! Module file: write_hkl_header
!
! CNS module
! **********
!
! Authors: Axel Brunger
!
! copyright Yale University
!
! Function:
!    Write out a reflection file header
!    containing information about unit cell 
!    and space group.
!
!    The header is written to the DISPLAY unit
!
! Requirements:
!    Needs to be called from main level

module {write_hkl_header}

(
  &sg;
  &sgparam;
)

 xray
     display  remark a= $xrcell_1 b= $xrcell_2 c= $xrcell_3 alpha= $xrcell_4 beta= $xrcell_5 gamma= $xrcell_6 sg= &sg
 
     evaluate ($symop=1)
     while ($symop <= $symmetry) loop symop
        display  remark symop $SYMMETRY_OP_$symop  
       evaluate ($symop=$symop+1)
     end loop symop

     {- get Hermann-Mauguin symbol -}
     @@CNS_XTALMODULE:pdbgetsgname
     (   
        sg=$sgparam.sg_number;  
        sgname=$sg_pdb; 
     )

     display CRYST1 $XRCELL_1[f8.3] $XRCELL_2[f8.3] $XRCELL_3[f8.3] \
$XRCELL_4[f6.2] $XRCELL_5[f6.2] $XRCELL_6[f6.2] $sg_pdb[a10]  

 end