change spin RB penalty derivative

show limits on spin RB sp. harm. coeff -1 to 1.

Author: vondreele

GSASII/GSASIIphsGUI.py

@@ -10116,7 +10116,7 @@ def OnDelShell(event):
                         for item in RBObj['SHC'][iSh]:
                             shcSizer.Add(wx.StaticText(RigidBodies,label='%s'%item.strip('+').strip('-')))
                             shcSizer.Add(G2G.ValidatedTxtCtrl(RigidBodies,RBObj['SHC'][iSh][item],0,nDig=(8,5),
-                                typeHint=float,size=(70,-1),OnLeave=NewSHC))
+                                typeHint=float,size=(70,-1),OnLeave=NewSHC,xmin=-1.0,xmax=1.0))
                             schref = wx.CheckBox(RigidBodies,label=' refine? ')
                             schref.SetValue(RBObj['SHC'][iSh][item][2])
                             schref.Bind(wx.EVT_CHECKBOX,OnSchRef)

GSASII/GSASIIstrIO.py

@@ -1597,6 +1597,8 @@ def MakeRBTorsions(rbKey,phaseVary,phaseDict):
     def MakeRBSphHarm(rbKey,phaseVary,phaseDict):
         iAt = str(atomIndx[RB['Ids'][0]][1])  #for spin RBs
         for ish,Shcof in enumerate(RB['SHC']):
+            if not len(Shcof):
+                continue
             rbid = str(rbids.index(RB['RBId'][ish]))
             if 'Q' not in RB['atType']:
                 name = '%sRBSSh;%d;Radius:%s:%s'%(pfx,ish,iAt,rbid)

GSASII/GSASIIstrMath.py

@@ -1013,7 +1013,7 @@ def penaltyDeriv(pNames,pVal,HistoPhases,calcControls,parmDict,varyList):
                                     iRb = SRBIds.index(RBObj['RBId'][ish])
                                     for item in RBObj['SHC'][ish]:
                                         dNames += ['%d::RBSSh;%d;%s:%d:%d'%(pId,ish,item,AtLookup[iAt],iRb)]
-                                        deriv.append(G2lat.KslCalc(item,PSI,GAM))
+                                        deriv.append(G2lat.KslCalc(item,PSI,GAM)/(4.0*np.pi))
 
                     elif name == 'General':
                         eq,obs,esd = itemRest[name][Id]