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write_atoms_adp [2009/11/18 17:10] (current)
dch3sl created
Line 1: Line 1:
 +====== Write_atoms_adps ======
  
 +Description:​ write atoms .inp file with adps
 +
 +Contributed by: John Evans
 +
 +<code topas>​macro write_atoms_adp(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 TFU")
 +         ​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),​ u11);
 +               "​ %9.5f" = Get_From_String(Get(current_atom),​ u22);
 +               "​ %9.5f" = Get_From_String(Get(current_atom),​ u33);
 +               "​ %9.5f" = Get_From_String(Get(current_atom),​ u12);
 +               "​ %9.5f" = Get_From_String(Get(current_atom),​ u13);
 +               "​ %9.5f" = Get_From_String(Get(current_atom),​ u23);
 +            }
 +}
 +</​code>​

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