VMD-L Mailing List

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Tue Jan 03 2012 - 01:32:26 CST

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