#!/usr/bin/wish -f
#
# installation:
# save this file as rmscop to a directory in your path
# edit points marked 'local-config' if required
#
# $Header: /nfs/offa/beo/local/www/dev/docs/std/rs/RCS/rmscop.txt,v 1.5 1996/08/24 11:03:18 th Exp $
#
# Copyright (C) 1994-6 Tim Hubbard (th@mrc-lmb.cam.ac.uk)
# Centre for Protein Engineering, MRC Centre, Cambridge, UK
# All rights reserved.
#
# This program is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation
#
# 28/4/00 - made locally configurable
# 17/8/95 - beta version
# 1/10/95 - added ability to read/display PDB file directly
# 30/4/96 - added ftp to /usr/tmp ability
# 20/7/96 - fixed to work under tk4.0
#
# Function:
#
# tcl/tk script to direct rasmol commands from scop to 
# existing rasmol windows
#
# Usage:
#
# rmscop
#
#   starts xterm, rasmol windows
#
# rmscop coordinatefilename
#
#   displays coordinatefilename in existing rasmol window or starts
#   rasmol if none running
#
# rmscop rasmolscriptfile
#
#   loads coordinatefile specified by 'load' in rasmolscriptfile
#   into existing rasmol window or starts rasmol if none running
#
# Known bugs:
#
# Will only deal with N rasmols, according to the number of duplicated
# commands in this script - generation of buttons is not in a loop
# since there seems no way to memorize
# the different exit commands without defining each explicitly
#

# if there is no argument, assume this was a command from the user
# interpret it as an instruction to start rasmol

# ---  SITE-CONFIG

# Works with SCOP now, but fails with PDBSUM, HOMSTRAD! - Shyam
# works as a "rasmolscript" with SSM - 20030521.llc

# 1. location of pdb files on your system and local naming conventions
# set pdbdir {</pdb_disk/pdb_directory/>}
# set pdbdir {/nfs/alf1/pdb/}

# prefix of local pdb filenames
# set pdbpref {<pdb prefix>}
# set pdbpref {pdb}
# extension of local pdb filenames
# set pdbext {<pdb extension>}
# set pdbext {.ent}

# 2. name of rasmol in your path 
# RasMol2 is known to work with rmscop
# (ftp://ftp.dcs.ed.ac.uk/pub/rasmol/v2.6beta)
# set rasmol {<rasmol name>}
# set rasmol {/usr/local/bin/rasmol}

# 3. FTP parameters

# PDB at RCSB
# set ftpserver {ftp.rcsb.org}
# set ftpserverdir {/pub/pdb/data/structures/all/pdb/}
# set ftpext {.ent}

# PDB at EBI
set ftpserver {ftp.ebi.ac.uk}
set ftpserverdir {/pub/databases/rcsb/pdb/data/structures/all/pdb/}
set ftpext {.ent}

# compression ext of pdb files downloaded using ftp
# set cmpext {<.ext>}
# set cmpext {.Z}

# 4. location of pdb files on local machine after download using ftp
# must have write permission
# set ftpdir {<tmpdir>}
# set ftpdir {/tmp/}

# Optional: type of terminal to use for command line I/O with RasMol
set term {xterm}

# ---  SITE-CONFIG END

#================================================================
# Do not change anything below this !!!!!!!!!!!!!!!!
#================================================================

# No args -> launch rasmol and exit
if {$argc != 1} {
    exec $term -geometry 80x10+10-10 -fn 6x10 -sb -e $rasmol &
    exit
}

# check if argv points to real file.  If not, stop with error.
set fname [lindex $argv 0]

if {!([file exists $fname])} {
    puts stdout "Arguments must be files of valid rasmol commands"
    exit
}

set f [open $fname r]

# 20030509.llc add it here and made the regexp "loose" (inline only)
# to work with SSM
while {[gets $f line] >=0} {
    if {[regexp {inline} $line]} {
	close $f
	exec $term -geometry 80x10+10-10 -fn 6x10 -sb -e $rasmol -script $fname
	exit
    }
}

# firstline is used later
gets $f firstline

# If the input file contains the "load inline" command, it should also
# contain the atomic coordinates -> load file as a script and exit.
# Note: Here we are assuming that the "load inline" command will not
# reside in the first line of the input file.
while {[gets $f line] >=0} {
    if {[regexp {inline} $line]} {
	close $f
	exec $term -geometry 80x10+10-10 -fn 6x10 -sb -e $rasmol -script $fname
	exit
    }
}

close $f

# List with RasMol windows
set rasWins {}

# Check nb of RasMol windows
proc getRasmolWins {} {
    global rasWins
        
    # Empty list
    set rasWins {}
    set x 0

    # Loop on interps atom
    foreach rwin [winfo interps] {
    	# Got a rasmol win?
	if {[string match rasmol* $rwin] && ([string length $rwin] < 11)} {
	    # Keep window ID
    	    lappend rasWins $rwin	    
    	    incr x
    	}
    }
    # Return nb of win picked
    return $x
}

# check if any RasMol windows.  If not, start rasmol.
set nbRas [getRasmolWins]

if {$nbRas == 0} {
    # Launch RasMol now
    exec $term -geometry 80x10+10-10 -fn 6x10 -sb -e $rasmol &
  
    # Wait for RasMol
    set count 0
    while {! $nbRas} {
    	set nbRas [getRasmolWins]
      	update
	incr count
	if {$count == 20} {
	    tk_dialog -text "Couldn't catch new RasMol window!\nIs it started? Try to start it in a separate shell." -title {Error} -string {ok}
	    # From now on can be troubles, exit prog now
	    exit
	    }

	# Wait a bit
	set i 0
	while {$i < 60000} {
	    incr i
	}
      }
}

set f [open $fname r]

# get entry name
set entry ""
set ftpfetch 0
while {$entry=="" && [gets $f line] >=0} {
  regexp -nocase {^load( pdb)? pdb([0-9s][0-9a-z]+)\.ent} $line all hom entry
}
close $f

# define PDB first line card identifiers that can identify a file
if {[regexp -nocase {^(HEADER|ATOM|REMARK)} $firstline]} {
    # It's a PDB file
  set com1 {[zap][load FILE][wireframe off][backbone 80][colour structure]}
  regsub FILE $com1 $fname com
  set com1 $com

} else {

# deal with file existence
# look for file
    set check ${pdbdir}${pdbpref}${entry}${pdbext}
    if {[file exists ${pdbdir}${pdbpref}${entry}${pdbext}]} {

     set pdbfile "${pdbdir}${pdbpref}${entry}${pdbext}"

# look for compressed file in temp dir
  } elseif {[file exists ${ftpdir}pdb${entry}${ftpext}${cmpext}]} {

     set pdbfile "${ftpdir}pdb${entry}${ftpext}${cmpext}"
# download using ftp
  } else {
    # report download    
    set win .download
    toplevel $win
     wm geometry $win
     wm title $win "Fetching file $entry to $ftpdir via FTP..."

    frame $win.stat -bd 2 -relief raised
    pack $win.stat -fill x
    
     # Label
     label $win.stat.label -text "Fetching file $entry to $ftpdir via FTP..."
     pack $win.stat.label -fill x
     update
     
     set ftpfetch 1

    # Get original dir
   set pwd [pwd]
    
    # move to tmp ftp dir
     cd $ftpdir
    
    # write ftp commands in a temp file
     set tmp "$ftpdir/ftptmpfile"
     set ft [open $tmp w]
     exec /bin/chmod +w $tmp
     puts $ft "user ftp rmscop@rasmol.user"
     puts $ft "binary"
     puts $ft "cd ${ftpserverdir}"
     puts $ft "get pdb${entry}${ftpext}$cmpext"
     puts "get pdb${entry}${ftpext}$cmpext"
     puts $ft "bye"
     close $ft
    
    # Execute cmd now
    exec ftp -n $ftpserver < ${ftpdir}ftptmpfile
    
    update
    
     set pdbfile "${ftpdir}/pdb${entry}${ftpext}${cmpext}"
     exec /bin/chmod +w $pdbfile
#     exec /bin/rm $tmp
     
    cd $pwd
     
     destroy $win
  }

# check for rsgen.cgi output

  set f [open $fname r]
  set coml {[zap}
  while {[gets $f line] >=0} {
# replace with file we are going to actually load
    regsub {load( pdb)? pdb[0-9s][0-9a-z]+\.ent} $line "load ${pdbfile}" t1
    set line $t1
    lappend coml $line
  }
  lappend coml ]
  close $f
  set com [join $coml @]
  regsub -all {@@} $com {@} com1
  regsub -all {@\]} $com1 {]} com2
  regsub -all {@} $com2 {][} com
# looking for the segment
# cpk on][select not 'region'][backbone 80 
# to turn this off
  regsub {(cpk on\]\[select not)(.*)(\]\[backbone) 80(\]\[select) all} $com {\1\2\3 off\4\2} com1

}

# commands are in $com and $com1

# now work out where to send them:

# more than one rasmol running, must choose between them...

if { $nbRas > 1} {
  wm geometry . +10+10
  button .quit -text "Quit" -command {destroy .}
  pack .quit -side bottom -fill x
  if {$com != $com1} {
    frame .left 
    pack .left -side left
    frame .right
    pack .right -side right
  } else {
    frame .left
    pack .left -side top -fill x
  }
# 1
  set y 0
  set yy 10
  set rmc1 [lindex $rasWins $y]
  incr y +1
  button .$y -text "->rasmol $y (all)" -command {
    send $rmc1 $com
    exit
  }
  pack .$y -in .left -fill x
  if {$com != $com1} {
    button .$yy -text "(region only)" -command {
      send $rmc1 $com1
      exit
    }
    pack .$yy -in .right
  }
# 2
  set rmc2 [lindex $rasWins $y]
  incr y +1
  button .$y -text "->rasmol $y (all)" -command {
    send $rmc2 $com
    exit
  }
  pack .$y -in .left -fill x
  incr yy +1
  if {$com != $com1} {
    button .$yy -text "(region only)" -command {
      send $rmc2 $com1
      exit
    }
    pack .$yy -in .right
  }
  if {$nbRas > $y} {
    set rmc3 [lindex $rasWins $y]
    incr y +1
    button .$y -text "->rasmol $y (all)" -command {
      send $rmc3 $com
      exit
    }
    pack .$y -in .left -fill x
    incr yy +1
    if {$com != $com1} {
      button .$yy -text "(region only)" -command {
        send $rmc3 $com1
	exit
      }
      pack .$yy -in .right
    }
  }
  if {$nbRas > $y} {
    set rmc4 [lindex $rasWins $y]
    incr y +1
    button .$y -text "->rasmol $y (all)" -command {
      send $rmc4 $com
      exit
    }
    pack .$y -in .left -fill x
    incr yy +1
    if {$com != $com1} {
      button .$yy -text "(region only)" -command {
        send $rmc4 $com1
	exit
      }
      pack .$yy -in .right
    }
  }

} else {
    # must be only 1 -> send cmd directly
    set rasapp [lindex $rasWins 0]

  send $rasapp $com
    exit
}