Changeset 1006 for trunk/imports/G2phase_CIF.py

Timestamp:

Jul 22, 2013 8:57:37 PM (10 years ago)

Author:

toby

Message:

fix Bob's bug when multiple HKL files are read; pickup shelx spacegroup in CIF; improve file read error messages

File:

• trunk/imports/G2phase_CIF.py (modified) (3 diffs)

trunk/imports/G2phase_CIF.py

@@ -113 +113 @@
                         choice[-1] += fmt % cif.get_number_with_esd(
                             cf[blknm].get(key))[0]
-                    sg = cf[blknm].get("_symmetry_space_group_name_H-M")
+                    sg = cf[blknm].get("_symmetry_space_group_name_H-M",'')
+                    if not sg: sg = cf[blknm].get("_space_group_name_H-M_alt",'')
                     if sg: choice[-1] += ', (' + sg.strip() + ')'
                 selblk = self.PhaseSelector(
@@ -127 +128 @@
                 blk = cf[str_blklist[selblk]]
                 E = True
-                SpGrp = blk.get("_symmetry_space_group_name_H-M")
-                # try normalizing the space group, see if we can pick the space group out of a table
+                SpGrp = blk.get("_symmetry_space_group_name_H-M",'')
+                if not SpGrp:
+                    SpGrp = blk.get("_space_group_name_H-M_alt",'')
+                # try normalizing the space group, to see if we can pick the space group out of a table
                 SpGrpNorm = G2spc.StandardizeSpcName(SpGrp)
                 if SpGrpNorm:
@@ -136 +139 @@
                     E,SGData = G2spc.SpcGroup(SpGrp)
                 if E:
-                    self.warnings += 'ERROR in space group symbol '+SpGrp
-                    self.warnings += '\nAre there spaces separating axial fields?\n\nError msg: '
-                    self.warnings += G2spc.SGErrors(E)
+                    if not SpGrp:
+                        self.warnings += 'No space group name was found in the CIF.'
+                        self.warnings += '\nThe space group has been set to "P 1". '
+                        self.warnings += "Change this in phase's General tab."
+                    else:
+                        self.warnings += 'ERROR in space group symbol '+SpGrp
+                        self.warnings += '\nThe space group has been set to "P 1". '
+                        self.warnings += "Change this in phase's General tab."
+                        self.warnings += '\nAre there spaces separating axial fields?\n\nError msg: '
+                        self.warnings += G2spc.SGErrors(E)
                     SGData = G2IO.SGData # P 1
                 self.Phase['General']['SGData'] = SGData