def test_calcTwoTheta():
from cell import Cell
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, l), res in zip(hkl, result):
qm = np.linalg.norm(np.dot(B, [h, k, l]))
r1 = tasReflection(ki=1.553424,
kf=1.553424,
qh=h,
qk=k,
ql=l,
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, l, tt, res)) # pragma: no cover
assert (False) # pragma: no cover
try:
h, k, l = 10, -10, 10
qm = np.linalg.norm(np.dot(B, [h, k, l])) # HKL is far out of reach
r1 = tasReflection(ki=1.553424,
kf=1.553424,
qh=h,
qk=k,
ql=l,
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 # pragma: no cover
except RuntimeError:
assert True
def test_tasAngleBetweenReflections():
from cell import Cell
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_calcPlaneNormal():
from cell import Cell
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)) # pragma: no cover
assert False # pragma: no cover
def test_tasReflectionToQC():
r = tasQEPosition(ki=1.5, kf=2.5, qh=1, qk=2, ql=3, qm=2.0)
from cell import Cell
lattice = Cell(6.11, 6.11, 11.35, 90.0, 90.0, 120.0)
B = lattice.calculateBMatrix()
Q = tasReflectionToQC(r, B)
assert (np.all(
np.isclose(
Q,
np.array([+0.377970716, +0.327332242, +0.264317181]) * 2 * np.pi))
) # 2*pi for convention change
def test_tasReflectionToHC():
from cell import Cell
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 # From Six
assert (np.all(np.isclose(hc, result)))
def test_makeAuxReflection():
from cell import Cell
lattice = Cell(12.32, 3.32, 9.8, 92, 91, 120)
B = lattice.calculateBMatrix()
E = 22
ki = energyToK(E)
h, k, l = 1, 0, -1
qm = np.linalg.norm(np.dot(B, [h, k, l]))
r1 = tasReflection(ki=ki,
kf=ki,
qh=h,
qk=k,
ql=l,
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]) # HKL is far out of reach
assert False # pragma: no cover
except RuntimeError:
assert True
