Changeset 3491

Timestamp:

Jul 20, 2018 3:53:53 PM (5 years ago)

Author:

vondreele

Message:

fix export/import of magnetic cifs

Location:

trunk

Files:

• exports/G2export_CIF.py (modified) (2 diffs)
• imports/G2phase_CIF.py (modified) (4 diffs)

trunk/exports/G2export_CIF.py

@@ -1251 +1251 @@
                 spacegroup = spacegroup[0].upper() + spacegroup[1:].lower().rstrip('rh ')
                 WriteCIFitem(self.fp, '_space_group_magn.name_BNS',spacegroup)
+                WriteCIFitem(self.fp, '_space_group.magn_point_group',phasedict['General']['SGData']['MagPtGp'])
+
                 # generate symmetry operations including centering and center of symmetry
                 SymOpList,offsetList,symOpList,G2oprList,G2opcodes = G2spc.AllOps(
@@ -2065 +2067 @@
             self.Write(' ')
             self.Write(70*'#')
-            WriteCIFitem(self.fp, 'data_'+phaseOnly)
+            WriteCIFitem(self.fp, 'data_'+phaseOnly.replace(' ','_'))
             #phaseblk = self.Phases[phaseOnly] # pointer to current phase info
             # report the phase info

trunk/imports/G2phase_CIF.py

@@ -24 +24 @@
 import numpy as np
 import re
+import copy
 import GSASIIIO as G2IO
 import GSASIIobj as G2obj
@@ -107 +108 @@
                         continue
                     else:
-                        choice[-1] += name.strip()[:20] + ', '
+                        choice[-1] += name.strip() + ', '
                         break
                 na = len(cf[blknm].get("_atom_site_fract_x"))
@@ -581 +582 @@
             else: # no name found, use block name for lack of a better choice
                 name = blknm
-            self.Phase['General']['Name'] = name.strip()[:20]
+            self.Phase['General']['Name'] = name.strip()
             self.Phase['General']['Super'] = Super
             if magnetic:
                 self.MPhase['General']['Type'] = 'magnetic'                
-                self.MPhase['General']['Name'] = name.strip()[:20]+' mag'
+                self.MPhase['General']['Name'] = name.strip()+' mag'
                 self.MPhase['General']['Super'] = Super
                 if Super:
@@ -593 +594 @@
                     self.MPhase['General']['SuperVec'] = SuperVec
                     self.MPhase['General']['SuperSg'] = SuperSg
+                if 'mcif' not in filename:
+                    self.Phase = copy.deepcopy(self.MPhase)
+                    del self.MPhase
             else:
                 self.MPhase = None