Changeset 750

Timestamp:

Sep 5, 2012 10:43:15 AM (10 years ago)

Author:

vondreele

Message:

put inverse checker back in SearchMap?
add atom rename facility
update of Map peaks when map/peaks are shifted by U/D/L/R key commands

Location:

trunk

Files:

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

trunk/GSASIImath.py

@@ -934 +934 @@
         rho[rMM[0]:rMP[0],rMM[1]:rMP[1],rMM[2]:rMP[2]] = peakFunc(x1,rX,rY,rZ,rhoPeak,res,SGData['SGLaue'])
         rho = np.roll(np.roll(np.roll(rho,-rMI[2],axis=2),-rMI[1],axis=1),-rMI[0],axis=0)
-#    if SGData['SGInv']:                 #check origin location & fix it if needed - centrosymmetric only
-#        Ocheck = np.zeros_like(rho)
-#        for ipeak in peaks:
-#            for opeak in peaks:           
-#                dx = ((opeak-ipeak)*incre)%incre
-#                if np.any(dx):      #avoid self vector
-#                    Ocheck[dx[0],dx[1],dx[2]] += 1
-#        dxMax = np.unravel_index(np.argmax(Ocheck),rho.shape)
-#        print 'Inversion at:',dxMax,' shift by ;',dxMax-mapHalf,' map size:',rho.shape
-#        rho = np.roll(np.roll(np.roll(rho,dxMax[2],axis=2),dxMax[1],axis=1),dxMax[0],axis=0)
-#        for peak in peaks:
-#            peak = (peak-(dxMax+mapHalf)/incre)%1.0
+    if SGData['SGInv']:                 #check origin location & fix it if needed - centrosymmetric only
+        Ocheck = np.zeros_like(rho)
+        for ipeak in peaks:
+            for opeak in peaks:           
+                dx = ((opeak-ipeak)*incre)%incre
+                if np.any(dx):      #avoid self vector
+                    Ocheck[dx[0],dx[1],dx[2]] += 1
+        dxMax = np.unravel_index(np.argmax(Ocheck),rho.shape)
+        print ' Inversion at:',dxMax,' shift by ;',dxMax-mapHalf
+        rho = np.roll(np.roll(np.roll(rho,dxMax[2],axis=2),dxMax[1],axis=1),dxMax[0],axis=0)
+        for peak in peaks:
+            peak = (peak-(dxMax+mapHalf)/incre)%1.0
         
     return np.array(peaks),np.array([mags,]).T,np.array([dzeros,]).T

trunk/GSASIIphsGUI.py

@@ -1388 +1388 @@
             generalData = data['General']
             colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
-            choices = ['Type','x','y','z','frac','I/A','Uiso']
+            choices = ['Type','Name','x','y','z','frac','I/A','Uiso']
             dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
             if dlg.ShowModal() == wx.ID_OK:
@@ -1413 +1413 @@
                     FillAtomsGrid()
                 dlg.Destroy()
+            elif parm in ['Name',]:
+                dlg = wx.MessageDialog(G2frame,'Do you really want to rename the selected atoms?','Rename', 
+                    wx.YES_NO | wx.ICON_QUESTION)
+                try:
+                    result = dlg.ShowModal()
+                    if result == wx.ID_YES:
+                        for r in indx:
+                            El = atomData[r][cid+1]
+                            if len(El) in [2,4]:
+                                atomData[r][cid] = El[:2]+'(%d)'%(r+1)
+                            else:
+                                atomData[r][cid] = El[:1]+'(%d)'%(r+1)
+                    FillAtomsGrid()
+                finally:
+                    dlg.Destroy()
+                    
             elif parm in ['I/A']:
                 choices = ['Isotropic','Anisotropic']
@@ -3966 +3982 @@
             colLabels = ['mag','x','y','z','dzero']
             Types = 5*[wg.GRID_VALUE_FLOAT+':10,4',]
-            MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
-            MapPeaks.SetTable(MapPeaksTable, True)
+            G2frame.MapPeaksTable = G2gd.Table(mapPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types)
+            MapPeaks.SetTable(G2frame.MapPeaksTable, True)
             MapPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect)
             for r in range(MapPeaks.GetNumberRows()):

trunk/GSASIIplot.py

@@ -2432 +2432 @@
             SetMapRoll(dirDict[key])
             SetPeakRoll(dirDict[key])
+            SetMapPeaksText(mapPeaks)
         Draw()
             
@@ -2531 +2532 @@
                 names = [child.GetName() for child in panel]
                 panel[names.index('viewPoint')].SetValue('%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]))
+                
+    def SetMapPeaksText(mapPeaks):
+        page = getSelection()
+        if page:
+            if G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
+                G2frame.MapPeaksTable.SetData(mapPeaks)
+                panel = G2frame.dataDisplay.GetPage(page).GetChildren()
+                names = [child.GetName() for child in panel]
+                panel[names.index('grid window')].Refresh()
             
     def ClearSelectedAtoms():
@@ -2610 +2620 @@
             peak[1:4] += dxy
             peak[1:4] %= 1.
+            peak[4] = np.sqrt(np.sum(np.inner(Amat,peak[1:4])**2))
                 
     def SetTranslation(newxy):