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Alan Coelho 2017/05/18 18:01 /*

 First Run determines background
 
 Second Run refines the strucutre with the background fixed 

*/

 num_runs 2
 macro Bkg_Refine 
    {
       #if (Run_Number == 0)
          @
       #endif
    }
 XDD(ceo2)
    bkg Bkg_Refine 0 0 0 0
    One_on_X(Bkg_Refine, 0)
    #if (Run_Number == 0)
       ' Weight non-background regions to zero
       weighting =
          If(Or(
             ' Regions that contain background only
             And(X >= 23.057, X <=  25.141),
             And(X >= 30.763, X <=  31.142),
             And(X >= 37.287, X <=  40.649),
             And(X >= 50.794, X <=  51.814),
             And(X >= 63.520, X <=  64.961),
             And(X >= 72.105, X <=  73.245),
             And(X >= 82.850, X <=  84.231),
             And(X >= 91.735, X <=  92.455),
             And(X >= 100.19, X <=  101.52),
             And(X >= 110.10, X <=  111.36),
             And(X >= 122.71, X <=  123.49),
             And(X >= 132.85, X <=  133.75)
             ),
             1 / Max(Yobs+1, 1),
             0
          );
    #else
       CuKa5(0.0001)
       Radius(173)
       LP_Factor(17)
       Full_Axial_Model(12, 20, 12, 5.1, @ 7)
       Divergence(1)
       Slit_Width(.1)
       bkg @ 0 0 0 0 0
       One_on_X(@, 1000)
       Zero_Error(@, 0)
       STR(Fm3m)
          phase_name CeO2
          scale @ 0.0014503208
          Cubic(@ 5.41)
          site  Ce1                       occ Ce+4  1 beq @  0.2028 
          site  O1  x 0.25 y 0.25 z 0.25  occ O-2   1 beq @  0.5959 
          CS_L(@, 300)
          Strain_L(@, 0.1)
    #endif

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