Changeset 3318

Timestamp:

Mar 18, 2018 12:21:17 PM (6 years ago)

Author:

vondreele

Message:

fix problem with GenAtm? - now has spin flip in result.

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIrestrGUI.py (modified) (2 diffs)
• GSASIIstrMain.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -647 +647 @@
     for iA,result in enumerate(results):
         if iA != Orig:                
-            for [Txyz,Top,Tunit] in result:
+            for [Txyz,Top,Tunit,Spn] in result:
                 Dx = np.array([Txyz-Oxyz+unit for unit in Units])
                 dx = np.inner(Dx,Amat)

trunk/GSASIIrestrGUI.py

@@ -231 +231 @@
                     else:
                         result = G2spc.GenAtom(Tcoord,SGData,False,Move=False)
-                    for Txyz,Top,Tunit in result:
+                    for Txyz,Top,Tunit,Spn in result:
                         Dx = (Txyz-np.array(Ocoord))+Units
                         dx = np.inner(Amat,Dx)
@@ -393 +393 @@
                 BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor
                 AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor
-                for Txyz,Top,Tunit in result:
+                for Txyz,Top,Tunit,Spn in result:
                     Dx = (Txyz-Ocoord)+Units
                     dx = np.inner(Amat,Dx)

trunk/GSASIIstrMain.py

@@ -576 +576 @@
             BsumR = (Radii[Oatom[2]][0]+Radii[Tatom[2]][0])*Factor[0]
             AsumR = (Radii[Oatom[2]][1]+Radii[Tatom[2]][1])*Factor[1]
-            for Txyz,Top,Tunit in result:
+            for [Txyz,Top,Tunit,Spn] in result:
                 Dx = (Txyz-np.array(Oatom[3:6]))+Units
                 dx = np.inner(Amat,Dx)