[gmx-developers] cmdline parsing / index files

[Anton Feenstra]

Hi,

Couldn't we add a functionality to parse-comon-args to put all not
recognized entries (like a list of filenames for trjcat or eneconv)
into an array, which can be retrieved in the program using a function?
That way we can still do (most of) the cmdline consistency checks that
we normally have. It should be an option like PCA_MULTIPE_FILES.

Alternatively, a file option could be multiple, so that we would
type:
trjcat -f 1.xtc 2.xtc -o all.xtc
or possibly
trjcat -f 1.xtc -f 2.xtc -o all.xtc

Does this make sense to anybody else? It doesn't seem like to much
effort to implement, I'd be willing to do it if I'm not the only one
who thinks it is useful.

Another thing is the 'select a group with 413 atoms' message that
g_anaeig spits out. Couldn't we have a function like select_index()
that would auto-select the 413 atom group, if there is only one?
Also it would be great to have the choice to select index groups 
by their name. Again, not too much work I think, so I might volunteer
on the same conditions.

Any comment/addition/warning/reproval/dismissal appreciated... ;-)

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "I Don't Want to Calm Down" (Throwing Muses)              |
|________|___________________________________________________________|