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out_cif_crystalmaker [2009/11/18 16:45]
dch3sl created
out_cif_crystalmaker [2017/12/13 01:37] (current)
rowlesmr3 added some extra comments markers to help with auto formatting
Line 28: Line 28:
  Out_String("​\nloop_"​)  Out_String("​\nloop_"​)
          ​Out_String("​\n_atom_site_label"​)          ​Out_String("​\n_atom_site_label"​)
-' ​        ​Out_String("​\n_atom_site_type_symbol"​) +'' ​      Out_String("​\n_atom_site_type_symbol"​) 
-' ​        ​Out_String("​\n_atom_site_symmetry_multiplicity"​)+'' ​      Out_String("​\n_atom_site_symmetry_multiplicity"​)
          ​Out_String("​\n_atom_site_fract_x"​)          ​Out_String("​\n_atom_site_fract_x"​)
          ​Out_String("​\n_atom_site_fract_y"​)          ​Out_String("​\n_atom_site_fract_y"​)
Line 39: Line 39:
             {             {
                "​\n%s"​ = Get_From_String(Get(current_atom),​ site);                "​\n%s"​ = Get_From_String(Get(current_atom),​ site);
-'​ "​ %s" = Get_From_String(Get(current_atom),​ atom); +''​ "​ %s" = Get_From_String(Get(current_atom),​ atom); 
-' ​              ​" %3.0f" = Get_From_String(Get(current_atom),​ num_posns);+'' ​            " %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),​ x);
                "​ %V" = Get_From_String(Get(current_atom),​ y);                "​ %V" = Get_From_String(Get(current_atom),​ y);
Line 54: Line 54:
       Out_String("​\nloop_"​)       Out_String("​\nloop_"​)
       Out_String("​\n_atom_site_aniso_label"​)       Out_String("​\n_atom_site_aniso_label"​)
-' ​     Out_String("​\n_atom_site_type_symbol"​)+'' ​   ​Out_String("​\n_atom_site_type_symbol"​)
       Out_String("​\n_atom_site_aniso_U_11"​)       Out_String("​\n_atom_site_aniso_U_11"​)
       Out_String("​\n_atom_site_aniso_U_22"​)       Out_String("​\n_atom_site_aniso_U_22"​)
Line 65: Line 65:
          {          {
             "​\n%s"​ = Get_From_String(Get(current_atom),​ site);             "​\n%s"​ = Get_From_String(Get(current_atom),​ site);
-' ​           " %s" = Get_From_String(Get(current_atom),​ atom);+'' ​         ​" %s" = Get_From_String(Get(current_atom),​ atom);
             " %V" = Get_From_String(Get(current_atom),​ u11);             " %V" = Get_From_String(Get(current_atom),​ u11);
             " %V" = Get_From_String(Get(current_atom),​ u22);             " %V" = Get_From_String(Get(current_atom),​ u22);

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