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FCF_Vesta

Description: Creates a ShelX LIST 3 like FCF file to be used with Vesta

Comment:

Contributed by: Martin Fisch

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
         }
         }

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