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--- out_cif_adps_diamond [2009/11/18 16:53] – created dch3sl
+++ out_cif_adps_diamond [2022/11/03 15:08] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== Out_CIF_ADPs_Diamond ======
+Description: Output cif with Bisos for Diamond
+Comment: Outputs Biso in format that Diamond will import properly
+Contributed by: Pamela Whitfield
+<code topas>macro Out_CIF_ADPs_Diamond(file)
+{
+   out file append
+      Out_String("\nloop_")
+      Out_String("\n_atom_site_aniso_label")
+      Out_String("\n_atom_site_aniso_U_11")
+      Out_String("\n_atom_site_aniso_U_22")
+      Out_String("\n_atom_site_aniso_U_33")
+      Out_String("\n_atom_site_aniso_U_12")
+      Out_String("\n_atom_site_aniso_U_13")
+      Out_String("\n_atom_site_aniso_U_23")
+      atom_out file append
+         load out_record out_fmt out_eqn
+         {
+            "\n%s" = Get_From_String(Get(current_atom), site);
+            " %V" = Get_From_String(Get(current_atom), u11);
+            " %V" = Get_From_String(Get(current_atom), u22);
+            " %V" = Get_From_String(Get(current_atom), u33);
+            " %V" = Get_From_String(Get(current_atom), u12);
+            " %V" = Get_From_String(Get(current_atom), u13);
+            " %V" = Get_From_String(Get(current_atom), u23);
+          }
+}
+</code>