Trace: • fcf_vesta
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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_A_calc") Out_String("\n_refln_B_calc") Out_String("\n_refln_F_sigma") 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 ); 'Fobs "%12.4f" = Sqrt( M Get(scale) ( A01^2 - 2 A01 B11 + B11^2 ) ); 'A "%12.4f" = Sqrt( M Get(scale) ( B01^2 + 2 A11 B01 + A11^2 ) ); 'B "%12.4f" = Sqrt( Iobs_no_scale_pks_err ); 'sigmaFobs } }