//
//   Routine to read in a pdb-file and set up an NAB molecule using tleap
//      to form a force field description.
//  
//   The path of teLeap is AMBERHOME/bin
//   The leap data files used are in AMBERHOME/dat/leap.
//
//  
//   Usage:   getpdb_prm( pdbfile, leaprc, leap_cmds, savefile )
//

molecule	getpdb_prm( string pdbfile, string leaprc, string leap_cmds, 
					int savefile )
{

	molecule m;
	atom a;
	string	lcmd, lcfile, amberhome;
	file	fp;
	int		i, ier;

	lcfile = "leap.in";
	fp = fopen( lcfile, "w" );

	fprintf( fp, "source %s\n", leaprc );
	fprintf( fp, "X = loadPdb %s\n", pdbfile );
	if( length(leap_cmds) ) fprintf( fp, "%s\n", leap_cmds );
	fprintf( fp, "savePdb X %s.lpdb\n", pdbfile );
	fprintf( fp, "saveAmberParm X tprmtop tprmcrd\n" );
	fprintf( fp, "quit\n" );
	fclose( fp );

    if( !( amberhome = getenv( "AMBERHOME" ) ) ){
         fprintf( stderr, "AMBERHOME not defined.\n" );
         exit( 1 );
    }
	lcmd = sprintf( "%s/bin/teLeap -s -f %s -I%s/dat/leap/cmd -I%s/dat/leap/parm -I%s/dat/leap/prep -I%s/dat/leap/lib > tleap.out", 
        amberhome, lcfile, amberhome, amberhome, amberhome, amberhome );
	printf( "\nRunning: %s\n", lcmd );

	system( lcmd ); 
	unlink( lcfile );

	m = getpdb( pdbfile + ".lpdb" );
	readparm( m, "tprmtop" );

	if( !savefile ){
		unlink( pdbfile + ".lpdb" );
		unlink( "./tprmtop" );
		unlink( "./tprmcrd" );
		unlink( "./leap.log" );
	}

	return( m );
};