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--- write_atoms [2009/11/18 17:07] – created dch3sl
+++ write_atoms [2025/09/19 15:18] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== 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>