Changeset 4440 for trunk/GSASIIlattice.py

Timestamp:

May 26, 2020 10:44:15 AM (2 years ago)

Author:

vondreele

Message:

fix atom draw update problem when atoms not in unit cell2Arelated fixes for RMCProfile & fullrmc big box building routines

File:

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

trunk/GSASIIlattice.py

@@ -501 +501 @@
         XYZ = np.array(atom[cx:cx+3])
         xyz = XYZ
+        cellj = np.zeros(3,dtype=np.int32)
         if Force:
-            xyz %= 1.
+            xyz,cellj = G2spc.MoveToUnitCell(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,Force)
             for item in result:
+                item = list(item)
+                item[2] += cellj
 #                if item[0][2] >= .95: item[0][2] -= 1.
                 atom[cx:cx+3] = item[0]
@@ -519 +522 @@
                 atomData.append(atom[:cia+9])  #not SS stuff
         else:
-            result = G2spc.GenAtom(xyz,SGData,False,Move=True)
+            result = G2spc.GenAtom(xyz,SGData,False,Move=Force)
             for item in result:
-                if item[0][2] >= .95: item[0][2] -= 1.
+                item = list(item)
+                item[2] += cellj
+#                if item[0][2] >= .95: item[0][2] -= 1.
                 atom[cx:cx+3] = item[0]
                 if cm: