fix deformation plotting for Slater/Bessel

Allow additional harmonics for Slater

Author: vondreele

GSASII/GSASIIphsGUI.py

@@ -12034,7 +12034,8 @@ def OnPlotAtm(event):
             neigh = G2mth.FindAllNeighbors(data,atom[ct-1],AtNames)
             deform = deformationData[dId]
             UVmat = deformationData[-dId]['UVmat']
-            G2plt.PlotDeform(G2frame,generalData,atom[ct-1],atom[ct],deform,UVmat,neigh)            
+            radial = deformationData[-dId]['Radial']
+            G2plt.PlotDeform(G2frame,generalData,atom[ct-1],atom[ct],deform,UVmat,radial,neigh)            
 
         def OnDelAtm(event):
             Obj = event.GetEventObject()
@@ -12121,6 +12122,28 @@ def Dsizer(deformation,orbSizer,dId,orb,Indx):
             Tcheck.Bind(wx.EVT_CHECKBOX,OnDeformRef)
             Indx[Tcheck.GetId()] = [dId,iorb,item]
             orbSizer.Add(Tcheck)
+            
+        def OnNewHarm(event):
+            Obj = event.GetEventObject()
+            dId = Indx[Obj.GetId()]
+            atom = atomData[AtLookUp[dId]]
+            for harm in data['Deformations'][dId]:
+                if 'Sl' in harm[0]:
+                    Harm = harm
+            Order = 1
+            Hkeys = list(Harm[1].keys())
+            orders = [int(item[2]) for item in Hkeys if 'D' in item]
+            if len(orders):
+                Order = max(orders)+1
+            cofNames,cofSgns = G2lat.GenRBCoeff(atom[cs],'1',Order)      #sytsym, RBsym = '1'
+            cofNames = [name.replace('C','D') for name in cofNames]
+            cofTerms = {name:[0.0,False] for name in cofNames if str(Order) in name}
+            for name in cofNames:
+                if str(Order) in name and '0' not in name:
+                    negname = name.replace(',',',-')
+                    cofTerms.update({negname:[0.0,False]})
+            Harm[1].update(cofTerms)
+            wx.CallAfter(UpdateDeformation,dId)
 
         # UpdateDeformation executable code starts here
         alpha = ['A','B','C','D','E','F','G','H',]
@@ -12233,6 +12256,11 @@ def Dsizer(deformation,orbSizer,dId,orb,Indx):
             Vvec.Bind(wx.EVT_COMBOBOX,OnVvec)
             Indx[Vvec.GetId()] = dId
             oriSizer.Add(Vvec,0,WACV)
+            if 'Slater' in data['Deformations'][-dId]['Radial']:
+                newHarm = wx.Button(deformation,label='Add harmonic')
+                newHarm.Bind(wx.EVT_BUTTON,OnNewHarm)
+                Indx[newHarm.GetId()] = dId
+                oriSizer.Add(newHarm,0,WACV)
             mainSizer.Add(oriSizer)
 
             orbSizer = wx.FlexGridSizer(0,9,2,2)
@@ -12272,7 +12300,7 @@ def Dsizer(deformation,orbSizer,dId,orb,Indx):
                         if 'D' in item:
                             nItem += 1
                             Dsizer(deformation,orbSizer,dId,orb,Indx)
-                            if nItem in [2,4,6,8,10]:
+                            if nItem in [2,4,6,8,10,12,14]:
                                 for i in range(3): orbSizer.Add((5,5),0)
                     for i in range(3): orbSizer.Add((5,5),0)
                     continue

GSASII/GSASIIplot.py

@@ -3394,22 +3394,25 @@ def OnKeyPress(event):
         Page.canvas.draw()
 
 #### PlotDeform ######################################################################################
-def PlotDeform(G2frame,general,atName,atType,deform,UVmat,neigh):
+def PlotDeform(G2frame,general,atName,atType,deform,UVmat,radial,neigh):
     ''' Plot deformation atoms & neighbors
     '''
     SHC = {}
-#    Nek3 = 1.0
-    Nek3 = 0.0
     for item in deform:
-        if '<j0>' in item[0]:
-            # if 's' in item[0] or 'd' in item[0]:
-            #     Nek3 = item[1]['Ne'][0]*item[1]['kappa'][0]**3
-            continue
-        if 'kappa' in item[1]:
-            kappa = item[1]['kappa'][0]
-        for trm in item[1]:
-            if 'D(' in trm:
-                SHC[trm.replace('D','C')] = [item[1][trm][0],True,kappa]
+        if 'Be' in radial and 'Sl' not in item[0]:
+            if '<j0>' in item[0]:
+                continue
+            if 'kappa' in item[1]:
+                kappa = item[1]['kappa'][0]
+            for trm in item[1]:
+                if 'D(' in trm:
+                    SHC[trm.replace('D','C')] = [item[1][trm][0],True,kappa]
+        elif 'Sl' in radial and 'Sl' in item[0]:
+            if 'kappa' in item[1]:
+                kappa = item[1]['kappa'][0]
+            for trm in item[1]:
+                if 'D(' in trm:
+                    SHC[trm.replace('D','C')] = [item[1][trm][0],True,kappa]            
     plotType = atName+' deformation'
     G2frame.G2plotNB.Delete(plotType)
     new,plotNum,Page,Plot,lim = G2frame.G2plotNB.FindPlotTab(plotType,'3d')
@@ -3423,7 +3426,7 @@ def PlotDeform(G2frame,general,atName,atType,deform,UVmat,neigh):
     Z = 0.5*np.outer(np.ones(np.size(PHI)),npcosd(PSI))
     XYZ = np.array([X.flatten(),Y.flatten(),Z.flatten()])
     RAP = G2mth.Cart2Polar(XYZ[0],XYZ[1],XYZ[2])
-    P  = np.zeros((31,31))*Nek3
+    P  = np.zeros((31,31))
     for shc in SHC:
         p = 2.*SHC[shc][0]*SHC[shc][2]**3*G2lat.KslCalc(shc,RAP[1],RAP[2]).reshape((31,31))
         P += p**2