Re: [AMBER-Developers] Question about cleaning

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Tue, 15 Sep 2009 17:50:10 -0400

Hi,

Sorry for the slow reply.

On Fri, Aug 21, 2009 at 11:23:47AM -0400, case wrote:
> On Fri, Aug 21, 2009, Ross Walker wrote:
> >
> > Note a lot of the issues with the make clean, especially in the test
> > directory come from the fact that there is no longer and standard naming
> > conventions for test cases. I think *.dif is still used everywhere but then
> > we have people creating mdin files from the run scripts with random names,
> > we have mdout.foo and foo.out, restart.bar and bar.rst etc etc. I think it
> > makes more sense to take a big cup of coffee and have a pass through the
> > entire test structure to standardize things before modifying the make file
> > to include as many options as you can think of.

b> On Fri, Aug 21, 2009, Ben wrote:
b> Regarding name standardisation in the test directory, I honestly hadn't
b> given it much thought, since I saw that many of the tests do their own
b> renaming (e.g., you might have mdout.foo, mdout.bar and mdout.baz all in
b> the same directory, pertaining to slightly different variations of the
b> same category of test). It seemed easiest to me to just write a clean
b> script for each test to throw away those files created by a normal run
b> of that particular test. If I do standardise the names, though, which is
b> conventional: "mdout.foo", "foo.out", or whichever the cleaner-upper
b> decides?

> An alternative: avoid the big cup of coffee, so that you are nice and calm
> when attempting this task!
>
> Once idea: consider the following patch to dacdif:
>
> RCS file: /home/amber_cvs/cvsroot/amber11/test/dacdif,v
> retrieving revision 10.1
> diff -r10.1 dacdif
> 260c260
> < /bin/rm $path.$dif_ext
> ---
> > /bin/rm $path.$dif_ext $path
>
> This has the effect that if a test PASSES, the new output is removed (which
> should be OK since it is essentially the same as the saved file.) If the test
> FAILS, then the (bad) output file is still around for examination.
>
> Ideally, the test cases individually should clean up after themselves. That
> is, it should not be necessary to have a separate script to do this. But this
> is grunt work, as is Ross' suggestion....

I second Dave's comments.
Everyone should take note of
> Ideally, the test cases individually should clean up after themselves.

I started a standardisation effort long ago when i did a lot of grunting.
In my model the main output file was not removed; so changing dacdif would
produce pristine cleanliness for those tests like
dhfr/Run.dhfr
I'll probably commit that soon.

I think changing dacdif and incrementally fixing test scripts to
follow a template like dhfr/Run.dhfr is enough grunting.
But if Tarzan is your hero and Jane's away on vacation then the right roar
is to redo all tests to use make with suffix rules (i don't think
pattern matching rules would be necessary; in fact since sander default
file names exist, you might go pretty far without even suffix rules,
but suffix rules are still probably better).

Aside from the roaring and grunting the main drawback is somewhat
less transparency for those not willing to invest just a little
more time; but then it's these ignorant masses that have created
the mess by writing test cases from scratch without using a template;
so the bar shouldnt be set tooo low; ahhh, foooy.


Why waste time with coffee, go for the better bean:
http://www.greenandblacks.com/us/what-we-make/bars/dark-85.html


Scott


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Received on Tue Sep 15 2009 - 15:00:02 PDT
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