def test_func_interface(self):
xr = xrd.XRDCalculator()
# Test that functions and function arguments are properly
# accepted/rejected
# Case 1:
# Wrong kind of function
def bad_func(x):
return x
self.assertRaisesRegexp(ValueError,
"Invalid peak_func passed to set_peak_func",
xr.set_peak_func, bad_func)
# Case 2:
# Right function, wrong arguments
def good_func(x, w, a, b, c=0.2):
return x * w * a * b * c
bad_args = [0]
self.assertRaisesRegexp(
ValueError, """Invalid number of peak_f_args passed to
set_peak_func""", xr.set_peak_func,
good_func, bad_args)
# Case 3:
# All good
good_args = [0, 0]
try:
xr.set_peak_func(peak_func=good_func, peak_f_args=good_args)
except:
self.fail("Good function not accepted")
def test_powder_peaks(self):
xr = xrd.XRDCalculator()
abc = [[3, 5, 10], [np.pi / 2, np.pi / 2, np.pi / 2]]
peaks_nosym = xr.powder_peaks(latt_abc=abc)
peaks_sym = xr.powder_peaks(latt_abc=abc, n=230, o=1)
# A very crude test for now
self.assertTrue(len(peaks_nosym.theta2) >= len(peaks_sym.theta2))
def test_lebail_fit(self):
xr = xrd.XRDCalculator()
# Define a fake experimental spectrum to fit
peak_n = 3
th2_axis = np.linspace(0, np.pi, 1000)
xpeaks = XraySpectrum(
np.random.random(peak_n) * np.pi, [], [], [],
np.random.random(peak_n) * 3.0 + 1.0, xr.lambdax)
# Build a simulated spectrum
xpeaks_exp_mock, simul_peaks = xr.spec_simul(xpeaks, th2_axis)
# Now clear the intensities
np.copyto(xpeaks.intensity, np.ones(peak_n))
# And carry out the leBail fit
xpeaks, simul_spec, simul_peaks, rwp = xr.lebail_fit(
xpeaks, xpeaks_exp_mock)
self.assertAlmostEqual(rwp, 0.0)