{+ file: molecule_extent.inp +}
{+ directory: general +}
{+ description: Determine extent of a molecule in orthogonal Angstroms +}
{+ 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="fab2hfl.mtf";

{* coordinate file *}
{===>} coordinate_infile="fab2hfl.pdb";

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

{* select atoms to be included in calculation *}
{===>} atom_select=(known and not hydrogen);

{=========================== output files ============================}

{* output listing file *}
{===>} list_outfile="molecule_extent.list";

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

 ) {- end block parameter definition -}

 checkversion 1.2

 evaluate ($log_level=quiet)

 structure @&structure_infile end

 coordinates @&coordinate_infile

 show min(x) ( &atom_select )
 evaluate ($x_min=$result)
 show min(y) ( &atom_select )
 evaluate ($y_min=$result)
 show min(z) ( &atom_select )
 evaluate ($z_min=$result)

 show max(x) ( &atom_select )
 evaluate ($x_max=$result)
 show max(y) ( &atom_select )
 evaluate ($y_max=$result)
 show max(z) ( &atom_select )
 evaluate ($z_max=$result)

 set display=&list_outfile end

 display ================================================================
 display
 display >>>>   structure file= &STRIP%structure_infile
 display >>>>   coordinate set= &STRIP%coordinate_infile
 display
 display >>>>   extent of molecule
 display
 display        x minimum = $x_min[f9.3]
 display        x maximum = $x_max[f9.3]
 display
 display        y minimum = $y_min[f9.3]
 display        y maximum = $y_max[f9.3]
 display
 display        z minimum = $z_min[f9.3]
 display        z maximum = $z_max[f9.3]
 display
 display ================================================================

 set display=OUTPUT end

 stop