Changeset 2100

Timestamp:

Dec 18, 2015 1:52:47 PM (7 years ago)

Author:

vondreele

Message:

add CFXraySingleCrystal to list of tutorials
fix bug in AtomInsert? - gave wrong site multiplicities

Location:

trunk

Files:

• Exercises/CF Xray single crystal (added)
• GSASIIctrls.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• help/CF Xray single crystal (added)

trunk/GSASIIctrls.py

@@ -3600 +3600 @@
     ['SeqParametric', 'SeqParametric', 'ParametricFitting.htm',
         'Parametric Fitting and Pseudo Variables for Sequential Fits'],
-       
+        
+    ['CFXraySingleCrystal','CFXraySingleCrystal','CFSingleCrystal.htm',
+        'Charge Flipping structure solution with Xray single crystal data'],       
     ['CFjadarite', 'CFjadarite', 'Charge Flipping in GSAS.htm',
         'Charge Flipping structure solution for jadarite'],

trunk/GSASIIphsGUI.py

@@ -1827 +1827 @@
         Ncol = Atoms.GetNumberCols()
         E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
-        Sytsym,Mult = G2spc.SytSym([0,0,0],SGData)
+        Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
         atId = ran.randint(0,sys.maxint)
         if generalData['Type'] == 'macromolecular':