remarks file xtalmr/translation12.inp  -- Combined translation search to
remarks                            find the z-position of the 2nd
remarks                            molecule

{===>} structure @fab2hfl.psf end                    {*Read structure file.*}

{===>} parameter @TOPPAR:parhcsdx.pro end            {*Read parameter file.*}

xrefin
{===>}                                             {*Unit cell for crystal.*}
   a=44.144 b=164.69 c=70.17 alpha=90. beta=108.50 gamma=90.

{===>}
   symmetry=(x,y,z)                 {*Operators for crystal symmetry P2(1).*}
   symmetry=(-x,y+1/2,-z) 


   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

{===>} 
   nreflections=30000 
   reflection @3r9a_det.fob end                         {*Read reflections.*}

{===>}   
   resolution 15.0 4.0                                  {*Resolution range.*}

   reduce   
   do amplitude ( fobs = fobs * step(fobs - 2.0*sigma))     {*Sigma cutoff.*}
   fwind=0.1=100000
      

{===>}    
   method=fft       
   fft 
       memory=2000000                   {*FFT method with memory statement.*}
   end

   target=E2E2                      {*Select target for translation search.*}
   mbins=20                                 {*Number of bins to compute Es.*}

end

                      {*Get coordinate set from first translation function.*}
{===>}
coor @translation1.pdb

                          {*Calculate structure factors and store in FPART.*}
xrefin
   update
   print r
   do complex (fpart=fcalc)
end

             {*Get the coordinate set from the second translation function.*}
coor @translation2.pdb
coor copy end              {*Save the coordinate set in the comparison set.*}


            {*The x, z position of the second molecule is known up to a 0.5*}
            {*translation in either x or z or both.  Therefore we have to  *}
            {*run four translation functions to find the solution.         *}

xrefin 
   evaluate ( $gridy=2./164. )
   search translation
      mode=fractional 
      xgrid=0. 0. 0.
      ygrid=0. $gridy 1. 
      zgrid=0. 0. 0.
      nlist=20
      output=translation121.3dmatrix          {*Output matrix for plotting.*}
   end   
end 

coor swap end
coor copy end
coor fract end
coor translate vector=( 0.5 0. 0. ) end
coor orth end
xrefin 
   search translation
      mode=fractional 
      xgrid=0. 0. 0.
      ygrid=0. $gridy 1. 
      zgrid=0. 0. 0.
      nlist=20
      output=translation122.3dmatrix          {*Output matrix for plotting.*}
   end   
end 

coor swap end
coor copy end
coor fract end
coor translate vector=( 0.5 0. 0.5 ) end
coor orth end
xrefin 
   search translation
      mode=fractional 
      xgrid=0. 0. 0.
      ygrid=0. $gridy 1. 
      zgrid=0. 0. 0.
      nlist=20
      output=translation123.3dmatrix          {*Output matrix for plotting.*}
   end   
end 


coor swap end
coor copy end
coor fract end
coor translate vector=( 0. 0. 0.5 ) end
coor orth end
xrefin 
   search translation
      mode=fractional 
      xgrid=0. 0. 0.
      ygrid=0. $gridy 1. 
      zgrid=0. 0. 0.
      nlist=20
      output=translation124.3dmatrix          {*Output matrix for plotting.*}
   end   
end 

stop