VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Nov 15 2006 - 15:54:55 CST

Hi Daniel,
  Which version of the paratool plugin are you running?
Jan has been busily addressing bugs and limitations that
occured in the version included with VMD 1.8.5, so if you
were using the VMD 1.8.5, version, you'll want to get an
updated copy. I plan to post an updated set of VMD plugins
for all platforms shortly, and this will include the new
version of paratool as well.

  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Nov 15, 2006 at 11:29:58AM -0800, daniel aguayo wrote:
> Dear Jan and VMD users:
> I found a new bug on paratool,
>
> ###################################### ERROR
> ###############################################
> can't read "base(-1)": no such element in array
> can't read "base(-1)": no such element in array
> while executing
> "puts "base(-1)=$base(-1); atom(-1)=$atom(-1)""
> (procedure "::Paratool::Energy::make_distortion" line 41)
> invoked from within
> "::Paratool::Energy::make_distortion $molidbase $type [array get pos]
> [array get atom] -dx $dx"
> (procedure
> "::Paratool::Hessian::compute_force_constants_from_inthessian" line 67)
> invoked from within
> "::Paratool::Hessian::compute_force_constants_from_inthessian"
> ("SIP" arm line 32)
> invoked from within
> "switch $type {
> OPT {
> variable molidopt $newmolid
> variable molnameopt [molinfo $newmolid get name]
>
> if {[llength [::QMtool::get_scfenerg..."
> (procedure "load_molecule" line 72)
> invoked from within
> "load_molecule SIP $file"
> (procedure "::Paratool::opendialog" line 131)
> invoked from within
> "::Paratool::opendialog loadsip "[file rootname
> ${::Paratool::molnamebase}]_sp""
> (menu invoke)
>
> ######################################################################################################
> ######################################################################################################
>
>
> I can trace it to the line 93 of the file paratool_energies.tcl
> The problem happens when the variable base(-1) is called because its not
> always define
> as you can see here
>
> ########################## proc ::Paratool::Energy::make_distortion file
> paratool_energies.tcl lines 58 - 99 ###########
> # Construct selections left and right of the conformation
> if {[string match "*bond" $type]} {
> set inring [::Paratool::bond_in_ring $base(0) $base(1)]
> if {[llength $inring]} {
> puts "BOND $base(0)--$base(1) IN RING"
> variable ::Paratool::ringlist
> set vis {}; # will contain the two ring neighbors of atom(0)
> set sel [atomselect $molidbase "index $base(0)"]
> foreach nb [join [$sel getbonds]] {
> if {[lsearch [lindex $ringlist $inring] $nb]>=0} {
> # This neighbor of atom(0) is part of the ring
> lappend vis $atomtrans($nb)
> if {$nb!=$base(1)} { set base(-1) $nb }
> }
> }
> $sel delete
> set atom(-1) [::Paratool::ldiff $vis $atom(1)]
> puts "base(-1)=$base(-1); atom(-1)=$atom(-1)"
> set base(-2) [lindex [::Paratool::ring_order [lindex $ringlist $inring]
> $base(0) $base(-1)] 2]
>
>
> #############################################################################
>
> I'm trying yo solve it, but if you can help me i'll be very thakful
>
> Daniel Aguayo V.
> Biochemistry Student
> Andres Bello University
> Santiago, Chile.
> --
> saludos desde el fin del mundo 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078