remarks  file  xtalrefine/baoverall.inp
 remarks  Overall anisotropic B-factor refinement 
 remarks  This job will produce a scaled data set
               
{===>} parameter @TOPPAR:parhcsdx.pro end                {*Read parameters.*}

{===>} structure @generate.psf end       {*Read structure file.*}

{===>} coor @generate.pdb                               {*Read coordinates.*}
                                             

 xrefine                                    {*This invokes the             *}
                                            {*crystallographic data parser.*} 
{===>}
 @cell.inp				     {*Unit cell+.Symmetry operators *}
     
   SCATter ( chemical C* ) 
      2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600
   SCATter ( chemical N* )
      12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529
   SCATter ( chemical O* )
      3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800
   SCATter ( chemical S* )
      6.90530 1.46790 5.20340 22.2151 1.43790 .253600 1.58630 56.1720 .866900
   SCATter ( chemical P* )
      6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490
   SCATter ( chemical FE* )
      11.1764 4.61470 7.38630 0.30050 3.39480 11.6729 0.07240 38.5566 0.97070
   SCATter ( chemical MR* )
      11.1764 4.61470 7.38630 0.30050 3.39480 11.6729 0.07240 38.5566 0.97070
  	{IMAGinary 2.2}
	{hermitian=false}		{* Turns off FREIDEL symmetry *}
 
{===>} 
   nreflections=300000
   reflection @Exercise1.fob end                              {*Read reflections.*}

{###}
   fwind=0.1=100000
   resolution  50.0 1.0
   update-fcalc                              {*Compute fcalcs with current *}
                                             {*B-factors stored in array B.*}
   GENErate
   UPDAte
   print rfactor
   write 
     reflections fcalc                   {*Write FCALC to file.*}
{===>}
     output=Exercise1.fcalc
   end {*write*}

 end {*end xrefin*}

 stop