revise spinRB GUI to include options for shading shells in plot & plot colors for spinning RB

Author: vondreele

GSASII/GSASIIphsGUI.py

@@ -13504,9 +13504,9 @@ def OnDelShell(event):
                     if not RBObj['nSH'][iSh]:
                         shSizer.Add(wx.StaticText(RigidBodies,
                             label=' Select harmonic order or try different equivalent position'))
-                    elif len(RBObj['SHC'][iSh]) > 12:
+                    elif len(RBObj['SHC'][iSh]) > 24:
                         shSizer.Add(wx.StaticText(RigidBodies,
-                            label=' WARNING: More than 12 terms found; use lower harmonic order'))
+                            label=' WARNING: More than 24 terms found; use lower harmonic order'))
                     else:
                         shcSizer = wx.FlexGridSizer(0,9,5,5)
                         for item in RBObj['SHC'][iSh]:
@@ -13526,6 +13526,14 @@ def OnHideSh(event):
                 iSh = Indx[Obj.GetId()]
                 RBObj['hide'][iSh] = not RBObj['hide'][iSh]
                 G2plt.PlotStructure(G2frame,data)
+                
+            def OnAtColor(event):
+                RBObj['useAtColor'] = not RBObj['useAtColor']
+                G2plt.PlotStructure(G2frame,data)
+                
+            def OnFadeShell(event):
+                RBObj['fadeSh'] = not RBObj['fadeSh']
+                G2plt.PlotStructure(G2frame,data)
 
             RBObj['hide'] = RBObj.get('hide',[False for i in range(len(RBObj['atType']))])
             rbId = RBObj['RBId'][0]
@@ -13552,7 +13560,7 @@ def OnHideSh(event):
             hidesh.Bind(wx.EVT_CHECKBOX,OnHideSh)
             Indx[hidesh.GetId()] = 0
             topLine.Add(hidesh,0,WACV)
-            sprbSizer.Add(topLine)
+            sprbSizer.Add(wx.StaticText(RigidBodies,label='Spinning RB orientation parameters for %s:'%RBObj['RBname'][0]))
             sprbSizer.Add(LocationSizer(RBObj,'Spin'))
             choices = [' x ',' y ',' z ','x+y','x+y+z']
             RBObj['symAxis'] = RBObj.get('symAxis',[0,0,1])   #set default as 'z'
@@ -13562,6 +13570,20 @@ def OnHideSh(event):
             symRadioSet.Bind(wx.EVT_RADIOBOX, OnSymRadioSet)
             Indx[symRadioSet.GetId()] = rbId
             sprbSizer.Add(symRadioSet)
+            plotLine = wx.BoxSizer(wx.HORIZONTAL)
+            RBObj['useAtColor'] = RBObj.get('useAtColor',True)
+            atColor = wx.CheckBox(RigidBodies,label='Use atom color?')
+            atColor.SetValue(RBObj['useAtColor'])
+            atColor.Bind(wx.EVT_CHECKBOX,OnAtColor)
+            plotLine.Add(atColor,0,WACV)
+            RBObj['fadeSh'] = RBObj.get('fadeSh',True)
+            fadeShell = wx.CheckBox(RigidBodies,label='Fade shells?')
+            fadeShell.SetValue(RBObj['fadeSh'])
+            fadeShell.Bind(wx.EVT_CHECKBOX,OnFadeShell)
+            plotLine.Add(fadeShell,0,WACV)
+            sprbSizer.Add(plotLine)
+            G2G.HorizontalLine(sprbSizer,RigidBodies)
+            sprbSizer.Add(topLine)
             sprbSizer.Add(SHsizer())
             return sprbSizer
 
@@ -13901,7 +13923,7 @@ def RepaintRBInfo(rbType,rbIndx,Scroll=0):
             rbObj = data['RBModels']['Residue'][resId]
             data['Drawing']['viewPoint'][0] = rbObj['Orig'][0]
             data['Drawing']['Quaternion'] = rbObj['Orient'][0]
-            resSelect = wx.ListBox(RigidBodies,choices=RBnames,style=wx.LB_SINGLE,size=(-1,120))
+            resSelect = wx.ListBox(RigidBodies,choices=RBnames,style=wx.LB_SINGLE,size=(-1,80))
             if resId:
                 resSelect.SetSelection(resId)
                 OnResSelect(None)
@@ -13930,7 +13952,7 @@ def RepaintRBInfo(rbType,rbIndx,Scroll=0):
             rbObj = data['RBModels']['Vector'][vecId]
             data['Drawing']['viewPoint'][0] = rbObj['Orig'][0]
             data['Drawing']['Quaternion'] = rbObj['Orient'][0]
-            vecSelect = wx.ListBox(RigidBodies,choices=RBnames,style=wx.LB_SINGLE,size=(-1,120))
+            vecSelect = wx.ListBox(RigidBodies,choices=RBnames,style=wx.LB_SINGLE,size=(-1,80))
             if vecId is not None:
                 vecSelect.SetSelection(vecId)
                 OnVecSelect(None)
@@ -13955,7 +13977,7 @@ def RepaintRBInfo(rbType,rbIndx,Scroll=0):
             rbObj = data['RBModels']['Spin'][spnId]
             data['Drawing']['viewPoint'][0] = data['Atoms'][AtLookUp[RBObj['Ids'][0]]][cx:cx+3]
             data['Drawing']['Quaternion'] = rbObj['Orient'][0]
-            spnSelect = wx.ListBox(RigidBodies,choices=RBnames,style=wx.LB_SINGLE,size=(-1,120))
+            spnSelect = wx.ListBox(RigidBodies,choices=RBnames,style=wx.LB_SINGLE,size=(-1,80))
             if spnId != -1:
                 spnSelect.SetSelection(spnId)
                 OnSpnSelect(None)

GSASII/GSASIIplot.py

@@ -6707,10 +6707,15 @@ def RenderViewPlane(plane,Z,width,height):
         GL.glDisable(GL.GL_BLEND)
         GL.glShadeModel(GL.GL_SMOOTH)
 
-    def RenderTextureSphere(x,y,z,radius,color,shape=[20,10],Fade=None):
-        SpFade = np.zeros(list(Fade.shape)+[4,],dtype=np.dtype('B'))
-        SpFade[:,:,:3] = Fade[:,:,nxs]*list(color)
-        SpFade[:,:,3] = 60
+    def RenderTextureSphere(x,y,z,radius,ATcolor=None,shape=[20,10],Texture=None,ifFade=True):
+        SpFade = np.zeros(list(Texture.shape)+[4,],dtype=np.dtype('B'))
+        if ATcolor is None:
+            acolor = GetColorMap('RdYlGn')
+            SpFade = acolor(Texture)*255
+        else:
+            SpFade[:,:,:3] = Texture[:,:,nxs]*list(ATcolor)
+        if ifFade:
+            SpFade[:,:,3] = 60
         spID = GL.glGenTextures(1)
         GL.glPixelStorei(GL.GL_UNPACK_ALIGNMENT, 1)
         GL.glEnable(GL.GL_BLEND)
@@ -7220,8 +7225,10 @@ def Draw(caller='',Fade=[],NPkey=False):
                         SytSym = G2spc.SytSym(atom[cx:cx+3],SGData)[0]
                         radius = SpnData.get('Radius',[[1.0,False],])   #patch for missing Radius
                         atColor = SpnData['atColor']
+                        ifFade = SpnData.get('fadeSh',True)
+                        useAtColor = SpnData.get('useAtColor',True)
                         symAxis = np.array(SpnData.get('symAxis',[0,0,1]))
-                        Npsi,Ngam = 60,30       #seems acceptable - don't use smaller!
+                        Npsi,Ngam = 360,180 
                         QA = G2mth.invQ(SpnData['Orient'][0])       #rotate about chosen axis
                         QB = G2mth.make2Quat(symAxis,np.array([0,0,1.]))[0]     #position obj polar axis
                         QP = G2mth.AVdeg2Q(360./Npsi,np.array([0,0,1.])) #this shifts by 1 azimuth pixel
@@ -7236,10 +7243,13 @@ def Draw(caller='',Fade=[],NPkey=False):
                             if not SpnData['hide'][ish]:
                                 if nSH > 0:
                                     SHC = SpnData['SHC'][ish]
+                                    atcolor = None
+                                    if useAtColor:
+                                        atcolor = atColor[ish]
                                     P = G2lat.SHarmcal(SytSym,SHC,PSIp,GAMp).reshape((Npsi,Ngam))
                                     if np.min(P) < np.max(P):
                                         P = (P-np.min(P))/(np.max(P)-np.min(P))
-                                    RenderTextureSphere(x,y,z,radius[ish][0],atColor[ish],shape=[Npsi,Ngam],Fade=P.T)
+                                    RenderTextureSphere(x,y,z,radius[ish][0],atcolor,shape=[Npsi,Ngam],Texture=P.T,ifFade=ifFade)
                                 else:
                                     RenderSphere(x,y,z,radius[ish][0],atColor[ish],True,shape=[60,30])
                 else:
@@ -7431,7 +7441,7 @@ def Draw(caller='',Fade=[],NPkey=False):
             if drawingData.get('showSlice') in [1,]:
                 contourSet = ax0.contour(Z,colors='k',linewidths=1)
             if drawingData.get('showSlice') in [2,3]:
-                acolor = GetColorMap(drawingData.get('contourColor','Paired'))
+                acolor = GetColorMap(drawingData.get('contourColor','GSPaired'))
                 ax0.imshow(ZU,aspect='equal',cmap=acolor,alpha=0.7,interpolation='bilinear')
                 if drawingData.get('showSlice') in [3,]:
                     contourSet = ax0.contour(ZU,colors='k',linewidths=1)

GSASII/GSASIIstrMath.py

@@ -447,7 +447,7 @@ def MakeSpHarmFF(HKL,Amat,Bmat,SHCdict,Tdata,hType,FFtables,ORBtables,BLtables,F
 
     def MakePolar(Orient,QB):
         QA = G2mth.invQ(Orient)       #rotates about chosen axis
-        Q = G2mth.prodQQ(QB,QA)     #might be switched? QB,QA is order for plotting
+        Q = G2mth.prodQQ(QA,QB)     #might be switched? QB,QA is order for plotting
         M = np.inner(G2mth.Q2Mat(Q),Bmat)
         return G2lat.H2ThPh2(np.reshape(HKL,(-1,3)),M)[1:]