out_cif_crystalmaker
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
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); } }
out_cif_crystalmaker.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1