[gmx-developers] multiple file option

Berk Hess gmx3 at hotmail.com
Tue Mar 26 11:58:11 CET 2002

>From: David van der Spoel <spoel at xray.bmc.uu.se>
>To: Berk Hess <gmx3 at hotmail.com>
>CC: <k.a.feenstra at chem.rug.nl>, <gmx-developers at gromacs.org>
>Subject: Re: [gmx-developers] multiple file option
>Date: Tue, 26 Mar 2002 15:41:22 +0100 (CET)
>On Tue, 26 Mar 2002, Berk Hess wrote:
> >g_confrms works fine as it is. For the user -f1, -f2, -n1 and -n2
> >are very clear option. I don't see any reason for making this
> >more complicated.
> >The mulitple file_options should be limited to the programs
> >where they are really necessary, thus in programs where
> >the number of files for an option is not prdefined.
>Yes but how about fitting a whole series (I know it's not in g_confrms
>now, but it could be convenient)
>g_confrms -f reference.pbd target*.pdb -n n reference.ndx target*ndx
>for instance for comparing different structures from the pdb.
>Groeten, David.

I agree this could be nice, but currently this is not implemented.
We should really consider if it is necessary to use a multiple
file option before we implement it.
For g_confrms it is easy to explain (or not even necessary to
explain) to the user that -f1 -f2 compares files f1 and f2.
For -f reference.pbd target*.pdb we have to explain in the manual
that the first is the reference and the other the ones that
are compared. And we have to hope that the reader reads the
manual, since it is not at all obvious that one could supply
mutiple files for one option. This complicates things a lot
for the normal user that in 99% of the cases will just to
compare two structures.


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