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--- out_cif_crystalmaker [2009/11/18 16:45] – created dch3sl
+++ out_cif_crystalmaker [2022/11/03 15:08] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== Out_CIF_crystalmaker ======
+Description: output cif file with adps for crystalmaker
+Comment: removes a couple of default topas cif items that crystalmaker doesn't like reading so saves editing files
+Contributed by: John Evans
+<code topas>macro Out_CIF_crystalmaker(file) {Out_CIF_crystalmaker_1(file) Out_CIF_crystalmaker_2(file)}
+macro Out_CIF_crystalmaker_1(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_space_group %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_symmetry_multiplicity")
+         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_B_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);
+''             " %3.0f" = Get_From_String(Get(current_atom), num_posns);
+					" %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);
+               " %V" = Get_From_String(Get(current_atom), beq);
+            }
+}
+macro Out_CIF_crystalmaker_2(file)
+{
+   out file append
+      Out_String("\nloop_")
+      Out_String("\n_atom_site_aniso_label")
+''    Out_String("\n_atom_site_type_symbol")
+      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);
+''          " %s" = Get_From_String(Get(current_atom), atom);
+            " %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>