Changeset 2167

Timestamp:

Mar 12, 2016 3:46:58 PM (7 years ago)

Author:

vondreele

Message:

clean up of stacking fault stuff

Location:

trunk

Files:

• GSASIIIO.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (7 diffs)
• GSASIIplot.py (modified) (8 diffs)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIIO.py

@@ -2409 +2409 @@
                 else:
                     newVals.append(float(val))                
-            atomRec = [atomName,atomType,'',newVals[0],newVals[1],newVals[2],newVals[4],newVals[3]/78.9568]
+            atomRec = [atomName,atomType,newVals[0],newVals[1],newVals[2],newVals[4],newVals[3]/78.9568]
             Layer['Layers'][-1]['Atoms'].append(atomRec)
             N += 1

trunk/GSASIIphsGUI.py

@@ -2392 +2392 @@
         laueChoice = ['-1','2/m(ab)','2/m(c)','mmm','-3','-3m','4/m','4/mmm',
             '6/m','6/mmm','axial','unknown']
-        colLabels = ['Name','Type','refine','x','y','z','frac','Uiso']
+        colLabels = ['Name','Type','x','y','z','frac','Uiso']
         transLabels = ['Prob','Dx','Dy','Dz','refine','plot']
-        colTypes = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
+        colTypes = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+ \
             3*[wg.GRID_VALUE_FLOAT+':10,5',]+2*[wg.GRID_VALUE_FLOAT+':10,4',] #x,y,z,frac,Uiso
         transTypes = [wg.GRID_VALUE_FLOAT+':10,3',]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
-            [wg.GRID_VALUE_CHOICE+": ,P,PX,PY,PZ,PXY,PXZ,PYZ,PXYZ,X,Y,Z,XY,XZ,YZ,XYZ",wg.GRID_VALUE_BOOL,]
+            [wg.GRID_VALUE_CHOICE+": ,P",wg.GRID_VALUE_BOOL,]
         plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],
             'viewPoint':[[0.,0.,0.],[]],}
@@ -2530 +2530 @@
             Trans = data['Layers']['Transitions']
             if len(Trans):
-                Trans.append([[0.,0.,0.,0.,''] for trans in Trans])
+                Trans.append([[0.,0.,0.,0.,'',False] for trans in Trans])
                 for trans in Trans:
-                    trans.append([0.,0.,0.,0.,''])
+                    trans.append([0.,0.,0.,0.,'',False])
             else:
-                Trans = [[1.,0.,0.,0.,''],]
-            #modify transition probability matrix as well - add new row/column
+                Trans = [[[1.,0.,0.,0.,'',False],],]
+            data['Layers']['Transitions'] = Trans
             UpdateLayerData()
             
@@ -2549 +2549 @@
                 
             def OnAddAtom(event):
-                Layer['Atoms'].append(['Unk','Unk','',0.,0.,0.,1.,0.01])
+                Layer['Atoms'].append(['Unk','Unk',0.,0.,0.,1.,0.01])
                 UpdateLayerData()
                 
@@ -2577 +2577 @@
             def OnDrawLayer(event):
                 drawLayer.SetValue(False)
+                if len(Layers['Layers'][il]['Atoms']) == 0:
+                    wx.MessageBox('No atoms in this layer to plot',caption='Data error',style=wx.ICON_EXCLAMATION)
+                    return
                 G2plt.PlotLayers(G2frame,Layers,[il,],plotDefaults)
                 
@@ -2623 +2626 @@
             atomGrid.SetTable(atomTable,True)
             atomGrid.SetScrollRate(0,0)    #get rid of automatic scroll bars
-            for c in range(3,6):
+            for c in range(2,5):
                 attr = wx.grid.GridCellAttr()
                 attr.IncRef()               #fix from Jim Hester
@@ -2638 +2641 @@
                 Obj = event.GetEventObject()
                 Yi = Indx[Obj.GetId()]               
+                if len(Layers['Layers'][Yi]['Atoms']) == 0:
+                    wx.MessageBox('No atoms in this layer to plot',caption='Data error',style=wx.ICON_EXCLAMATION)
+                    return
                 Xi,c =  event.GetRow(),event.GetCol()
                 if Xi >= 0 and c == 5:   #plot column
+                    if len(Layers['Layers'][Xi]['Atoms']) == 0:
+                        wx.MessageBox('No atoms in this layer to plot',caption='Data error',style=wx.ICON_EXCLAMATION)
+                        return
                     Obj.SetCellValue(Xi,5,'')
                     G2plt.PlotLayers(G2frame,Layers,[Yi,Xi,],plotDefaults)
@@ -2678 +2687 @@
                 try:
                     vals = [int(val)-1 for val in vals]
+                    if not all([0 <= val < len(Names) for val in vals]):
+                        raise ValueError
                 except ValueError:
-                    plotSeq.SetValue('Error in string '+vals)
-                plotSeq.SetValue('')
+                    plotSeq.SetValue('Error in string '+plotSeq.GetValue())
+                    return
                 G2plt.PlotLayers(G2frame,Layers,vals,plotDefaults)
             

trunk/GSASIIplot.py

@@ -5814 +5814 @@
         atNames = [atom[0] for atom in Layers['Layers'][layer]['Atoms']]
         atTypes = [atom[1] for atom in Layers['Layers'][layer]['Atoms']]
-        XYZ = np.array([atom[3:6] for atom in Layers['Layers'][layer]['Atoms']])
+        XYZ = np.array([atom[2:5] for atom in Layers['Layers'][layer]['Atoms']])
         if '-1' in Layers['Layers'][layer]['Symm']:
             atNames += atNames
@@ -5844 +5844 @@
     XYZ = newXYZ
     Bonds = FindBonds(AtTypes,XYZ)
+    
+    def OnPlotKeyPress(event):
+        if event.GetKeyCode() > 255:
+            return
+        keyCode = chr(min(255,event.GetKeyCode()))
+        dx = 0.
+        dy = 0.
+        dz = 0.
+        if keyCode == 'L':
+            Page.labels = not Page.labels
+            Draw('labels')
+            return
+        if len(laySeq) != 2:
+            return
+        Trans = Layers['Transitions']
+        Yi,Xi = laySeq
+        if keyCode == 'X':
+            dx = 0.001
+            if event.shiftDown:
+                dx *= -1.
+        elif keyCode == 'Y':
+            dy = 0.001
+            if event.shiftDown:
+                dy *= -1.
+        elif keyCode == 'Z':
+            dz = 0.001
+            if event.shiftDown:
+                dz *= -1.
+        Trans[Yi][Xi][1] += dx
+        Trans[Yi][Xi][2] += dy
+        Trans[Yi][Xi][3] += dz
+        Draw('shift')
             
     def OnMouseDown(event):
@@ -5897 +5929 @@
         V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
         Tx,Ty,Tz = defaults['viewPoint'][0]
-        Tx += V[0]*0.1
-        Ty += V[1]*0.1
-        Tz += V[2]*0.1
+        delt = 0.01
+        Tx += V[0]*delt
+        Ty += V[1]*delt
+        Tz += V[2]*delt
         defaults['viewPoint'][0] =  np.array([Tx,Ty,Tz])
         
@@ -6011 +6044 @@
         aspect = float(VS[0])/float(VS[1])
         Zclip = 500.0
+        Tx,Ty,Tz = defaults['viewPoint'][0]
         Q = defaults['Quaternion']
         SetBackground()
@@ -6029 +6063 @@
         glMultMatrixf(matRot.T)
         glMultMatrixf(A4mat.T)
+        glTranslate(-Tx,-Ty,-Tz)
         RenderUnitVectors(0.,0.,0.)
         radius = 0.2
@@ -6037 +6072 @@
             RenderSphere(x,y,z,radius,color)
             RenderBonds(x,y,z,Bonds[iat],0.05,color)
-            RenderLabel(x,y,z,'  '+AtNames[iat],matRot)
-        if Page.context: Page.canvas.SetCurrent(Page.context)    # wx 2.9 fix
+            if Page.labels:
+                RenderLabel(x,y,z,'  '+AtNames[iat],matRot)
+#        if Page.context: Page.canvas.SetCurrent(Page.context)    # wx 2.9 fix
         Page.canvas.SwapBuffers()
 
@@ -6052 +6088 @@
         Page = G2frame.G2plotNB.nb.GetPage(plotNum)
         Page.views = False
+        Page.labels = False
         view = False
         altDown = False
+    Page.Choice = (' key press','l: shift left','r: shift right','d: shift down','u: shift up',
+            't: toggle labels',)
+    Page.keyPress = OnPlotKeyPress
     Page.SetFocus()
     Font = Page.GetFont()
@@ -6061 +6101 @@
     Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
     Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
+    Page.canvas.Bind(wx.wx.EVT_KEY_UP, OnPlotKeyPress)
     Page.canvas.Bind(wx.EVT_SIZE, OnSize)
     Page.camera['position'] = defaults['cameraPos']

trunk/GSASIIpwd.py

@@ -1819 +1819 @@
             df.write('NONE\n')
         for ia,atom in enumerate(layer['Atoms']):
-            [name,atype,Q,x,y,z,frac,Uiso] = atom
+            [name,atype,x,y,z,frac,Uiso] = atom
             if '-1' in layer['Symm'] and [x,y,z] == [0.,0.,0.]:
                 frac /= 2.