fixes for deformation stuff

Author: vondreele

GSASII/GSASIIdataGUI.py

@@ -7992,9 +7992,9 @@ def ClearFrozen(event):
     G2frame.dataWindow.SetDataSize()
 #    G2frame.SendSizeEvent()
 
-####  Main PWDR panel ########################################################
+####  Main PWDR & HKLF panel ########################################################
 def UpdatePWHKPlot(G2frame,kind,item):
-    '''Called when the histogram main tree entry is called. Displays the
+    '''Called when the PWDR & HKLF histogram main tree entry is called. Displays the
     histogram weight factor, refinement statistics for the histogram
     and the range of data for a simulation.
 

GSASII/GSASIIlattice.py

@@ -2989,8 +2989,8 @@ def SetUVvec(Neigh):
     return UVvec,UVchoice
 
 def SHarmcal(SytSym,SHFln,psi,gam):
-    '''Perform a surface spherical harmonics computation.
-    Presently only used for plotting
+    '''Perform a surface spherical harmonics computation & return sum of squares.
+    Only used for plotting
     Note that the the number of gam values must either be 1 or must match psi
 
     :param str SytSym: site symmetry - only looking for cubics
@@ -3008,9 +3008,8 @@ def SHarmcal(SytSym,SHFln,psi,gam):
             if SytSym in ['m3m','m3','43m','432','23'] or 'c' in trm:
                 Ksl = CubicSHarm(l,m,psi,gam)
             else:
-                # p = SHFln[term][2]
                 Ksl = SphHarmAng(l,m,1.0,psi,gam)
-            SHVal += SHFln[term][0]*Ksl
+            SHVal += (SHFln[term][0]*Ksl)**2
     return SHVal
 
 def KslCalc(trm,psi,gam):

GSASII/GSASIIplot.py

@@ -3492,6 +3492,7 @@ def OnKeyPress(event):
 def PlotDeform(G2frame,general,atName,atType,deform,UVmat,radial,neigh):
     ''' Plot deformation atoms & neighbors
     '''
+    Bohr = 0.529177
     SHC = {}
     for item in deform:
         if 'Be' in radial and 'Sl' not in item[0]:
@@ -3526,8 +3527,8 @@ def PlotDeform(G2frame,general,atName,atType,deform,UVmat,radial,neigh):
         p = 2.*SHC[shc][0]*SHC[shc][2]**3*(G2lat.KslCalc(shc,RAP[1],RAP[2])**2).reshape((31,31))
         P += p
     if not np.any(P):
-        P = np.ones((31,31))
-#    P *= P
+        P = np.zeros((31,31))
+    P += Bohr
     color = np.array(general['Color'][general['AtomTypes'].index(atType)])/255.
     Plot.plot_surface(X*P,Y*P,Z*P,rstride=1,cstride=1,color=color,linewidth=1)
     for atm in neigh[0]:
@@ -7363,12 +7364,12 @@ def Draw(caller='',Fade=[],NPkey=False):
                             SHC = {item.replace('D','C'):SHC[item] for item in SHC if item not in ['Ne','kappa']}
                             SGC = G2lat.CrysM2CartM(Amat,Bmat,SGM)
                             UVMat = np.inner(defCtrls['UVmat'],SGC)
-                            Npsi,Ngam = 90,45 
+                            Npsi,Ngam = 91,46 
                             PSI,GAM = np.mgrid[0:Npsi,0:Ngam]   #[azm,pol]
-                            PSI = PSI.flatten()*360./Npsi  #azimuth 0-360 incl
-                            GAM = GAM.flatten()*180./Ngam  #polar 0-180 incl
+                            PSI = PSI.flatten()*360./(Npsi-1)  #azimuth 0-360 incl
+                            GAM = GAM.flatten()*180./(Ngam-1)  #polar 0-180 incl
                             Rp,PSIp,GAMp = G2mth.RotPolbyM(np.ones_like(PSI),PSI,GAM,UVMat) #TODO: needs symmetry operation for equiv. positions
-                            P = G2lat.SHarmcal(SytSym,SHC,PSIp,GAMp).reshape((Npsi,Ngam))**2
+                            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)