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out_cif_adps_diamond [2009/11/18 16:53] (current)
dch3sl created
Line 1: Line 1:
 +====== Out_CIF_ADPs_Diamond ======
 +
 +Description:​ Output cif with Bisos for Diamond
 +
 +Comment: Outputs Biso in format that Diamond will import properly
 +
 +Contributed by: Pamela Whitfield
 +
 +<code topas>​macro Out_CIF_ADPs_Diamond(file)
 +{
 +   out file append
 +      Out_String("​\nloop_"​)
 +      Out_String("​\n_atom_site_aniso_label"​)
 +      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);
 +            " %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>​
  

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