$!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
$!  GFAC2PDB.COM
$!  ------------
$!  Command file for running the gfac2pdb program which
$!  generates PDB files with the atomic B-factors representing
$!  the corresponding torsion-angle G-factors
$!
$!  Roman Laskowski, April 1998
$!
$!  VAX VMS version
$!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
$!
$! Check that exactly parameter has been entered
$!
$ NULL:=""
$ IF (P1.EQS.NULL) THEN $ GOTO CODEINP
$ GOTO RUNCODE
$!
$ CODEINP:
$ READ/PROMPT="Enter name of coordinates file: " SYS$COMMAND P1
$ P1 = F$EDIT(P1,"TRIM,UPCASE")
$!
$ RUNCODE:
$ WRITE SYS$OUTPUT "  "
$ WRITE SYS$OUTPUT " G F A C 2 P D B  "
$ WRITE SYS$OUTPUT "  "
$ WRITE SYS$OUTPUT " Output of torsion-angle G-factors as atomic B-values"
$ WRITE SYS$OUTPUT " ----------------------------------------------------"
$ WRITE SYS$OUTPUT "  "
$ WRITE SYS$OUTPUT "Coordinates file:   [''P1']"
$ WRITE SYS$OUTPUT "  "
$ WRITE SYS$OUTPUT "  "
$!
$! Check if .pdb file exists
$ PDBFILE:="''P1'"
$ FILE_SPEC = F$SEARCH(PDBFILE)
$ IF (FILE_SPEC.NES."") THEN $ GOTO RUNPROG
$ WRITE SYS$OUTPUT "File not found: ''PDBFILE'"
$ EXIT
$!
$ RUNPROG:
$!
$! Create temporary file to hold keyboard inputs required by programs
$ OPEN/WRITE OUTPUT_FILE PROCHECK.XXX
$ WRITE      OUTPUT_FILE "''P1'"
$ CLOSE      OUTPUT_FILE
$!
$!    +-----------------+
$!    ! G F A C 2 P D B !
$!    +-----------------+
$!
$ LOGFILE:="GFAC2PDB.LOG"
$ WRITE SYS$OUTPUT "Running gfac2pdb on file   : ''PDBFILE'"
$ WRITE SYS$OUTPUT "  "
$ ASSIGN/USER 'LOGFILE' SYS$OUTPUT
$ ASSIGN/USER PROCHECK.XXX SYS$INPUT
$ RUN CBIN:GFAC2PDB
$ SEARCH CLEAN.LOG "*"
$ WRITE SYS$OUTPUT "  "
$ WRITE SYS$OUTPUT "........................................................"
$! Delete unwanted files at end
$ DEL PROCHECK.XXX;*