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fcf_vesta [2016/07/27 02:57]
rowlesmr3 added extra comment symbol to help with autoformat
fcf_vesta [2020/07/16 11:29]
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-====== 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_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 ); 
-"​%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 ) ); 
-"​%12.4f"​ = Sqrt( Iobs_no_scale_pks_err ); 
-} 
-} 
-</​code>​ 
- 
  

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