Changeset 1142

Timestamp:

Nov 7, 2013 3:47:59 PM (8 years ago)

Author:

vondreele

Message:

add 2*Fo-Fc omit to Fourier map collection

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -1377 +1377 @@
                 phasep = complex(a,b)
                 phasem = complex(a,-b)
-                F = np.sqrt(Fosq)
+                Fo = np.sqrt(Fosq)
+                if '2Fo-Fc' in mapData['MapType']:
+                    F = 2.*np.sqrt(Fosq)-np.sqrt(Fcsq)
+                else:
+                    F = np.sqrt(Fosq)
                 h,k,l = hkl+Hmax
                 Fhkl[h,k,l] = F*phasep

trunk/GSASIIphsGUI.py

@@ -546 +546 @@
             if 'cutOff' not in Map:
                 Map['cutOff'] = 100.0
-            mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','Patterson']
+            mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Omit','2Fo-Fc Omit','Patterson']
             refList = data['Histograms'].keys()
             if not generalData['AtomTypes']:
@@ -4899 +4899 @@
             PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, reflName)
             reflData = G2frame.PatternTree.GetItemPyData(PatternId)[1]
-        if mapData['MapType'] == 'Omit':
+        if 'Omit' in mapData['MapType']:
             pgbar = wx.ProgressDialog('Omit map','Blocks done',65, 
             style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE)