Same here, I didn't know about it and see they it could be really useful
for a quick check of the trends. I plan to try it out.
On Thu, Jul 1, 2021, 6:06 PM Gustavo Seabra <gustavo.seabra.gmail.com>
wrote:
> I confess I wasn't aware of this code. However, if it can replace XMGrace
> even for a quick look at the results, I'd say it is useful. RedHad has
> dropped support for XMGrace in RHEL8, and I had to write my own script to
> visualize results... Although an Amber-own tool would probably be much
> better.
>
> I'll give it a try!
> --
> Gustavo Seabra.
>
>
> On Wed, Jun 30, 2021 at 10:37 PM Jason Swails <jason.swails.gmail.com>
> wrote:
>
> > On Wed, Jun 30, 2021 at 7:54 PM David A Case <david.case.rutgers.edu>
> > wrote:
> >
> > > On Mon, Jun 28, 2021, Shiji Zhao wrote:
> > >
> > > >I hereby propose 2 changes that fix mdout_analyzer.py.
> > > >
> > > >
> > > > - Change line 73 of mdoutanalyzer/mdout.py to: self.num_terms =
> > > > self.num_steps / self.properties['ntpr'] + 1
> > >
> > > As far as I can see, this is already what line 73 says. Can you double
> > > check?
> > >
> > > > - Change line 226 of mdoutanalyzer/widgets.py to: fig.draw()
> > >
> > > I can push this change to the master branch.
> > >
> > > Is there a test case for this script?
> > >
> >
> > No (it's hard to unit-test GUI code). Basically just run it and see if it
> > "works."
> >
> > I'm curious if this script is used much - it was a pet project when I was
> > experimenting with making GUIs. While it may be pedagogically
> > useful/helpful to beginners, I certainly wouldn't use it to generate
> > production-quality figures.
> >
> > If nobody uses it we can drop it from the Amber code base and just throw
> it
> > up on GitHub if people *really* want it for some reason.
> >
> > Does anybody use it? Does anybody even know it exists? It's got an
> > obligatory paragraph on page 592 of the Amber 20 manual, but it wouldn't
> > hurt my feelings to just get rid of it :)
> >
> > Thanks,
> > Jason
> >
> > --
> > Jason M. Swails
> > _______________________________________________
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> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
> >
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Received on Thu Jul 01 2021 - 15:30:03 PDT
