! Module file: write_pdb
!
! CNS module
! **********
!
! Authors: Axel Brunger and Paul Adams
!
! copyright Yale University
!
! Function:
!    Write out a PDB file - in CNS or O format
!    In O format the segid will be written in the chainid 
!    column if it is one character
!
! Requirements:
!    Needs to be called from main level

module {write_pdb}

(
  &pdb_o_format=false;
  &coordinate_outfile="OUTPUT";  
  &sgparam;
)

 if ( &pdb_o_format = true ) then

   @@CNS_XTALMODULE:pdbgetsgname (sg=&sgparam.sg_number;
                                  sgname=$sg_pdb;)

   set display=? end
   evaluate ($curr_display=$result)

   set display=&coordinate_outfile end

   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]

   set display=$curr_display end

   write coordinates
     {- modification: only known coordinates ATB 11/25/08 -}
     format=PDBO output=&coordinate_outfile selection=( known ) 
   end
 
 else

   write coordinates
     {- modification: only known coordinates ATB 11/25/08 -}
     output=&coordinate_outfile selection=( known ) 
   end

 end if

! modification ATB 5/29/08
! close &coordinate_outfile disp=keep end