[gmx-developers] MDAnalysis' libxdrfile2 vs. GROMACS' xdrfile

David van der Spoel spoel at xray.bmc.uu.se
Tue May 12 08:16:58 CEST 2015

On 2015-05-11 23:23, Dominik 'Rathann' Mierzejewski wrote:
> Dear developers,
> there seems to be a fork of GROMACS' xdrfile by the MDAnalysis project:
> https://github.com/MDAnalysis/mdanalysis/tree/develop/package/src/xdrfile
> What are the plans for xdrfile? Would you be open to incorporating
> MDAnalysis' fork changes into your library?
> They have added proper python bindings (via swig) and some new C APIs.
> There are also small changes in API, for example in read_trr (new
> parameter) and xdrstdio_(get|set)pos() functions (parameter types).
> I'm attaching a sanitized diff of the C code. Python changes are too
> extensive to make a diff of.
> The reason I'm asking is that I'm trying to package MDAnalysis for
> Fedora (and I became the GROMACS maintainer in Fedora recently as well).
> Our guidelines forbid bundling of third-party libraries - system
> versions are to be used. xdrfile is already packaged in Fedora, but
> MDAnalysis bundles its fork - libxdrfile2 which I have to unbundle
> and package separately. It would make everyone's life much easier if
> xdrfile could be simply updated to include the new python bindings and
> APIs so that MDAnalysis could use them.
> Regards,
> Dominik
Are these changes compatible with the latest xdrfile changes? There has 
not been a release recently though.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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