Changeset 3796 for trunk/exports/G2export_CIF.py

Timestamp:

Jan 24, 2019 12:46:07 PM (4 years ago)

Author:

toby

Message:

fix problem of empty distance/angle table

File:

• trunk/exports/G2export_CIF.py (modified) (3 diffs)

trunk/exports/G2export_CIF.py

@@ -1151 +1151 @@
             # loop over interatomic distances for this phase
             WriteCIFitem(self.fp, '\n# MOLECULAR GEOMETRY')
-            WriteCIFitem(self.fp, 'loop_' +
-                         '\n   _geom_bond_atom_site_label_1' +
-                         '\n   _geom_bond_atom_site_label_2' +
-                         '\n   _geom_bond_distance' +
-                         '\n   _geom_bond_site_symmetry_1' +
-                         '\n   _geom_bond_site_symmetry_2' +
-                         '\n   _geom_bond_publ_flag')
-
+            First = True
             for i in sorted(AtomLabels.keys()):
                 Dist = DistArray[i]
@@ -1174 +1167 @@
                     else:
                         line += " yes"
+                    if First:
+                        First = False
+                        WriteCIFitem(self.fp, 'loop_' +
+                         '\n   _geom_bond_atom_site_label_1' +
+                         '\n   _geom_bond_atom_site_label_2' +
+                         '\n   _geom_bond_distance' +
+                         '\n   _geom_bond_site_symmetry_1' +
+                         '\n   _geom_bond_site_symmetry_2' +
+                         '\n   _geom_bond_publ_flag')
                     WriteCIFitem(self.fp, line)
 
             # loop over interatomic angles for this phase
-            WriteCIFitem(self.fp, '\nloop_' +
-                         '\n   _geom_angle_atom_site_label_1' +
-                         '\n   _geom_angle_atom_site_label_2' +
-                         '\n   _geom_angle_atom_site_label_3' +
-                         '\n   _geom_angle' +
-                         '\n   _geom_angle_site_symmetry_1' +
-                         '\n   _geom_angle_site_symmetry_2' +
-                         '\n   _geom_angle_site_symmetry_3' +
-                         '\n   _geom_angle_publ_flag')
-
+            First = True
             for i in sorted(AtomLabels.keys()):
                 Dist = DistArray[i]
@@ -1208 +1201 @@
                     else:
                         line += " yes"
+                    if First:
+                        First = False
+                        WriteCIFitem(self.fp, '\nloop_' +
+                         '\n   _geom_angle_atom_site_label_1' +
+                         '\n   _geom_angle_atom_site_label_2' +
+                         '\n   _geom_angle_atom_site_label_3' +
+                         '\n   _geom_angle' +
+                         '\n   _geom_angle_site_symmetry_1' +
+                         '\n   _geom_angle_site_symmetry_2' +
+                         '\n   _geom_angle_site_symmetry_3' +
+                         '\n   _geom_angle_publ_flag')
                     WriteCIFitem(self.fp, line)