[gmx-developers] cmdline parsing / index files

[David van der Spoel]

On Mon, 11 Mar 2002, Anton Feenstra wrote:

>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
For files it would have to be added in the filenm bit of parsing I would 
think.

>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.
And select energies on names in g_energy (using best fit, rather than 
exact fit). THis would make it much easier to run scripts over many files.

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++