VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Jan 03 2012 - 10:11:29 CST

Bjoern,
  Thanks for the note. I'm CCing Luis Gracia, the developer of the RMSDTT
plugin, so he can have a look at this.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Jan 03, 2012 at 08:32:26AM +0100, Bjoern Olausson wrote:
> On Friday 30 December 2011 01:02:15 John Stone wrote:
> > Dear VMD-L,
> > I've just posted VMD 1.9.1 beta 1 for download.
> >
>
> Hello John,
>
> I probably found a bug in the RMSD Trajectory Tool.
>
> Calculating the RMSD to the average of a trajectory works in general, but when
> you check "Save" it triggers an Error. This only happens with "Average" as
> "Reference mol". "Top" and "Selected" works as expected and saves the results
> to the specified file. The same procedure works in rmsdtt 2.0.
>
> expected integer but got "ave"
> expected integer but got "ave"
> while executing
> "format "%7d\t%9d\t%3d\t%5d\t" $ref_mol $k $i $j"
> (procedure "saveData" line 69)
> invoked from within
> "saveData $save_file "
> (procedure "::rmsdtt::doRmsd" line 219)
> invoked from within
> "::rmsdtt::doRmsd"
> invoked from within
> ".rmsdtt.top.right.pushfr.rmsd invoke"
> ("uplevel" body line 1)
> invoked from within
> "uplevel #0 [list $w invoke]"
> (procedure "tk::ButtonUp" line 22)
> invoked from within
> "tk::ButtonUp .rmsdtt.top.right.pushfr.rmsd"
> (command bound to event)
>
>
> Cheers,
> Bjoern 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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