fix symop converter

add 2 axes defn for defo

Author: vondreele

GSASII/GSASIIphsGUI2.py

@@ -213,19 +213,36 @@ def OnSSchoice(event):
         wx.CallAfter(UpdateDeformation,G2frame,data,dId)
 
     def MakeUVmat(defData,U,V):
-        MX = U/nl.norm(U)
-        if 'A' in defData['MUV']:
+        "Cartesian axes: A: X'=U, Y'=(UxV)xU & Z'=UxV,B: X'=U, Y'=UxV & Z'=Ux(UxV)"
+        "                C: X'=UxV, Y'=Ux(UxV) & Z'=U, D: X'=(UxV)xU, Y=(UxV) & Z'=U"
+        if 'A' in defData['MUV']:   #"X'=U, Y'=(UxV)xU & Z'=UxV"
+            MX = U/nl.norm(U)
             MY = V/nl.norm(V)
             MZ = np.cross(MX,MY)
             MZ /= nl.norm(MZ)
             MY = np.cross(MZ,MX)
             MY /= nl.norm(MY)
-        else:
+        elif 'B' in defData['MUV']: #"X'=U, Y'=UxV & Z'=Ux(UxV)"
+            MX = U/nl.norm(U)
             MZ = V/nl.norm(V)
             MY = np.cross(MZ,MX)
             MY /= nl.norm(MY)
             MZ = np.cross(MX,MY)
             MZ /= nl.norm(MZ)
+        elif 'C' in defData['MUV']: #"X'=UxV, Y'=Ux(UxV) & Z'=U"
+            MZ = U/nl.norm(U)
+            MY = V/nl.norm(V)
+            MX = np.cross(MZ,MY)
+            MX /= nl.norm(MX)
+            MY = np.cross(MZ,MX)
+            MY /= nl.norm(MY)
+        elif 'D' in defData['MUV']: #"X'=(UxV)xU, Y=(UxV) & Z'=U"
+            MZ = U/nl.norm(U)
+            MX = V/nl.norm(V)
+            MY = np.cross(MZ,MX)
+            MY /= nl.norm(MY)
+            MX = np.cross(MY,MZ)
+            MX /= nl.norm(MX)
         return np.array([MX,MY,MZ]).T
 
     def OnDeformRef(event):
@@ -251,6 +268,7 @@ def OnDelAtm(event):
 
     def OnMatSel(event):
         "Cartesian axes: A: X'=U, Y'=(UxV)xU & Z'=UxV,B: X'=U, Y'=UxV & Z'=Ux(UxV)"
+        "                C: X'=UxV, Y'=Ux(UxV) & Z'=U, D: X'=(UxV)xU, Y=(UxV) & Z'=U"
         Obj = event.GetEventObject()
         dId = Indx[Obj.GetId()]
         deformationData[-dId]['MUV'] = Obj.GetValue()
@@ -262,6 +280,7 @@ def OnMatSel(event):
 
     def OnUvec(event):
         "Cartesian axes: A: X'=U, Y'=(UxV)xU & Z'=UxV,B: X'=U, Y'=UxV & Z'=Ux(UxV)"
+        "                C: X'=UxV, Y'=Ux(UxV) & Z'=U, D: X'=(UxV)xU, Y=(UxV) & Z'=U"
         Obj = event.GetEventObject()
         dId = Indx[Obj.GetId()]
         if Obj.GetValue() == deformationData[-dId]['V']:
@@ -282,6 +301,7 @@ def OnUvec(event):
 
     def OnVvec(event):
         "Cartesian axes: A: X'=U, Y'=(UxV)xU & Z'=UxV,B: X'=U, Y'=UxV & Z'=Ux(UxV)"
+        "                C: X'=UxV, Y'=Ux(UxV) & Z'=U, D: X'=(UxV)xU, Y=(UxV) & Z'=U"
         Obj = event.GetEventObject()
         dId = Indx[Obj.GetId()]
         if Obj.GetValue() == deformationData[-dId]['U']:
@@ -491,7 +511,8 @@ def OnAtCol(event):
         mainSizer.Add(wx.StaticText(deformation,
             label=" NB: Local site sym always has unique axis || Z' and second axis || X'; choose U && V carefully"))
         matSizer = wx.BoxSizer(wx.HORIZONTAL)
-        Mchoice = ["A: X'=U, Y'=(UxV)xU & Z'=UxV","B: X'=U, Y'=UxV & Z'=Ux(UxV)"]
+        Mchoice = ["A: X'=U, Y'=(UxV)xU & Z'=UxV","B: X'=U, Y'=UxV & Z'=Ux(UxV)",
+                   "C: X'=UxV, Y'=Ux(UxV) & Z'=U","D: X'=(UxV)xU, Y=(UxV) & Z'=U"]
         matSizer.Add(wx.StaticText(deformation,label=' Orbital Cartesian axes:'),0,WACV)
         matSel = wx.ComboBox(deformation,choices=Mchoice,value=deformationData[-dId]['MUV'],style=wx.CB_READONLY|wx.CB_DROPDOWN)
         matSel.Bind(wx.EVT_COMBOBOX,OnMatSel)

GSASII/GSASIIplot.py

@@ -7356,7 +7356,6 @@ def Draw(caller='',Fade=[],NPkey=False):
                             SHC = {item.replace('D','C'):SHC[item] for item in SHC if item not in ['Ne','kappa']}
                             SGC = nl.inv(G2lat.CrysM2CartM(Amat,Bmat,SGM))
                             UVMat = np.inner(defCtrls['UVmat'],SGC.T)
-        #                    print(nl.det(UVMat),atom[ct-1],atom[cs-1],'\n',UVMat,'\n',SGC)
                             Npsi,Ngam = 60,30 
                             PSI,GAM = np.mgrid[0:Npsi,0:Ngam]   #[azm,pol]
                             PSI = PSI.flatten()*360./Npsi  #azimuth 0-360 incl

GSASII/GSASIIspc.py

@@ -1474,9 +1474,9 @@ def GetOpFromCode(Code,SGData):
     Cent = SGCent[cent]
     SGM,SGT = SGOps[opNum]
     if SymOp < 0:
-        SGM *= -1
-        SGT *= -1
-    return SGM,SGT,Cent,Unit   
+        return -1*SGM,-1*SGT,Cent,Unit
+    else:
+        return SGM,SGT,Cent,Unit   
 
 ################################################################################
 #### Superspace group codes