormal = calcPlaneNormal(r1, r2)
ss = -1
a3Off = 0.0
for (h, k,
l), a3, a4 in zip([[r1.qh, r1.qk, r1.ql], [r2.qh, r2.qk, r2.ql]],
[r1.a3, r2.a3],
[r1.sample_two_theta, r2.sample_two_theta]):
R = tasReflection(ki=ki, kf=kf, qh=h, qk=k, ql=l)
qm = np.linalg.norm(np.dot(UB, [h, k, l]))
qe = tasQEPosition(ki, kf, R.qh, R.qk, R.ql, qm=qm)
angles = calcTasQAngles(UB, planeNormal, ss, a3Off, qe)
assert (np.isclose(a3, angles.a3))
assert (np.isclose(a4, angles.sample_two_theta))
def test_tasReflectionToHC():
lattice = Cell(12.32, 3.32, 9.8, 93, 45, 120)
B = lattice.calculateBMatrix()
energy = 5.00
K = energyToK(energy)
reflection = tasReflection(ki=K, kf=K, qh=2, qk=0, ql=-1)
hc = tasReflectionToHC(reflection, B)
result = np.array([+0.434561180, -0.005347733, -0.102040816]) * 2 * np.pi
assert (np.all(np.isclose(hc, result)))
def test_calcTasUVectorFromAngles():
tR = tasReflection(ki=1.5,
kf=2.5,
qh=1,
qk=2,
ql=3,
qm=2.0,
monochromator_two_theta=72,
a3=10.0,
sample_two_theta=-60.6,
sgu=0.1,
sgl=-0.1,
analyzer_two_theta=50.0)
assert (np.all(
np.isclose(calcTasUVectorFromAngles(tR),
np.array([+0.955598330, -0.294664334, +0.002182125]))))
def test_calcTasUBFromTwoReflections():
lattices = []
r1s = []
r2s = []
UBs = []
# YMnO3, Eu
latticeYMnO3 = Cell(6.11, 6.11, 11.35, 90.0, 90.0, 120.0)
Ei = 5.0
ki = energyToK(Ei)
Ef = 4.96
kf = energyToK(Ef)
r1 = tasReflection(ki=ki,
kf=kf,
qh=0,
qk=-1,
ql=0,
a3=-60,
sample_two_theta=-45.23,
sgl=0,
sgu=0)
r2 = tasReflection(ki=ki,
kf=kf,
qh=1,
qk=0,
ql=0,
a3=0,
sample_two_theta=-45.23,
sgl=0,
sgu=0)
UB = np.array([[0.023387708, -0.150714153, 0.0],
[-0.187532612, -0.114020655, -0.0],
[0.0, -0.0, -0.088105727]])
lattices.append(latticeYMnO3)
r1s.append(r1)
r2s.append(r2)
UBs.append(UB)
# PbTi
latticePbTi = Cell(9.556, 9.556, 7.014, 90.0, 90.0, 90.0)
Ei = 5.0000076
ki = energyToK(Ei)
Ef = 4.924756
kf = energyToK(Ef)
r1 = tasReflection(ki=ki,
kf=kf,
qh=0,
qk=0,
ql=2,
a3=74.2,
sample_two_theta=-71.1594,
sgl=0,
sgu=0)
r2 = tasReflection(ki=ki,
kf=kf,
qh=1,
qk=1,
ql=2,
a3=41.33997,
sample_two_theta=-81.6363,
sgl=0,
sgu=0)
UB = np.array([[0.06949673, 0.0694967, -0.048957292],
[-0.025409263, -0.025409255, -0.13390279],
[-0.07399609, 0.07399613, -4.2151984E-9]])
lattices.append(latticePbTi)
r1s.append(r1)
r2s.append(r2)
UBs.append(UB)
# SecuO3
latticeSeCuo = Cell(7.725, 8.241, 8.502, 90.0, 99.16, 90.0)
Ei = 5.0000076
ki = energyToK(Ei)
Ef = 4.9221945
kf = energyToK(Ef)
r1 = tasReflection(ki=ki,
kf=kf,
qh=2,
qk=1,
ql=0,
a3=47.841908,
sample_two_theta=-72.0,
sgl=0,
sgu=0)
r2 = tasReflection(ki=ki,
kf=kf,
qh=2,
qk=-1,
ql=0,
a3=-1.8000551,
sample_two_theta=-72.0,
sgl=0,
sgu=0)
UB = np.array([[0.066903256, -0.10436039, 0.009677114],
[-0.11276933, -0.061914437, -0.016311338],
[-0.0, 0.0, -0.11761938]])
lattices.append(latticeSeCuo)
r1s.append(r1)
r2s.append(r2)
UBs.append(UB)
# SICS
cellSX = Cell(9.297644, 3.032419, 10.769930, 90., 90., 90.)
ki = energyToK(5.)
r1 = tasReflection(ki=ki,
kf=ki,
qh=2,
qk=0,
ql=0,
a3=-21.92,
sample_two_theta=-51.57,
sgu=.057,
sgl=-.844)
r2 = tasReflection(ki=ki,
kf=ki,
qh=0,
qk=1,
ql=0,
a3=52.03,
sample_two_theta=-83.659,
sgu=.377,
sgl=.025)
UB = np.array([[0.6741724, -.13984819, 0.00833411],
[-0.04554178, -2.06723436, -0.0044177],
[0.00997698, 0.01365775, -0.5833245]])
UB /= 2. * np.pi
lattices.append(cellSX)
r1s.append(r1)
r2s.append(r2)
UBs.append(UB)
for lat, r1, r2, UBSix in zip(lattices, r1s, r2s, UBs):
UB = calcTasUBFromTwoReflections(lat, r1, r2)
assert (np.all(np.isclose(UB, UBSix * 2 * np.pi, atol=1e-6)))
def test_tasReflection_initialization():
tR = tasReflection(ki=1.5,
kf=2.5,
qh=1,
qk=2,
ql=3,
qm=2.0,
monochromator_two_theta=72,
a3=0.0,
sample_two_theta=60.6,
sgl=0.1,
sgu=-0.1,
analyzer_two_theta=50.0)
for key, val in {
'ki': 1.5,
'kf': 2.5,
'qh': 1,
'qk': 2,
'ql': 3,
'qm': 2.0,
'monochromator_two_theta': 72,
'a3': 0.0,
'sample_two_theta': 60.6,
'sgl': 0.1,
'sgu': -0.1,
'analyzer_two_theta': 50.0
}.items():
assert (np.isclose(getattr(tR, key), val))
qe = tasQEPosition(1.25, 2.0, -3, 2, -0, 1.2)
angles = tR.angles
tR2 = tasReflection(qe, angles)
angles2 = tR2.angles
qe2 = tR2.qe
for key in [
'monochromator_two_theta', 'a3', 'sample_two_theta', 'sgl', 'sgu',
'analyzer_two_theta'
]:
assert (np.isclose(getattr(angles2, key), getattr(angles, key)))
for key, val in {
'ki': 1.25,
'kf': 2.0,
'qh': -3,
'qk': 2,
'ql': -0,
'qm': 1.2
}.items():
assert (np.isclose(getattr(qe, key), val))
assert (np.isclose(getattr(qe, key), getattr(qe2, key)))
# pylint: disable=pointless-statement
try:
tR2.notExisting
assert (False)
except AttributeError as e:
str(e)
assert True