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--- write_atoms_adp [2009/11/18 17:10] – created dch3sl
+++ write_atoms_adp [2022/11/03 15:08] (current) – external edit 127.0.0.1
@@ 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>