def test_TasUBDEG_CalculateAngles(
): # TODO: Redo these calculations as one needs to do the trick with a3 to calculate anything correctly...
cell = [
6.11, 6.11, 11.35, 1.187430040454027, 1.1874300210500532,
0.5535845899562842, 90., 90., 120., 90., 90., 60.
]
B = calculateBMatrix(cell)
OM = 0.00 # Offset known
sgu = 0.0
sgl = 0.0
UB = calcUBFromAngles(B, OM, sgu, sgl)
planeNormal = np.array([0, 0, 1.0])
qe = np.array([1.0, 0.0, 0.0, 5.0, 5])
ss = 1 # Scattering sense
A3Off = 0.0
UBINV = np.linalg.inv(UB)
QE = np.array([[1.0, 0.0, 0.0, 5.0, 5], [0.0, 0.5, 0.0, 8.0, 9.2],
[-1.1, -0.1, 0.0, 5.4, 4.4]])
for qe in QE:
a3, a4, sgu, sgl = calcTasQAngles(UB, planeNormal, ss, A3Off, qe)
print('------------------\nA3:{}\nA4{}'.format(a3, a4))
hkl = calcTasQH(UBINV, [a3, a4], qe[3], qe[4])[0]
print('{}'.format(hkl))
assert (np.all(np.isclose([sgu, sgl],
0.0))) # Sgu and sgl are 0 by definition
assert (np.all(np.isclose(hkl, qe[:3])))
def calculateA4(self, alignment=1):
cell = self.getCell()
r = self.getAlignment(alignment=alignment)
Cell = calcCell(cell)
B = calculateBMatrix(Cell)
# H,K,L,Ei,Ef
qe = np.concatenate([r[:3], r[-2:]])
A4 = calTwoTheta(B=B, qe=qe, ss=-1)
return A4
def test_TasUBDeg_CreateUB():
UBFile = np.array([[ 1.7459887e-01, 2.4665387e-02, 2.1624945e-08],
[-7.2323568e-02, -1.8736884e-01, -5.1334577e-09],
[ 4.7066340e-08, 1.6969278e-08, -8.8105723e-02]])*2*np.pi
cell = [6.11, 6.11, 11.35, 1.187430040454027, 1.1874300210500532, 0.5535845899562842, 90. , 90. , 120., 90., 90., 120.]
B = calculateBMatrix(cell)
OM = 360-22.500 # Offset known
sgu = 0.0
sgl = 0.0
UB = calcUBFromAngles(B,OM,sgu,sgl)
assert(np.all(np.isclose(UBFile,UB,atol=4)))
def textChangedCalculate(manager):
cell = manager.getCell()
r = manager.getPoint()
Cell = calcCell(cell)
B = calculateBMatrix(Cell)
# H,K,L,Ei,Ef
qe = np.concatenate([r[:3],r[-2:]])
A4 = calTwoTheta(B=B,qe=qe,ss=-1)
qLength = np.linalg.norm(np.dot(B,np.array(r[:3])))
d = WavelengthK(qLength)
dE = r[-2]-r[-1]
manager.scattering_q_label.setText('{:.4}'.format(qLength))
manager.scattering_d_label.setText('{:.4}'.format(d))
manager.scattering_a4_label.setText('{:.4}'.format(A4))
manager.scattering_de_spinBox.setValue(dE)