[gmx-developers] cmdline parsing / index files

[Anton Feenstra]

David van der Spoel wrote:
> 
> On Mon, 11 Mar 2002, Anton Feenstra wrote:
> 
> >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.

Yes. So we'd have an ffMULT 1<<5, and an ffRDMULT flag in types/filenm.h
and perhaps an int nf in t_filenm? *fn would then point to the first of
a set of strings consecutive in memory... Or would we change *fn to
**fn?
That is perhaps cleaner, but more work.

This has the advantage over an PCA_* construction that it is generic for 
any file option, so one could possibly have more multiple file
options...
It is probably also conceptually more consistent.

> 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.

What would you want to use as criterion for 'best fit'?


I assume this also means you agree that these are improvements?
I'll do some work on this soon, then.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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