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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Received on Wed Jun 30 2021 - 20:00:02 PDT
