Changeset 4494

Timestamp:

Jun 18, 2020 10:10:00 AM (3 years ago)

Author:

vondreele

Message:

make voids permanent,add show options for map & voids, draw voids as blue dots

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (11 diffs)
• GSASIIplot.py (modified) (5 diffs)

trunk/GSASIIphsGUI.py

@@ -1467 +1467 @@
             'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],'magMult':1.0,
             'bondList':{},'viewDir':[1,0,0],'Plane':[[0,0,1],False,False,0.0,[255,255,0]],
-            'peakMoveView':True,'PeakDistRadius':0.0,
-            'atomsExpandRadius':5.,'atomsDistRadius':2.5,
+            'peakMoveView':True,'PeakDistRadius':0.0,'showVoids':False,'showMap':False,
+            'atomsExpandRadius':5.,'atomsDistRadius':2.5,'Voids':[],
         }
     for key in defaultDrawing:
@@ -7356 +7356 @@
         if 'SymFade' not in drawingData:
             drawingData['SymFade'] = False
+        if 'Voids' not in drawingData:
+            drawingData['Voids'] = []
+            drawinData['showVoids'] = False
+            drawingData['showMap'] = False
         cx,ct,cs,ci = [0,0,0,0]
         if generalData['Type'] in ['nuclear','faulted',]:
@@ -8397 +8401 @@
         rMax = max(data['General']['vdWRadii'])
         cell = data['General']['Cell'][1:7]
+        drawingData = data['Drawing']
         voidDlg = wx.Dialog(G2frame,wx.ID_ANY,
                     'Void computation parameters',
@@ -8407 +8412 @@
         voidPar = {'a':1., 'b':1., 'c':1., 'grid':.25, 'probe':0.5}
         for i in ('a', 'b', 'c'):
-            mainSizer.Add(
-                G2G.G2SliderWidget(voidDlg,voidPar,i,
-                               'Max '+i+' value: ',0.,xmax,100))
-            
+            mainSizer.Add(G2G.G2SliderWidget(voidDlg,voidPar,i,
+                'Max '+i+' value: ',0.,xmax,100))
         hSizer = wx.BoxSizer(wx.HORIZONTAL)
         hSizer.Add(wx.StaticText(voidDlg,wx.ID_ANY,'Grid spacing (A)'))
@@ -8440 +8443 @@
         voidDlg.Destroy()
         if res != wx.ID_OK: return
-        res = VoidMap(data, voidPar['a'], voidPar['b'], voidPar['c'],
+        drawingData['Voids'] = VoidMap(data, voidPar['a'], voidPar['b'], voidPar['c'],
                           voidPar['grid'],voidPar['probe'])
-        G2plt.PlotStructure(G2frame,data,
-                        voidMap=res,voidRadius=voidPar['probe'])  
+        drawingData['showVoids'] = True
+        G2plt.PlotStructure(G2frame,data)
         
 ################################################################################
@@ -8628 +8631 @@
             def OnSymFade(event):
                 drawingData['SymFade'] = symFade.GetValue()
+                G2plt.PlotStructure(G2frame,data)
+                
+            def OnShowMap(event):
+                drawingData['showMap'] = showMap.GetValue()
+                G2plt.PlotStructure(G2frame,data)
+                
+            def OnShowVoids(event):
+                drawingData['showVoids'] = showVoids.GetValue()
                 G2plt.PlotStructure(G2frame,data)
                 
@@ -8764 +8775 @@
             symFade.SetValue(drawingData['SymFade'])
             line3Sizer.Add(symFade,0,WACV)
+            showMap = wx.CheckBox(drawOptions,-1,label=' Show density map?')
+            showMap.Bind(wx.EVT_CHECKBOX, OnShowMap)
+            showMap.SetValue(drawingData['showMap'])
+            line3Sizer.Add(showMap,0,WACV)
+            showVoids = wx.CheckBox(drawOptions,-1,label=' Show void map?')
+            showVoids.Bind(wx.EVT_CHECKBOX, OnShowVoids)
+            showVoids.SetValue(drawingData['showVoids'])
+            line3Sizer.Add(showVoids,0,WACV)
             showSizer.Add(line3Sizer)
             
@@ -8887 +8906 @@
         mainSizer.Add(PlaneSizer(),0,)
         G2G.HorizontalLine(mainSizer,drawOptions)
-        mainSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,
-                                        'On map peak selection:'),0,WACV)
-        mainSizer.Add(G2G.G2CheckBox(drawOptions,'Move view point',
-                                         drawingData,'peakMoveView'))
+        mainSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,'On map peak selection:'),0,WACV)
+        mainSizer.Add(G2G.G2CheckBox(drawOptions,'Move view point',drawingData,'peakMoveView'))
         mapSizer = wx.FlexGridSizer(0,3,5,5)
         mapSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,'Show Map points within:'),0,WACV)
         mapSizer.Add(G2G.ValidatedTxtCtrl(drawOptions,drawingData,'PeakDistRadius',
-                            xmin=0.0,xmax=5.0,nDig=(10,1),size=(50,-1)))
+            xmin=0.0,xmax=5.0,nDig=(10,1),size=(50,-1)))
         mapSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,u"\u212B"),0,WACV)
         mapSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,'Show atoms within:'),0,WACV)
         mapSizer.Add(G2G.ValidatedTxtCtrl(drawOptions,drawingData,'atomsExpandRadius',
-                            xmin=0.0,xmax=15.0,nDig=(10,1),size=(50,-1)))
+            xmin=0.0,xmax=15.0,nDig=(10,1),size=(50,-1)))
         mapSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,u"\u212B"),0,WACV)
         mapSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,'Label distance to atoms within:'),0,WACV)
         mapSizer.Add(G2G.ValidatedTxtCtrl(drawOptions,drawingData,'atomsDistRadius',
-                            xmin=0.0,xmax=15.0,nDig=(10,1),size=(50,-1)))
+            xmin=0.0,xmax=15.0,nDig=(10,1),size=(50,-1)))
         mapSizer.Add(wx.StaticText(drawOptions,wx.ID_ANY,u"\u212B"),0,WACV)
         mainSizer.Add(mapSizer)
@@ -11884 +11901 @@
         data['Drawing']['contourLevel'] = 1.
         data['Drawing']['mapSize'] = 10.
+        data['Drawing']['showMap'] = True
         print (dim+mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig))
         UpdateDrawAtoms()
@@ -11891 +11909 @@
         generalData = data['General']
         generalData['Map'] = mapDefault.copy()
+        data['Drawing']['showMap'] = False
         G2plt.PlotStructure(G2frame,data)
         
@@ -12028 +12047 @@
         data['Drawing']['contourLevel'] = 1.
         data['Drawing']['mapSize'] = 10.
+        data['Drawing']['showMap'] = True
         print (' Charge flip map computed: rhomax = %.3f rhomin = %.3f sigma = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']),mapSig))
         if mapData['Rcf'] < 99.:

trunk/GSASIIplot.py

@@ -7928 +7928 @@
 ################################################################################
             
-def PlotStructure(G2frame,data,firstCall=False,pageCallback=None,
-                    voidMap=[],voidRadius=.1):
+def PlotStructure(G2frame,data,firstCall=False,pageCallback=None):
     '''Crystal structure plotting package. Can show structures as balls, sticks, lines,
     thermal motion ellipsoids and polyhedra. Magnetic moments shown as black/red 
@@ -7942 +7941 @@
       update items on the parent page. Currently implemented for
       RB Models tab only
-    :param list voidMap: a list of coordinates to be plotted as small spheres 
-    :param float voidRadius: radius of spheres drawn for void map
     '''
 
@@ -8713 +8710 @@
         GL.glPopMatrix()
         
+    def RenderFadeSphere(x,y,z,radius,color):
+        fade = list(color) + [1.0,]
+        GL.glMaterialfv(GL.GL_FRONT_AND_BACK,GL.GL_AMBIENT_AND_DIFFUSE,fade)
+        GL.glShadeModel(GL.GL_FLAT)
+        GL.glEnable(GL.GL_BLEND)
+        GL.glBlendFunc(GL.GL_SRC_ALPHA,GL.GL_ONE_MINUS_SRC_ALPHA)
+        GL.glPushMatrix()
+        GL.glTranslate(x,y,z)
+        GL.glMultMatrixf(B4mat.T)
+        q = GLU.gluNewQuadric()
+        GLU.gluSphere(q,radius,20,10)
+        GL.glPopMatrix()
+        GL.glDisable(GL.GL_BLEND)
+        GL.glShadeModel(GL.GL_SMOOTH)
+
     def RenderDots(XYZ,RC):
         GL.glEnable(GL.GL_COLOR_MATERIAL)
@@ -9094 +9106 @@
                 RenderLabel(x,y,z,'  '+atom[ct-2],radius,wxGreen,matRot)
 #        glDisable(GL_BLEND)
-        if not FourD and len(rhoXYZ):       #no green dot map for 4D - it's wrong!
+        if not FourD and len(rhoXYZ) and drawingData['showMap']:       #no green dot map for 4D - it's wrong!
             RenderMap(rho,rhoXYZ,indx,Rok)
         if len(Ind) == 1 and pageName == 'Map peaks':
@@ -9251 +9263 @@
 #            agg = canvas.switch_backends(Canvas)
             RenderViewPlane(msize*eplane,Zimg,width,height)
-        for x,y,z in voidMap:
-             RenderSphere(x,y,z,voidRadius,(0,1.,0))
+        if drawingData['showVoids']:
+            for x,y,z in drawingData['Voids']:
+                RenderFadeSphere(x,y,z,.05,(0.,0.,1.))
         try:
             if Page.context: Page.canvas.SetCurrent(Page.context)