remarks file xtalmr/packing.inp   -- Compute a packing function

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

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

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


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


{===>}   
   resolution 15.0 4.5                                  {*Resolution range.*}
                                           {*This lower range is sufficient*}
                                           {*for packing analysis.         *}
      

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

   target=packing                        {*Use the packing target function.*}
end

                                        {*Get ready for the packing search.*}                                                                        
xrefin
                                {*Set the grid size for the packing search.*}       
   evaluate ( $gridx=2./44. )
   evaluate ( $gridz=2./80. )
   evaluate ( $grid=min($gridx,$gridz) )
   search translation

      mode=fractional  
      xgrid=0.0 $grid 0.5           {*We have to search only in x,z in this*}
      ygrid=0. 0. 0.                {*space group.  In general we have to  *}
      zgrid=0. $grid 0.5            {*specify an asymmetric unit for the   *}
                                    {*translation function.  N.B.: This is *}
                                    {*NOT necessarily identical to an      *}
                                    {*asymmetric unit of the space group!  *}

      nlist=1000                     {*List the 1000 best solutions;       *}
                                     {*the list is returned in the standard*}
                                     {*output file.                        *}

      output=packing.3dmatrix                 {*Output matrix for plotting.*}
                                 
   end
end

stop