Changeset 4651 for trunk/GSASIIspc.py

Timestamp:

Nov 7, 2020 5:14:28 PM (2 years ago)

Author:

vondreele

Message:

problem with "generalized" mustrain for R3 now fixed.The S301 term should not have been present.

File:

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

trunk/GSASIIspc.py

@@ -3046 +3046 @@
     if laue in ['m3','m3m']:
         return ['S400','S220']
-    elif laue in ['6/m','6/mmm','3m1']:
+    elif laue in ['6/m','6/mmm','3m1','3']:
         return ['S400','S004','S202']
-    elif laue in ['31m','3']:
+    elif laue in ['31m',]:
         return ['S400','S004','S202','S301']
     elif laue in ['3R','3mR']:
@@ -3134 +3134 @@
         Strm.append(h**4+k**4+l**4)
         Strm.append(3.0*((h*k)**2+(h*l)**2+(k*l)**2))
-    elif laue in ['6/m','6/mmm','3m1']:
+    elif laue in ['6/m','6/mmm','3m1','3']:
         Strm.append(h**4+k**4+2.0*k*h**3+2.0*h*k**3+3.0*(h*k)**2)
         Strm.append(l**4)
         Strm.append(3.0*((h*l)**2+(k*l)**2+h*k*l**2))
-    elif laue in ['31m','3']:
+    elif laue in ['31m',]:
         Strm.append(h**4+k**4+2.0*k*h**3+2.0*h*k**3+3.0*(h*k)**2)
         Strm.append(l**4)
@@ -3241 +3241 @@
         S0 = [1000.,1000.,1000.]
     elif laue in ['31m','3','3m1']:
-        S0 = [1000.,1000.,1000.,1000.]
+        S0 = [1000.,1000.,1000.]
     elif laue in ['3R','3mR']:
         S0 = [1000.,1000.,1000.,1000.]