Merge pull request #773 from HEXRD/simulated-powder-diffraction-fix

some fixes for simulating powder diffraction pattern on an instrument.

Author: psavery

hexrd/instrument/hedm_instrument.py

@@ -485,8 +485,11 @@ def max_resolution(instr):
                 axis=0
             ).reshape(2, np.cumprod(panel.shape)[-1]).T
         )
-        max_tth = min(max_tth, np.min(angps[:, 0]))
-        max_eta = min(max_eta, np.min(angps[:, 1]))
+        mask = ~np.logical_or(
+            np.isclose(angps[:,0], 0),
+            np.isclose(angps[:,1], 0))
+        max_tth = min(max_tth, np.min(angps[mask, 0]))
+        max_eta = min(max_eta, np.min(angps[mask, 1]))
     return max_tth, max_eta
 
 

hexrd/wppf/WPPF.py

@@ -344,6 +344,7 @@ def calctth(self):
                 self.dsp[p][k] = dsp[limit]
                 if sf_f is not None and lfact_sf is not None:
                     sf_f = sf_f[allowed]
+                    lfact_sf = lfact_sf[allowed]
                     self.sf_hkl_factors[p][k] = sf_f[limit]
                     self.sf_lfactor[p][k] = lfact_sf[limit]