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out_out_general_cif_test [2016/11/07 18:27]
johnsoevans
out_out_general_cif_test [2017/08/01 09:53] (current)
rowlesmr3 added some comment delimiters to fix the auto-format colouring
Line 22: Line 22:
       if Obj_There(scrysts) {  ​       if Obj_There(scrysts) {  ​
       Out((Get(gof)^2),​ "​\n_refine_ls_goodness_of_fit_gt %1.5f"​)  ​       Out((Get(gof)^2),​ "​\n_refine_ls_goodness_of_fit_gt %1.5f"​)  ​
-      ' / Max((Sqrt(Yobs)),​1)+      ​'' / Max((Sqrt(Yobs)),​1)
       xdd_sum !denominator = Abs(Sqrt(Yobs));​       xdd_sum !denominator = Abs(Sqrt(Yobs));​
       xdd_sum !numerator = Abs(Abs(Sqrt(Yobs)) - Abs(Sqrt(Ycalc)));​       xdd_sum !numerator = Abs(Abs(Sqrt(Yobs)) - Abs(Sqrt(Ycalc)));​
Line 139: Line 139:
       local !chemical_formula_weight = Get(cell_mass)/​cell_formula_units_Z;: ​ 241.84175       local !chemical_formula_weight = Get(cell_mass)/​cell_formula_units_Z;: ​ 241.84175
       Out(chemical_formula_weight,​ "​\n_chemical_formula_weight %11.5f"​)       Out(chemical_formula_weight,​ "​\n_chemical_formula_weight %11.5f"​)
-      ' ​ if Obj_There(adps) {+       '' ​ if Obj_There(adps) {
          ​Out_String("​\nloop_"​) ​                  ​Out_String("​\nloop_"​) ​        
          ​Out_String("​\n_atom_site_aniso_label"​)          ​Out_String("​\n_atom_site_aniso_label"​)
Line 159: Line 159:
            ​ "​ %V\n" = Get_From_String(Get(current_atom),​ u23);            ​ "​ %V\n" = Get_From_String(Get(current_atom),​ u23);
                }                }
-            ' ​  }+            ​'' ​  }
       if Obj_There(mag_sg) {             if Obj_There(mag_sg) {     
       out file append ​     ​       out file append ​     ​
Line 219: Line 219:
     if Obj_There(scrysts) {  ​     if Obj_There(scrysts) {  ​
       Out((Get(gof)^2),​ "​\n_refine_ls_goodness_of_fit_gt %1.5f"​)  ​       Out((Get(gof)^2),​ "​\n_refine_ls_goodness_of_fit_gt %1.5f"​)  ​
-      ' / Max((Sqrt(Yobs)),​1)+      '' / Max((Sqrt(Yobs)),​1)
       xdd_sum !denominator = Sqrt(Yobs);       xdd_sum !denominator = Sqrt(Yobs);
       xdd_sum !numerator = Abs(Sqrt(Yobs) - Sqrt(Ycalc));​       xdd_sum !numerator = Abs(Sqrt(Yobs) - Sqrt(Ycalc));​

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