Changeset 4974

Timestamp:

Jun 24, 2021 4:32:34 PM (2 years ago)

Author:

vondreele

Message:

fix single crystal merge routines (missing Instrument Parameters)
add rhombohedral cases to merge(R 3, R-3, R 3 & R -3 m)
fix an unknown G2frame.PatternId? bug

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIIlattice.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIplot.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -227 +227 @@
         MatSizer.Add(transSizer)
         mainSizer.Add(MatSizer)
-        laueClass = ['triclinic','monoclinic','orthorhombic','trigonal(H)','tetragonal','hexagonal','cubic']
+        laueClass = ['triclinic','monoclinic','orthorhombic','trigonal(H)','trigonal(R)','tetragonal','hexagonal','cubic']
         centroLaue = {'triclinic':['-1',],'monoclinic':['2/m','1 1 2/m','2/m 1 1',],
-            'orthorhombic':['m m m',],'trigonal(H)':['-3','-3 m 1','-3 1 m',],    \
+            'orthorhombic':['m m m',],'trigonal(H)':['-3','-3 m 1','-3 1 m',],'trigonal(R)':['-3','-3 m'],\
             'tetragonal':['4/m','4/m m m',],'hexagonal':['6/m','6/m m m',],'cubic':['m 3','m 3 m']}
         noncentroLaue = {'triclinic':['1',],'monoclinic':['2','2 1 1','1 1 2','m','m 1 1','1 1 m',],
             'orthorhombic':['2 2 2','m m 2','m 2 m','2 m m',],
-            'trigonal(H)':['3','3 1 2','3 2 1','3 m 1','3 1 m',],
+            'trigonal(H)':['3','3 1 2','3 2 1','3 m 1','3 1 m',],'trigonal(R)':['3','3 m'],
             'tetragonal':['4','-4','4 2 2','4 m m','-4 2 m','-4 m 2',], \
             'hexagonal':['6','-6','6 2 2','6 m m','-6 m 2','-6 2 m',],'cubic':['2 3','4 3 2','-4 3 m']}
@@ -7096 +7096 @@
         newData[1]['RefList'] = mergeRef
         Id = G2frame.GPXtree.AppendItem(parent=G2frame.root,text=newName)
-        G2frame.GPXtree.SetItemPyData(
-            G2frame.GPXtree.AppendItem(Id,text='Comments'),Comments)
+        G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Comments'),Comments)
+        G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Instrument Parameters'),Inst)
+        G2frame.GPXtree.SetItemPyData(G2frame.GPXtree.AppendItem(Id,text='Reflection List'),{})  #dummy entry for GUI use
         G2frame.GPXtree.SetItemPyData(Id,newData)
-        G2frame.GPXtree.SetItemPyData(
-            G2frame.GPXtree.AppendItem(Id,text='Instrument Parameters'),Inst)
-        G2frame.GPXtree.SetItemPyData(
-            G2frame.GPXtree.AppendItem(Id,text='Reflection List'),{})  #dummy entry for GUI use
                    
     def OnErrorAnalysis(event):

trunk/GSASIIlattice.py

@@ -1497 +1497 @@
       centrosymmetric Laue groups::
        
-            ['-1','2/m','112/m','2/m11','mmm','-42m','-4m2','4/mmm','-3',
+            ['-1','2/m','112/m','2/m11','mmm','-42m','-4m2','4/mmm','-3','-3m',
             '-31m','-3m1','6/m','6/mmm','m3','m3m']
      
@@ -1503 +1503 @@
      
            ['1','2','211','112','m','m11','11m','222','mm2','m2m','2mm',
-           '4','-4','422','4mm','3','312','321','31m','3m1','6','-6',
+           '4','-4','422','4mm','3','312','321','3m','31m','3m1','6','-6',
            '622','6mm','-62m','-6m2','23','432','-43m']
      
@@ -1661 +1661 @@
         HKLFT[:3] = np.where(HKLFT[1]>-2*HKLFT[0],np.squeeze(np.inner(HKLF[:,:3],matdmp[nxs,:,:])).T,HKLFT[:3])
         HKLFT[:3] = np.squeeze(np.inner(HKLF[:,:3],mat32[nxs,:,:])).T
-    elif Laue == '3 m 1':
+    elif (Laue == '3 m 1' or Laue == '3 m'):
         HKLFT[:3] = np.where(HKLFT[1]<0,np.squeeze(np.inner(HKLF[:,:3],mat32[nxs,:,:])).T,HKLFT[:3])
         HKLFT[:3] = np.where((HKLFT[1]+HKLFT[0])<0,np.squeeze(np.inner(HKLF[:,:3],mat32[nxs,:,:])).T,HKLFT[:3])
@@ -1673 +1673 @@
         HKLFT[:3] = np.where((HKLFT[2]==0)&(HKLFT[0]<0),-np.squeeze(np.inner(HKLF[:,:3],mat31[nxs,:,:])).T,HKLFT[:3])
         HKLFT[:3] = np.where(HKLFT[0]<0,np.squeeze(np.inner(HKLF[:,:3],-mat31[nxs,:,:])).T,HKLFT[:3])    
-    elif Laue == '-3 m 1':  #ok
+    elif (Laue == '-3 m 1' or Laue == '-3 m'):  #ok
         HKLFT[:3] = np.where(HKLFT[1]<0,np.squeeze(np.inner(HKLF[:,:3],mat32[nxs,:,:])).T,HKLFT[:3])
         HKLFT[:3] = np.where((HKLFT[1]+HKLFT[0])<0,np.squeeze(np.inner(HKLF[:,:3],mat32[nxs,:,:])).T,HKLFT[:3])

trunk/GSASIIphsGUI.py

@@ -9489 +9489 @@
 ##### DData routines - GUI stuff in GSASIIddataGUI.py. Used for Phase/data "Edit Phase" menu
     def OnHklfAdd(event):
-        keyList = data['Histograms'].keys()
+        keyList = list(data['Histograms'].keys())
         TextList = []
         if not G2frame.GPXtree.GetCount():
@@ -9500 +9500 @@
                 TextList.append(name)
             item, cookie = G2frame.GPXtree.GetNextChild(G2frame.root, cookie)                        
-            if not TextList: 
-                G2G.G2MessageBox(G2frame,'No reflections')
-                return
+        if not TextList: 
+            G2G.G2MessageBox(G2frame,'No reflections')
+            return
         dlg = G2G.G2MultiChoiceDialog(G2frame, 'Select reflection sets to use',
             'Use data',TextList)

trunk/GSASIIplot.py

@@ -1183 +1183 @@
         Page.SetToolTipString(HKLtext)
         G2frame.G2plotNB.status.SetStatusText('H = '+HKLtext,0)
-                                 
+    
+    if not G2frame.PatternId:
+        return                             
     Name = G2frame.GPXtree.GetItemText(G2frame.PatternId)
     if not Title:

trunk/GSASIIstrIO.py

@@ -534 +534 @@
             datum[1][1]['FF'] = {}
             HKLFdata['Data'] = datum[1][1]
-            HKLFdata[data[1][0]] = data[1][1]       #Instrument parameters
+            HKLFdata['Instrument Parameters'] = dict(data)['Instrument Parameters']
             HKLFdata['Reflection Lists'] = None
             HKLFdata['Residuals'] = {}