Changeset 3900

Timestamp:

Apr 15, 2019 4:15:37 PM (4 years ago)

Author:

vondreele

Message:

cursor now reports position/density on contour slice. Contour control has slide bar for setting max; renames the other contour slide bar as Rho max for the green density point plots
contours grid set to match map grid resolution.

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (7 diffs)
• GSASIIplot.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -3667 +3667 @@
         return Rhos
         
-    Blk = 8     #8 seems optimal
+    Blk = 400     #400 doesn't seem to matter
     nBlk = len(XYZ)//Blk        #select Blk so this is an exact divide
     mapShape = np.array(rho.shape)

trunk/GSASIIphsGUI.py

@@ -5193 +5193 @@
             'backColor':[0,0,0],'depthFog':False,'Zclip':50.0,'cameraPos':50.,'Zstep':0.5,
             'radiusFactor':0.85,'contourLevel':1.,'bondRadius':0.1,'ballScale':0.33,
-            'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,
+            'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,'unitCellBox':True,'contourMax':1.0,
             'showABC':True,'selectedAtoms':[],'Atoms':[],'oldxy':[],'magMult':1.0,
             'bondList':{},'viewDir':[1,0,0],'Plane':[[0,0,1],False,False,0.0,[255,255,0]]}
@@ -5212 +5212 @@
         if 'contourLevel' not in drawingData:
             drawingData['contourLevel'] = 1.
+        if 'contourMax' not in drawingData:
+            drawingData['contourMax'] = 1.
         if 'viewDir' not in drawingData:
             drawingData['viewDir'] = [0,0,1]
@@ -6130 +6132 @@
             def OnContourLevel(event):
                 drawingData['contourLevel'] = contourLevel.GetValue()/100.
-                contourLevelTxt.SetLabel(' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
+                contourLevelTxt.SetLabel(' Rho maximum: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
                 G2plt.PlotStructure(G2frame,data)
 
@@ -6209 +6211 @@
             
             if generalData['Map']['rhoMax']:
-                contourLevelTxt = wx.StaticText(drawOptions,-1,' Contour level: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
+                contourLevelTxt = wx.StaticText(drawOptions,-1,' Rho maximum: '+'%.2f'%(drawingData['contourLevel']*generalData['Map']['rhoMax']))
                 slideSizer.Add(contourLevelTxt,0,WACV)
                 contourLevel = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['contourLevel']))
@@ -6256 +6258 @@
                 G2plt.PlotStructure(G2frame,data)
                 
+            def OnContourMax(event):
+                drawingData['contourMax'] = contourMax.GetValue()/100.
+                contourMaxTxt.SetLabel(' Max.: '+'%.2f'%(drawingData['contourMax']*generalData['Map']['rhoMax']))
+                G2plt.PlotStructure(G2frame,data)
+
             def OnViewPoint(event):
                 event.Skip()
@@ -6345 +6352 @@
             showSizer.Add(line2Sizer)
             
-            if generalData['Map']['rhoMax'] and drawingData['unitCellBox']:
+            if generalData['Map']['rhoMax']:
                 line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
             
@@ -6352 +6359 @@
                 showCS.SetValue(drawingData['showSlice'])            
                 line3Sizer.Add(showCS,0,WACV)
+                contourMaxTxt = wx.StaticText(drawOptions,-1,' Max.: '+'%.2f'%(drawingData['contourMax']*generalData['Map']['rhoMax']))
+                line3Sizer.Add(contourMaxTxt,0,WACV)
+                contourMax = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,size=(150,25),value=int(100*drawingData['contourMax']))
+                contourMax.SetRange(1,100)
+                contourMax.Bind(wx.EVT_SLIDER, OnContourMax)
+                line3Sizer.Add(contourMax,1,wx.EXPAND|wx.RIGHT)
                 
                 showSizer.Add(line3Sizer)

trunk/GSASIIplot.py

@@ -7983 +7983 @@
                     G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
                 Draw('move')
+        elif drawingData['showSlice']:
+            View = GL.glGetIntegerv(GL.GL_VIEWPORT)
+            Tx,Ty,Tz = drawingData['viewPoint'][0]
+            tx,ty,tz = GLU.gluProject(Tx,Ty,Tz)
+            Cx,Cy,Cz = GLU.gluUnProject(newxy[0],View[3]-newxy[1],tz)
+            rho = G2mth.getRho([Cx,Cy,Cz],mapData)
+            G2frame.G2plotNB.status.SetStatusText('Cursor position: %.4f, %.4f, %.4f; density: %.4f'%(Cx,Cy,Cz,rho),1)
+            
         
     def OnMouseWheel(event):
@@ -8782 +8790 @@
                 for plane in Planes:
                     RenderPlane(plane,color)
-            if drawingData['showSlice']:
-                if len(D4mapData.get('rho',[])):        #preferentially select 4D map if there
-                    rho = D4mapData['rho'][:,:,:,int(G2frame.tau*10)]   #pick current tau 3D slice
-                elif len(mapData['rho']):               #ordinary 3D map
-                    rho = mapData['rho']
-                else:
-                    return
-                from matplotlib.backends.backend_agg import FigureCanvasAgg
-                import matplotlib.pyplot as plt
-                Model = GL.glGetDoublev(GL.GL_MODELVIEW_MATRIX)
-                invModel = nl.inv(Model)
-                msize = 5.      #-5A - 5A slice
-                npts = int(2*msize/0.25)
-                VP = np.array(drawingData['viewPoint'][0])
-                SX,SY = np.meshgrid(np.linspace(-1.,1.,npts),np.linspace(-1.,1.,npts))
-                SXYZ = msize*np.dstack((SX,SY,np.zeros_like(SX)))
-                SXYZ = np.reshape(np.inner(SXYZ,invModel[:3,:3].T)+VP[nxs,nxs,:],(-1,3))
-                Z = np.reshape(G2mth.getRhos(SXYZ,rho),(npts,npts))
-                plt.rcParams['figure.facecolor'] = (1.,1.,1.,.5)
-                plt.cla()
-                plt.contour(Z,colors='k',linewidths=1)
-                plt.axis("off")
-                plt.subplots_adjust(bottom=0.,top=1.,left=0.,right=1.,wspace=0.,hspace=0.)
-                canvas = plt.get_current_fig_manager().canvas
-                agg = canvas.switch_backends(FigureCanvasAgg)
-                agg.draw()
-                img, (width, height) = agg.print_to_buffer()
-                Zimg = np.frombuffer(img, np.uint8).reshape((height, width, 4))
-                RenderViewPlane(msize*eplane,Zimg,width,height)
+        if drawingData['showSlice']:
+            if len(D4mapData.get('rho',[])):        #preferentially select 4D map if there
+                rho = D4mapData['rho'][:,:,:,int(G2frame.tau*10)]   #pick current tau 3D slice
+            elif len(mapData['rho']):               #ordinary 3D map
+                rho = mapData['rho']
+            else:
+                return
+            Rmax = np.max(rho)*drawingData['contourMax']
+            from matplotlib.backends.backend_agg import FigureCanvasAgg
+            import matplotlib.pyplot as plt
+            Model = GL.glGetDoublev(GL.GL_MODELVIEW_MATRIX)
+            invModel = nl.inv(Model)
+            msize = 5.      #-5A - 5A slice
+            mRes = generalData['Map']['Resolution']/2.
+            npts = int(2*msize/mRes)
+            VP = np.array(drawingData['viewPoint'][0])
+            SX,SY = np.meshgrid(np.linspace(-1.,1.,npts),np.linspace(-1.,1.,npts))
+            SXYZ = msize*np.dstack((SX,SY,np.zeros_like(SX)))
+            SXYZ = np.reshape(np.inner(SXYZ,invModel[:3,:3].T)+VP[nxs,nxs,:],(-1,3))
+            Z = np.reshape(G2mth.getRhos(SXYZ,rho),(npts,npts))
+            Z = np.where(Z<=Rmax,Z,Rmax)
+            plt.rcParams['figure.facecolor'] = (1.,1.,1.,.5)
+            plt.rcParams['figure.figsize'] = [6.0,6.0]
+            plt.cla()
+            plt.contour(Z,colors='k',linewidths=1)
+            plt.axis("off")
+            plt.subplots_adjust(bottom=0.,top=1.,left=0.,right=1.,wspace=0.,hspace=0.)
+            canvas = plt.get_current_fig_manager().canvas
+            agg = canvas.switch_backends(FigureCanvasAgg)
+            agg.draw()
+            img, (width, height) = agg.print_to_buffer()
+            Zimg = np.frombuffer(img, np.uint8).reshape((height, width, 4))
+            RenderViewPlane(msize*eplane,Zimg,width,height)
                 
         try: