Warning: Trying to access array offset on value of type null in /home/site/wwwroot/lib/plugins/move/action/rename.php on line 42
Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/Action/Export.php on line 106
Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/Action/Export.php on line 106
Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/Action/Export.php on line 106
====== Output cif file for Diamond ======
Description: outputs cif data in a file format that Diamond will import.
Contributed by: Pamela Whitfield
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);
}
}