Differences

This shows you the differences between two versions of the page.

--- out_cif_diamond [2009/08/31 15:01] – created johnsoevans
+++ out_cif_diamond [2025/09/19 15:18] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== Output cif file for Diamond ======
+Description: outputs cif data in a file format that Diamond will import.
+Contributed by: Pamela Whitfield
+<code topas>macro Out_CIF_Diamond(file)
+{
+   out file
+      Out_String("\ndata_")
+      Out(Get(phase_name), "\n_chemical_name_mineral %s")
+      Out(Get(a), "\n_cell_length_a  %V")
+      Out(Get(b), "\n_cell_length_b  %V")
+      Out(Get(c), "\n_cell_length_c  %V")
+      Out(Get(al), "\n_cell_angle_alpha %V")
+      Out(Get(be), "\n_cell_angle_beta  %V")
+      Out(Get(ga), "\n_cell_angle_gamma %V")
+      Out(Get(cell_volume), "\n_cell_volume %V")
+      Out(Get(sp_grp_char), "\n_symmetry_space_group_name_H-M %s")
+      Out_String("\nloop_\n_symmetry_equiv_pos_as_xyz")
+      Out(Get(sp_xyzs_txt),  "%s")
+		Out_String("\nloop_")
+			Out_String("\n_atom_site_label")
+         Out_String("\n_atom_site_type_symbol")
+         Out_String("\n_atom_site_fract_x")
+         Out_String("\n_atom_site_fract_y")
+         Out_String("\n_atom_site_fract_z")
+         Out_String("\n_atom_site_occupancy")
+         Out_String("\n_atom_site_symmetry_multiplicity")
+         Out_String("\n_atom_site_adp_type")
+         Out_String("\n_atom_site_U_iso_or_equiv")
+         atom_out file append
+            load out_record out_fmt out_eqn
+            {
+               "\n%s" = Get_From_String(Get(current_atom), site);
+	       " %s" = Get_From_String(Get(current_atom), atom);
+               " %V" = Get_From_String(Get(current_atom), x);
+               " %V" = Get_From_String(Get(current_atom), y);
+               " %V" = Get_From_String(Get(current_atom), z);
+               " %V" = Get_From_String(Get(current_atom), occ);
+               " %3.0f" = Get_From_String(Get(current_atom), num_posns);
+               " %s" = "Biso";
+               " %V" = Get_From_String(Get(current_atom), beq);
+            }
+}</code>