Changeset 3961 for trunk/GSASIIspc.py

Timestamp:

May 8, 2019 6:16:01 PM (4 years ago)

Author:

vondreele

Message:

set self.tutorialPath = '.\G2tutorial' if others fail. Don't know if this is best?
Add S301 to trigonal to 3m1 list of generalized mustrain terms - seems to improve things but plot is weird. Might need more work.
use get to fix missing Z problem
set up getting better map density from density slice instead of 3/4D full map

File:

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

trunk/GSASIIspc.py

@@ -3014 +3014 @@
     if laue in ['m3','m3m']:
         return ['S400','S220']
-    elif laue in ['6/m','6/mmm','3m1']:
+    elif laue in ['6/m','6/mmm']:
         return ['S400','S004','S202']
-    elif laue in ['31m','3']:
-        return ['S400','S004','S202','S211']
+    elif laue in ['31m','3','3m1']:
+        return ['S400','S004','S202','S301']
     elif laue in ['3R','3mR']:
         return ['S400','S220','S310','S211']
@@ -3102 +3102 @@
         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']:
         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','3','3m1']:
         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))
-        Strm.append(4.0*h*k*l*(h+k))
+        Strm.append(4.0*l*h**3)
     elif laue in ['3R','3mR']:
         Strm.append(h**4+k**4+l**4)
@@ -3205 +3205 @@
     if laue in ['m3','m3m']:
         S0 = [1000.,1000.]
-    elif laue in ['6/m','6/mmm','3m1']:
+    elif laue in ['6/m','6/mmm']:
         S0 = [1000.,1000.,1000.]
-    elif laue in ['31m','3']:
+    elif laue in ['31m','3','3m1']:
         S0 = [1000.,1000.,1000.,1000.]
     elif laue in ['3R','3mR']: