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write_atoms [topas wiki]

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write_atoms

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write_atoms [2009/11/18 17:07] – created dch3slwrite_atoms [2022/11/03 15:08] (current) – external edit 127.0.0.1
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 +====== Write_atoms ======
  
 +Description: write out coordinates for Atoms
 +
 +Contributed by: John Evans
 +
 +<code topas>macro write_atoms(file)
 +{
 +out file 'append'
 +Out_String("\nTITL output from topas")
 +Out(Get(sp_grp_char), "\nSPGP %s")
 +Out(Get(a), "\nCELL  %f")
 +Out(Get(b), "  %f")
 +Out(Get(c), "  %f")
 +Out(Get(al), " %f")
 +Out(Get(be), %f")
 +Out(Get(ga), " %f")
 +Out_String("\nFIELDS LAB COO TFB")
 +         atom_out file append
 +            load out_record out_fmt out_eqn
 +            {
 +               "\n%-7s" = Get_From_String(Get(current_atom), site);
 +               " %9.5f" = Get_From_String(Get(current_atom), x);
 +               " %9.5f" = Get_From_String(Get(current_atom), y);
 +               " %9.5f" = Get_From_String(Get(current_atom), z);
 +              " %9.5f" = Get_From_String(Get(current_atom), occ);
 +               " \n%9.5f" = Get_From_String(Get(current_atom), beq);
 +            }
 +}
 +
 +</code>