{+ file: split_structure.inp +}
{+ directory: general +}
{+ description: Split coordinate and molecular structure information
                into separate files +}
{+ comment: 
           Writes out two or more coordinate and structure files +}
{+ authors: Axel T. Brunger, and Paul D. Adams +}
{+ copyright: Yale University +}

{- Guidelines for using this file:
   - all strings must be quoted by double-quotes
   - logical variables (true/false) are not quoted
   - do not remove any evaluate statements from the file -}

{- begin block parameter definition -} define(

{======================= molecular structure =========================}

{* structure file *}
{===>} structure_infile="eg1_dimer.mtf";

{* coordinate file *}
{===>} coordinate_infile="eg1_dimer.pdb";

{========================== atom selection ===========================}

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_1=(segid AAAA or segid BBBB);
{* root file name for coordinates and structure files *}
{===>} output_root_1="eg1_mol1";

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_2=(segid CCCC or segid DDDD);
{* root file name for coordinates and structure files *}
{===>} output_root_2="eg1_mol2";

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_3=(none);
{* root file name for coordinates and structure files *}
{===>} output_root_3="";

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_4=(none);
{* root file name for coordinates and structure files *}
{===>} output_root_4="";

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_5=(none);
{* root file name for coordinates and structure files *}
{===>} output_root_5="";

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_6=(none);
{* root file name for coordinates and structure files *}
{===>} output_root_6="";

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_7=(none);
{* root file name for coordinates and structure files *}
{===>} output_root_7="";

{* select atoms to be written (use (none) if not used) *}
{===>} atom_select_8=(none);
{* root file name for coordinates and structure files *}
{===>} output_root_8="";

{===========================================================================}
{        things below this line do not normally need to be changed          }
{===========================================================================}

 ) {- end block parameter definition -}

 checkversion 1.2

 evaluate ($log_level=quiet)

 evaluate ($struct=1)
 evaluate ($done=false)

 while ( $done = false ) loop struct

   structure @@&structure_infile end

   coordinates @@&coordinate_infile

   if ( &exist_atom_select_$struct = true ) then

     show sum(1) (&atom_select_$struct)

     if ( $result > 0 ) then

       evaluate ($struct_output=&output_root_$struct + ".mtf")
       evaluate ($coord_output=&output_root_$struct + ".pdb")

       delete sele=(not(&atom_select_$struct)) end

       write structure output=$struct_output end
       write coordinate output=$coord_output end

     end if

     evaluate ($struct=$struct+1)

   else
     evaluate ($done=true)
   end if

   structure reset end

 end loop struct

 stop