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fcf_vesta [2014/12/12 13:44]
martin_fisch
fcf_vesta [2017/03/02 00:49]
btrump1 Changed order of output to be consistent with SHELX LIST 3 format. Does not change functionality in VESTA, but may affect other programs.
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 Description:​ Creates a ShelX LIST 3 like FCF file to be used with Vesta Description:​ Creates a ShelX LIST 3 like FCF file to be used with Vesta
  
-Comment: ​+Comment: ​This has not been extensively tested. Should an error be found, please correct it here...
  
 Contributed by: Martin Fisch Contributed by: Martin Fisch
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 <code topas> <code topas>
 macro FCF_Vesta(file) macro FCF_Vesta(file)
- +
-      no_f11 '​remove for Topas 4 +no_f11 ​''​remove for Topas 4 
-      out file +out file 
-      Out_String("​\ndata_"​) +Out_String("​\ndata_"​) 
-      Out_String("​\nloop_\n_symmetry_equiv_pos_as_xyz"​) +Out_String("​\nloop_\n_symmetry_equiv_pos_as_xyz"​) 
-      Out(Get(sp_xyzs_txt), ​ "​%s"​) ​      +Out(Get(sp_xyzs_txt), ​ "​%s"​) ​      
-      Out(Get(a), "​\n\n_cell_length_a %V") +Out(Get(a), "​\n\n_cell_length_a %V") 
-      Out(Get(b), "​\n_cell_length_b %V") +Out(Get(b), "​\n_cell_length_b %V") 
-      Out(Get(c), "​\n_cell_length_c %V") +Out(Get(c), "​\n_cell_length_c %V") 
-      Out(Get(al),​ "​\n_cell_angle_alpha %V") +Out(Get(al),​ "​\n_cell_angle_alpha %V") 
-      Out(Get(be),​ "​\n_cell_angle_beta ​ %V") +Out(Get(be),​ "​\n_cell_angle_beta ​ %V") 
-      Out(Get(ga),​ "​\n_cell_angle_gamma %V"​) ​     +Out(Get(ga),​ "​\n_cell_angle_gamma %V"​) ​     
-      Out_String("​\n\nloop_"​) +Out_String("​\n\nloop_"​) 
-      Out_String("​\n_refln_index_h"​) +Out_String("​\n_refln_index_h"​) 
-      Out_String("​\n_refln_index_k"​) +Out_String("​\n_refln_index_k"​) 
-      Out_String("​\n_refln_index_l"​) +Out_String("​\n_refln_index_l"​) 
-      Out_String("​\n_refln_F_meas"​) +Out_String("​\n_refln_F_meas"​) 
-      Out_String("​\n_refln_A_calc") +Out_String("​\n_refln_F_sigma") 
-      Out_String("​\n_refln_B_calc")  +Out_String("​\n_refln_A_calc") 
-      Out_String("​\n_refln_F_sigma") +Out_String("​\n_refln_B_calc")  
-      phase_out file append +phase_out file append 
-        load out_record out_fmt out_eqn +load out_record out_fmt out_eqn 
-        +
-        "​\n%4.0f"​ = H; +"​\n%4.0f"​ = H; 
-        "​%4.0f" ​  = K; +"​%4.0f" ​  = K; 
-        "​%4.0f" ​  = L; +"​%4.0f" ​  = L; 
- "​%12.4f"​ = Sqrt( Iobs_no_scale_pks ); 'Fobs +"​%12.4f"​ = Sqrt( Iobs_no_scale_pks ); 
- "​%12.4f"​ = Sqrt( M Get(scale) ( A01^2 - 2 A01 B11 + B11^2 ) ); 'A +"​%12.4f"​ = Sqrt( Iobs_no_scale_pks_err ); 
- "​%12.4f"​ = Sqrt( M Get(scale) ( B01^2 + 2 A11 B01 + A11^2 ) ); 'B +"​%12.4f"​ = Sqrt( M Get(scale) ( A01^2 - 2 A01 B11 + B11^2 ) ); 
- "​%12.4f"​ = Sqrt( Iobs_no_scale_pks_err ); '​sigmaFobs +"​%12.4f"​ = Sqrt( M Get(scale) ( B01^2 + 2 A11 B01 + A11^2 ) ); 
-        +
-        }+}
 </​code>​ </​code>​
  
  

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