[gmx-developers] Re: readxtc() -> SWIG -> Python

[David]

On Tue, 2003-10-21 at 18:57, Kaihsu Tai wrote:
> (Sorry for the monologue.)  It appears that xtcio.c depends
> on a lot of other things; I suppose the putative readxtc.c
> does not?  Thanks

yes, you will have to link with gromacs for the time being. You only
need to wrap a few functions though. 

read_xtc
write_xtc
open_xtc
close_xtc

Erik and me actually planned to separate the I/O routines from the rest
of the code, however there would still be considerable overhead from
lots of small functions, so it's probably just as easy to link to
gromacs.


> 
> Kaihsu Tai, 2003-10-21 17:01:42+0100:
> > Oh, I found in gmx/src/gmxlib/ a file called xtcio.c [...]
> > and there is a header file gmx/include/xtcio.h
> > I think this is the one I should wrap.
> > 
> > Kaihsu Tai, 2003-10-21 15:22:45+0100:
> > > Thanks for the tarball; it was very useful.  At the moment,
> > > we are looking into using the Simplified Wrapper and
> > > Interface Generator (SWIG; "http://www.swig.org/") to wrap
> > > it for Python -- the path of least-resistance it seems.
> > > However, I could not find the 'readxtc.c' file (mentioned in
> > > the README) or the 'readxtc()' function anywhere -- not even
> > > in the Gromacs CVS repository.  Am I missing something?
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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