Changeset 3329

Timestamp:

Mar 30, 2018 2:25:41 PM (5 years ago)

Author:

vondreele

Message:

fix 2 integer divide errors in the Omit map routine
fix error detection for missing structure factors for fourier & charge flip routines

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -3071 +3071 @@
     M = np.mgrid[0:4,0:4,0:4]
     blkIds = np.array(list(zip(M[0].flatten(),M[1].flatten(),M[2].flatten())))
-    iBeg = blkIds*rho0.shape/4
-    iFin = (blkIds+1)*rho0.shape/4
+    iBeg = blkIds*rho0.shape//4
+    iFin = (blkIds+1)*rho0.shape//4
     rho_omit = np.zeros_like(rho0)
     nBlk = 0

trunk/GSASIIphsGUI.py

@@ -8725 +8725 @@
             G2frame.ErrorDialog('Fourier map error','Fourier map type not defined')
             return
-        if not len(reflNames):
+        if not reflNames[0]:
             G2frame.ErrorDialog('Fourier map error','No reflections defined for Fourier map')
             return
         phaseName = generalData['Name']
         ReflData = GetReflData(G2frame,phaseName,reflNames)
-        if ReflData == None: return
+        if ReflData == None: 
+            G2frame.ErrorDialog('Fourier map error','No reflections defined for Fourier map')
+            return
         if 'Omit' in mapData['MapType']:
             dim = '3D '
@@ -8823 +8825 @@
         flipData = generalData['Flip']
         reflNames = flipData['RefList']
-        if not len(reflNames):
+        if not reflNames[0]:
             G2frame.ErrorDialog('Charge flip error','No reflections defined for charge flipping')
             return
         phaseName = generalData['Name']
         ReflData = GetReflData(G2frame,phaseName,reflNames)
-        if ReflData == None: return
+        if ReflData == None: 
+            G2frame.ErrorDialog('Charge flip error','No reflections defined for charge flipping')
+            return
         pgbar = wx.ProgressDialog('Charge flipping','Residual Rcf =',101.0, 
             style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT)
@@ -8859 +8863 @@
         flipData = generalData['Flip']
         reflNames = flipData['RefList']
-        if not len(reflNames):
+        if not reflNames[0]:
             G2frame.ErrorDialog('Charge flip error','No reflections defined for charge flipping')
             return
         phaseName = generalData['Name']
         ReflData = GetReflData(G2frame,phaseName,reflNames)
-        if ReflData == None: return
+        if ReflData == None: 
+            G2frame.ErrorDialog('Charge flip error','No reflections defined for charge flipping')
+            return
         pgbar = wx.ProgressDialog('Charge flipping','Residual Rcf =',101.0, 
             style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT)