Changeset 1615 for trunk/GSASIIspc.py

Timestamp:

Dec 21, 2014 8:12:54 AM (8 years ago)

Author:

vondreele

Message:

more work on incommensurate wave input to LS
fix FillAtomLookup? problem in G2restrGUI

File:

• trunk/GSASIIspc.py (modified) (3 diffs)

trunk/GSASIIspc.py

@@ -1423 +1423 @@
     
 def GetSSfxuinel(XYZ,UIJ,SGData,SSGData):
-    CSI = {'Sfrac':[[0,1],[1.,1.]],'Spos':[[0,1,2, 0,1,2],[1.,1.,1., 1.,1.,1.]],    #sin & cos
-        'Sadp':[[0,1,2,3,4,5, 0,1,2,3,4,5],[1.,1.,1.,1.,1.,1., 1.,1.,1.,1.,1.,1.]],
-        'Smag':[[0,1,2, 0,1,2],[1.,1.,1., 1.,1.,1.]]}
+    CSI = {'Sfrac':[[1,2],[1.,1.]],'Spos':[[1,2,3, 4,5,6],[1.,1.,1., 1.,1.,1.]],    #sin & cos
+        'Sadp':[[1,2,3,4,5,6, 7,8,9,10,11,12],[1.,1.,1.,1.,1.,1., 1.,1.,1.,1.,1.,1.]],
+        'Smag':[[1,2,3, 4,5,6],[1.,1.,1., 1.,1.,1.]]}
     deltx = np.ones((3,4))*.01
     deltx[:3,:3] = np.eye((3))*.001
@@ -1453 +1453 @@
         return CSI
     elif siteSym == '-1':   #"-1" site symmetry
-        CSI['Spos'][0] = [0,1,2, -1,-1,-1]
-        CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, 0,1,2,3,4,5,]
+        CSI['Spos'][0] = [1,2,3, 0,0,0]
+        CSI['Sadp'][0] = [0,0,0,0,0,0, 1,2,3,4,5,6]
         return CSI        
     print siteSym,OpText,SSOptext    
@@ -1462 +1462 @@
             if 's' in SSGData['SSpGrp'].split('(')[1]:
                 if siteSym == 'm':
-                    CSI['Spos'][0] = [0,-1,1, -1,1,-1]
-                    CSI['Sadp'][0] = [0,1,2,-1,3,-1, -1,-1,-1,4,-1,5]
+                    CSI['Spos'][0] = [1,0,2, 0,3,0]
+                    CSI['Sadp'][0] = [1,2,3,0,4,0, 0,0,0,5,0,6]
                 elif siteSym == '2/m':
-                    CSI['Spos'][0] = [0,-1,1, -1,-1,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, -1,-1,-1,0,-1,1]
+                    CSI['Spos'][0] = [1,0,2, 0,0,0]
+                    CSI['Sadp'][0] = [0,0,0,0,0,0, 0,0,0,1,0,2]
                 elif siteSym == '2':
-                    CSI['Spos'][0] = [0,-1,1, 2,-1,3]                
-                    CSI['Sadp'][0] = [-1,-1,-1,0,-1,1, -1,-1,-1,2,-1,3]
+                    CSI['Spos'][0] = [1,0,2, 3,0,4]                
+                    CSI['Sadp'][0] = [0,0,0,1,0,2, 0,0,0,3,0,4]
             elif '1/2' in SSGData['modSymb']:    #e.g. (0b1/2)
                 if siteSym == 'm':
-                    CSI['Spos'][0] = [-1,-1,-1, -1,-1,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, -1,-1,-1,-1,-1,-1]
+                    CSI['Spos'][0] = [0,0,0, 0,0,0]
+                    CSI['Sadp'][0] = [0,0,0,0,0,0, 0,0,0,0,0,0]
                 elif siteSym == '2/m':
-                    CSI['Spos'][0] = [0,-1,1, -1,-1,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, 0,1,2,-1,3,-1]
+                    CSI['Spos'][0] = [1,0,2, 0,0,0]
+                    CSI['Sadp'][0] = [0,0,0,0,0,0, 1,2,3,0,4,0]
                 elif siteSym == '2':
-                    CSI['Spos'][0] = [0,-1,1, 2,-1,3]
-                    CSI['Sadp'][0] = [-1,-1,-1,0,-1,1, -1,-1,-1,2,-1,3]
+                    CSI['Spos'][0] = [1,0,2, 3,0,4]
+                    CSI['Sadp'][0] = [0,0,0,1,0,2, 0,0,0,3,0,4]
             else:
                 if siteSym == 'm':
-                    CSI['Spos'][0] = [-1,0,-1, 1,-1,2]
-                    CSI['Sadp'][0] = [-1,-1,-1,0,-1,1, 2,3,4,-1,5,-1]
+                    CSI['Spos'][0] = [0,1,0, 2,0,3]
+                    CSI['Sadp'][0] = [0,0,0,1,0,2, 3,4,5,0,6,0]
                 elif siteSym == '2/m':
-                    CSI['Spos'][0] = [-1,0,-1, -1,-1,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, 0,1,2,-1,3,-1]
+                    CSI['Spos'][0] = [0,1,0, 0,0,0]
+                    CSI['Sadp'][0] = [0,0,0,0,0,0, 1,2,3,0,4,0]
                 elif siteSym == '2':
-                    CSI['Spos'][0] = [-1,0,-1, -1,1,-1]
-                    CSI['Sadp'][0] = [0,1,2,-1,3,-1, 4,5,6,-1,7,-1]
+                    CSI['Spos'][0] = [0,1,0, 0,2,0]
+                    CSI['Sadp'][0] = [1,2,3,0,4,0, 5,6,7,0,8,0]
             
         else:   #e.g. (a0g)
             if 's' in SSGData['SSpGrp'].split('(')[1]:
                 if siteSym == 'm':
-                    CSI['Spos'][0] = [-1,0,-1, -1,1,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,0,-1,1, -1,-1,-1,2,-1,3]
+                    CSI['Spos'][0] = [0,1,0, 0,2,0]
+                    CSI['Sadp'][0] = [0,0,0,1,0,2, 0,0,0,3,0,4]
                 elif siteSym == '2/m':
-                    CSI['Spos'][0] = [-1,0,-1, -1,-1,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, -1,-1,-1,0,-1,1]
+                    CSI['Spos'][0] = [0,1,0, 0,0,0]
+                    CSI['Sadp'][0] = [0,0,0,0,0,0, 0,0,0,1,0,2]
                 elif siteSym == '2':
-                    CSI['Spos'][0] = [-1,0,-1, 1,-1,2]
-                    CSI['Sadp'][0] = [0,1,2,-1,3,-1, -1,-1,-1,4,-1,5]
+                    CSI['Spos'][0] = [0,1,0, 2,0,3]
+                    CSI['Sadp'][0] = [1,2,3,0,4,0, 0,0,0,5,0,6]
             else:
                 if siteSym == 'm':
-                    CSI['Spos'][0] = [0,-1,1, 2,-1,3]
-                    CSI['Sadp'][0] = [0,1,2,-1,3,-1, 4,5,6,-1,7,-1]
+                    CSI['Spos'][0] = [1,0,2, 3,0,4]
+                    CSI['Sadp'][0] = [1,2,3,0,4,0, 5,6,7,0,8,0]
                 elif siteSym == '2/m':
-                    CSI['Spos'][0] = [0,-1,1, -1,-1,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, 0,1,2,-1,3,-1]
+                    CSI['Spos'][0] = [1,0,2, 0,0,0]
+                    CSI['Sadp'][0] = [0,0,0,0,0,0, 1,2,3,0,4,0]
                 elif siteSym == '2':
-                    CSI['Spos'][0] = [0,-1,1, -1,2,-1]
-                    CSI['Sadp'][0] = [-1,-1,-1,0,-1,1, 2,3,4,-1,5,-1]
+                    CSI['Spos'][0] = [1,0,2, 0,3,0]
+                    CSI['Sadp'][0] = [0,0,0,1,0,2, 3,4,5,0,6,0]
         Sx = CSI['Spos'][0]
         Su = CSI['Sadp'][0]