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--- fcf_vesta [2017/03/02 00:49] – Changed order of output to be consistent with SHELX LIST 3 format. Does not change functionality in VESTA, but may affect other programs. btrump1
+++ fcf_vesta [2022/11/03 15:08] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== FCF_Vesta ======
+Description: Creates a ShelX LIST 3 like FCF file to be used with Vesta
+Comment: This has not been extensively tested. Should an error be found, please correct it here...
+Contributed by: Martin Fisch
+<code topas>
+macro FCF_Vesta(file)
+{
+no_f11 ''remove for Topas 4
+out file
+Out_String("\ndata_")
+Out_String("\nloop_\n_symmetry_equiv_pos_as_xyz")
+Out(Get(sp_xyzs_txt),  "%s")
+Out(Get(a), "\n\n_cell_length_a %V")
+Out(Get(b), "\n_cell_length_b %V")
+Out(Get(c), "\n_cell_length_c %V")
+Out(Get(al), "\n_cell_angle_alpha %V")
+Out(Get(be), "\n_cell_angle_beta  %V")
+Out(Get(ga), "\n_cell_angle_gamma %V")
+Out_String("\n\nloop_")
+Out_String("\n_refln_index_h")
+Out_String("\n_refln_index_k")
+Out_String("\n_refln_index_l")
+Out_String("\n_refln_F_meas")
+Out_String("\n_refln_F_sigma")
+Out_String("\n_refln_A_calc")
+Out_String("\n_refln_B_calc")
+phase_out file append
+load out_record out_fmt out_eqn
+{
+"\n%4.0f" = H;
+"%4.0f"   = K;
+"%4.0f"   = L;
+"%12.4f" = Sqrt( Iobs_no_scale_pks );
+"%12.4f" = Sqrt( Iobs_no_scale_pks_err );
+"%12.4f" = Sqrt( M Get(scale) ( A01^2 - 2 A01 B11 + B11^2 ) );
+"%12.4f" = Sqrt( M Get(scale) ( B01^2 + 2 A11 B01 + A11^2 ) );
+}
+}
+</code>