Changeset 2219 for trunk/GSASIIlattice.py

Timestamp:

Apr 19, 2016 11:02:36 AM (7 years ago)

Author:

vondreele

Message:

allow fractions in transformation matrix/vector elements
fix cell doubling transformations

File:

• trunk/GSASIIlattice.py (modified) (2 diffs)

trunk/GSASIIlattice.py

@@ -261 +261 @@
     for atom in Atoms:
         XYZ = np.array(atom[cx:cx+3])
+        xyz = XYZ%1.
+        unit = XYZ-xyz
         if atom[cia] == 'A':
             Uij = atom[cia+2:cia+8]
-            result = G2spc.GenAtom(XYZ,SGData,False,Uij,True)
+            result = G2spc.GenAtom(xyz,SGData,False,Uij,True)
             for item in result:
                 if item[0][2] >= .95: item[0][2] -= 1.
-                atom[cx:cx+3] = item[0]
+                atom[cx:cx+3] = item[0]+unit
                 atom[cia+2:cia+8] = item[1]
                 atomData.append(atom[:cia+9])  #not SS stuff
@@ -273 +275 @@
             for item in result:
                 if item[0][2] >= .95: item[0][2] -= 1.
-                atom[cx:cx+3] = item[0]
+                atom[cx:cx+3] = item[0]+unit
                 atomData.append(atom[:cia+9])  #not SS stuff
     return atomData