add test for dynamical_theta_offset

python/tests/test_xray.py

@@ -18,6 +18,7 @@
 
 
 from xraydb.xray import (chantler_data, formula_to_mass_fracs,
+                         dynamical_theta_offset,
                          _validate_mass_fracs, mass_fracs_to_molar_fracs,
                          transmission_sample)
 
@@ -610,6 +611,12 @@ def dw_fwhm(energy, crystal, hkl):
     assert_allclose(dw_fwhm(10000, 'Si', (3, 1, 1)), 0.301, rtol=0.02)
     assert_allclose(dw_fwhm(20000, 'Si', (3, 1, 1)), 0.593, rtol=0.02)
 
+def test_dynamical_offset():
+    t_off = dynamical_theta_offset(10000, 'Si', hkl=(1,1,1))*1e6
+
+    assert t_off > 24
+    assert t_off < 26
+
 
 def test_ionchamber_fluxes():
     ic1 = ionchamber_fluxes(gas='helium', volts=1.25, length=20.0,

python/xraydb/xray.py

@@ -974,7 +974,6 @@ def ionchamber_fluxes(gas='nitrogen', volts=1.0, length=100.0, energy=10000.0,
                   photo=flux_photo, incoherent=flux_incoh, coherent=flux_coh)
 
 
-
 def dynamical_theta_offset(energy, crystal='Si', hkl=(1, 1, 1), a=None,
                            m=1, polarization='s'):
     """angular offset from Bragg diffraction for a perfect signle crystal
@@ -1032,7 +1031,6 @@ def dynamical_theta_offset(energy, crystal='Si', hkl=(1, 1, 1), a=None,
         gscale *= (1 + abs(np.cos(2*theta)))/2.0
     elif polarization.startswith('p'):
         gscale *= abs(np.cos(2*theta))
-    print(theta*180/np.pi)
     return 8*gscale*(f0(crystal, 0)[0] + f1)*np.tan(theta)/np.pi