Changeset 4985

Timestamp:

Jun 30, 2021 3:55:32 PM (2 years ago)

Author:

vondreele

Message:

fix mag sp gp special pos determination for P3m1 & P321 mag groups.

Location:

trunk

Files:

• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (2 diffs)

trunk/GSASIIpwdGUI.py

@@ -54 +54 @@
 import GSASIIsasd as G2sasd
 import G2shapes
+import SUBGROUPS as kSUB
 VERY_LIGHT_GREY = wx.Colour(235,235,235)
 WACV = wx.ALIGN_CENTER_VERTICAL

trunk/GSASIIspc.py

@@ -1070 +1070 @@
                     magSym[j] += "'"
                     Ptsym[j-1] += "'"
-                elif SpnFlp[2] == [-1,1]:
+                elif SpnFlp[2:4] == [-1,1]:
                     magSym[i] += "'"
                     Ptsym[i-1] += "'"
@@ -1293 +1293 @@
                 Spn.append(1)
     else:                   #the rest; 3 generators. NB:  any ' before / in 1st field ignored
-        for fld in Flds[1:]:
-            iF = mSgSym[iB:].index(fld[0])+iB
-            jF = mSgSym[iF:].index(fld[-1])+iF
-            if "'" == mSgSym[jF+1]:
+        if '3' in Flds[1]:
+            if "'" in mSgSym:   #could be 1 or 2 '; doesn't matter. 
                 Spn.append(-1)
-                iB = jF+2
             else:
                 Spn.append(1)
-                iB = jF+1
+        else:
+            for fld in Flds[1:]:
+                iF = mSgSym[iB:].index(fld[0])+iB
+                jF = mSgSym[iF:].index(fld[-1])+iF
+                if "'" == mSgSym[jF+1]:
+                    Spn.append(-1)
+                    iB = jF+2
+                else:
+                    Spn.append(1)
+                    iB = jF+1
     Spn.append(1)
     return Spn