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fcf_vesta [2016/07/27 02:57]
rowlesmr3 added extra comment symbol to help with autoformat
fcf_vesta [2017/03/02 00:49] (current)
btrump1 Changed order of output to be consistent with SHELX LIST 3 format. Does not change functionality in VESTA, but may affect other programs.
Line 25: Line 25:
 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_F_sigma"​)
 Out_String("​\n_refln_A_calc"​) Out_String("​\n_refln_A_calc"​)
 Out_String("​\n_refln_B_calc"​) ​ Out_String("​\n_refln_B_calc"​) ​
-Out_String("​\n_refln_F_sigma"​) 
 phase_out file append phase_out file append
 load out_record out_fmt out_eqn load out_record out_fmt out_eqn
Line 35: Line 35:
 "​%4.0f" ​  = L; "​%4.0f" ​  = L;
 "​%12.4f"​ = Sqrt( Iobs_no_scale_pks ); "​%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) ( A01^2 - 2 A01 B11 + B11^2 ) );
 "​%12.4f"​ = Sqrt( M Get(scale) ( B01^2 + 2 A11 B01 + A11^2 ) ); "​%12.4f"​ = Sqrt( M Get(scale) ( B01^2 + 2 A11 B01 + A11^2 ) );
-"​%12.4f"​ = Sqrt( Iobs_no_scale_pks_err ); 
 } }
 } }

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