fix bug in reflectometry data

implement drawing of deformation surface on ball like atoms - not complete

Author: vondreele

GSASII/GSASIIphsGUI.py

@@ -12186,6 +12186,16 @@ def OnDelHarm(event):
                         del Harm[1][item]
             wx.CallAfter(UpdateDeformation,dId)
 
+        def OnShowDef(event):
+            dId = Indx[event.GetEventObject().GetId()]
+            deformationData[-dId]['showDef'] = not deformationData[-dId]['showDef']
+            G2plt.PlotStructure(G2frame,data)
+        
+        def OnAtCol(event):
+            dId = Indx[event.GetEventObject().GetId()]
+            deformationData[-dId]['atColor'] = not deformationData[-dId]['atColor']
+            G2plt.PlotStructure(G2frame,data)
+            
         # UpdateDeformation executable code starts here
         alpha = ['A','B','C','D','E','F','G','H',]
         generalData = data['General']
@@ -12246,6 +12256,18 @@ def OnDelHarm(event):
             plotAtm.Bind(wx.EVT_BUTTON,OnPlotAtm)
             Indx[plotAtm.GetId()] = dId
             lineSizer.Add(plotAtm,0,WACV)
+            deformationData[-dId]['showDef'] = deformationData[-dId].get('showDef',False)
+            deformationData[-dId]['atColor'] = deformationData[-dId].get('atColor',True)
+            showDef = wx.CheckBox(deformation,label='show def.?')
+            showDef.SetValue(deformationData[-dId]['showDef'])
+            Indx[showDef.GetId()] = dId
+            showDef.Bind(wx.EVT_CHECKBOX,OnShowDef)
+            lineSizer.Add(showDef,0,WACV)
+            atCol = wx.CheckBox(deformation,label='use atom colors?')
+            atCol.SetValue(deformationData[-dId]['atColor'])
+            Indx[atCol.GetId()] = dId
+            atCol.Bind(wx.EVT_CHECKBOX,OnAtCol)
+            lineSizer.Add(atCol,0,WACV)
             delAtm = wx.Button(deformation,label='Delete')
             delAtm.Bind(wx.EVT_BUTTON,OnDelAtm)
             Indx[delAtm.GetId()] = dId

GSASII/GSASIIplot.py

@@ -7204,13 +7204,6 @@ def Draw(caller='',Fade=[],NPkey=False):
                             radius = ballScale*drawingData['sizeH']
                     else:
                         radius = 0.0
-                # elif 'Q' in atom[ct]:       #spinning rigid body - set shell color
-                #     for Srb in RBdata.get('Spin',[]):
-                #         if Srb == generalData['SpnIds'][atom[ci]]:
-                #             fade = True
-                #             Info = G2elem.GetAtomInfo(RBdata['Spin'][Srb]['atType'])
-                #             atColor = [Info['Color'],]
-                #             break
                 else:
                     if 'vdW' in atom[cs]:
                         radius = vdwScale*vdWRadii[atNum]
@@ -7254,7 +7247,33 @@ def Draw(caller='',Fade=[],NPkey=False):
                                 else:
                                     RenderSphere(x,y,z,radius[ish][0],atColor[ish],True,shape=[60,30])
                 else:
-                    RenderSphere(x,y,z,radius,atColor)
+                    #### put deformation texture on sphere here
+                    if atom[ci] in deformationData:
+                        defCtrls = deformationData[-atom[ci]]
+                        defParms = deformationData[atom[ci]]
+                        SytSym = G2spc.SytSym(atom[cx:cx+3],SGData)[0]
+                        if defCtrls.get('showDef',False):
+                            useAtColor = defCtrls.get('atColor',True) 
+                            atcolor = None
+                            if useAtColor:
+                                atcolor = atColor*255
+                            if defCtrls['Radial'] == 'Slater':
+                                SHC = defParms[0][1]
+                                SHC = {item.replace('D','C'):SHC[item] for item in SHC if item not in ['Ne','kappa']}
+                            UVMat = defCtrls['UVmat']
+                            Npsi,Ngam = 90,45 
+                            PSI,GAM = np.mgrid[0:Npsi,0:Ngam]   #[azm,pol]
+                            PSI = PSI.flatten()*360./Npsi  #azimuth 0-360 ncl
+                            GAM = GAM.flatten()*180./Ngam  #polar 0-180 incl
+                            Rp,PSIp,GAMp = G2mth.RotPolbyM(np.ones_like(PSI),PSI,GAM,UVMat)
+                            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,atcolor,shape=[Npsi,Ngam],Texture=P.T,ifFade=False)
+                        else:
+                            RenderSphere(x,y,z,radius,atColor)
+                    else:
+                        RenderSphere(x,y,z,radius,atColor)
                 if 'sticks' in atom[cs]:
                     RenderBonds(x,y,z,Bonds,bondR,bndColor)
             elif 'ellipsoids' in atom[cs]:
@@ -7540,7 +7559,7 @@ def OnFocus(event):
         mcsaTypes = np.reshape(mcsaTypes,(nuniq*neqv))
         mcsaBonds = FindPeaksBonds(mcsaXYZ)
     drawAtoms = drawingData.get('Atoms',[])
-
+    deformationData = data.get('Deformations',{})
     mapData = {'MapType':False, 'rho':[]}
     showBonds = False
     if 'Map' in generalData:

GSASII/GSASIIpwdplot.py

@@ -1709,7 +1709,7 @@ def onPartialConfig(event):
         G2frame.dataWindow.moveDiffCurve.Enable(False)
         G2frame.dataWindow.moveTickLoc.Enable(False)
         G2frame.dataWindow.moveTickSpc.Enable(False)
-    elif 'SAS' in plottype:
+    elif plottype in ['SASD','REFD']:
         Page.phaseList = Phases = []
     elif G2frame.GPXtree.GetItemText(G2frame.PickId) in ['Reflection Lists','Limits']:
         # get reflection positions for other places where they are displayed