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====== Write_atoms_adps ======
Description: write atoms .inp file with adps
Contributed by: John Evans
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);
}
}