Changeset 4847 for trunk

Timestamp:

Mar 9, 2021 8:34:13 AM (2 years ago)

Author:

vondreele

Message:

Add (TBD) hide/showtoggle for single crystal systematic extinctions in Reflection list
fix conversion of Uiso to Uij when Uij == 0
fix SHELX 4 reader

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (7 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• imports/G2sfact.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -5595 +5595 @@
 
     def __init__(self,parent):
-#        wxscroll.ScrolledPanel.__init__(self,parent,wx.ID_ANY,size=parent.GetSize())
         wx.ScrolledWindow.__init__(self,parent,wx.ID_ANY,size=parent.GetSize())
         self.parent = parent
@@ -6081 +6080 @@
         
         # PDR / Reflection Lists
-        G2G.Define_wxId('wxID_SELECTPHASE', ) #some wxIDs defined above in PWDR & SASD
+        G2G.Define_wxId('wxID_SELECTPHASE','wxID_SHOWHIDEEXTINCT' ) #some wxIDs defined above in PWDR & SASD
         self.ReflMenu = wx.MenuBar()
         self.PrefillDataMenu(self.ReflMenu)
@@ -6090 +6089 @@
         self.ReflEdit.Append(G2G.wxID_PWDHKLPLOT,'Plot HKLs','Plot HKLs in 2D')
         self.ReflEdit.Append(G2G.wxID_PWD3DHKLPLOT,'Plot 3D HKLs','Plot HKLs in 3D')
+        self.HideShow = self.ReflEdit.Append(G2G.wxID_SHOWHIDEEXTINCT,'Show/hide extinct reflections')
         self.PostfillDataMenu()
         
@@ -6999 +6999 @@
             'Scale':1.0,'oldxy':[],'viewDir':[1,0,0]},'Super':Super,'SuperVec':SuperVec}
         G2plt.Plot3DSngl(G2frame,newPlot=True,Data=controls,hklRef=refList,Title=phaseName)
+        
+    def OnToggleExt(event):
+        print('TBD')
                   
     def OnMergeHKL(event):
@@ -7208 +7211 @@
             ' Data residual wR: %.3f%% on %d observations'%(data[0]['wR'],data[0]['Nobs'])))
         if kind == 'PWDR':
-            mainSizer.Add(wx.StaticText(G2frame.dataWindow,-1,
-                ' Durbin-Watson statistic: %.3f'%(data[0].get('Durbin-Watson',0.))))
+            DBW = ma.getdata(data[0]['Durbin-Watson'])
+            mainSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Durbin-Watson statistic: %.3f'%DBW))
         for value in data[0]:
             if 'Nref' in value:
@@ -7716 +7719 @@
             G2plt.PlotPatterns(G2frame)
     elif G2frame.GPXtree.GetItemText(item) == 'Reflection Lists':   #powder reflections
+        G2frame.dataWindow.HideShow.Enable(False)
         G2frame.PatternId = G2frame.GPXtree.GetItemParent(item)
         data = G2frame.GPXtree.GetItemPyData(item)
@@ -7724 +7728 @@
         G2plt.PlotPatterns(G2frame)
     elif G2frame.GPXtree.GetItemText(item) == 'Reflection List':    #HKLF reflections
+        G2frame.dataWindow.HideShow.Enable(True)
         G2frame.PatternId = G2frame.GPXtree.GetItemParent(item)
         name = G2frame.GPXtree.GetItemText(G2frame.PatternId)

trunk/GSASIIphsGUI.py

@@ -3285 +3285 @@
                         value = atomData[r][c+1]
                         CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')])
-                        atomData[r][c+1] =  0.0
                         Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True)
                         Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY)
@@ -3295 +3294 @@
                             if CSI[2][i]:
                                 Atoms.SetCellStyle(r,ci,WHITE,False)
+                        atomData[r][c+1] =  0.0
                 elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']:
                     value = atomData[r][c]
@@ -3976 +3976 @@
                 parm = choices[sel][0]
                 for r in indx:                        
-                    if not Atoms.IsReadOnly(r,0):   #not if in RB!
-                        atomData[r][cid] = parm
+                    if Atoms.IsReadOnly(r,0):   #not if in RB!
+                        continue
+                    atomData[r][cid] = parm
+                    if parm == 'A' and not any(atomData[r][cid+2:cid+8]):
+                        sytsym = atomData[r][cs]
+                        CSI = G2spc.GetCSuinel(sytsym)
+                        atomData[r][ci+2:ci+8] = atomData[r][ci+1]*np.array(CSI[3])
                 FillAtomsGrid(Atoms)
             dlg.Destroy()

trunk/GSASIIpwdGUI.py

@@ -4969 +4969 @@
             raise Exception("how did we not find a phase name?")
         
+    def OnToggleExt(event):
+        print('TBD')
+                  
     def OnPageChanged(event):
         '''Respond to a press on a phase tab by displaying the reflections. This
@@ -5008 +5011 @@
         G2frame.Bind(wx.EVT_MENU, OnPlot1DHKL, id=G2G.wxID_1DHKLSTICKPLOT)
         G2frame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=G2G.wxID_PWD3DHKLPLOT)
+        G2frame.Bind(wx.EVT_MENU, OnToggleExt, id=G2G.wxID_SHOWHIDEEXTINCT)
         G2frame.dataWindow.SelectPhase.Enable(False)
     else:

trunk/imports/G2sfact.py

@@ -150 +150 @@
             self.errors = '  Error reading line '+str(line+1)
             if S[0] == '#': continue       #ignore comments, if any
-            h,k,l = S[:4],S[4:8],S[8:12]
-#            h,k,l = S[:12].split()
-            Fo,sigFo = S[12:].split()[:2]
-#                h,k,l,Fo,sigFo = S[:4],S[4:8],S[8:12],S[12:20],S[20:28]
+#           h,k,l,Fo,sigFo = S[:4],S[4:8],S[8:12],S[12:20],S[20:28]
+            h,k,l,Fo,sigFo = S.split()
             h,k,l = [int(h),int(k),int(l)]
             if not any([h,k,l]):