[gmx-developers] format of tpr file

[David van der Spoel]

On 2013-05-23 18:12, Zhuyi Xue wrote:
> I am writing a tpr parser in Python for MDAnalysis, so curious about it.
>
> I have already written one for parsing tpr files of version tpx 58 and
> 73 using the Python module xdrlib, which follows  RFC 1014.
>
> Using the gromacs library is possibly a better idea, but I am still not
> sure of how to compile it alone and then call it from Python. The
> disadvantage is that in that case, MDAnalysis will need to depend on
> Gromacs.
>
> Does that mean the XDR version doesn't matter?
I think not. In the worst case you can rip out the internal xdr library 
from gromacs.

>
> Zhuyi
>
>
> On Thu, May 23, 2013 at 11:58 AM, David van der Spoel
> <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
>
>     On 2013-05-23 17:54, Zhuyi Xue wrote:
>
>         Hi, there,
>
>         I am wondering which version of XDR does tpr file strictly
>         follow. Is it
>         RFC 1014  in 1987 (http://tools.ietf.org/html/__rfc1014
>         <http://tools.ietf.org/html/rfc1014>) or RFC 1832 in
>         1995 (http://www.ietf.org/rfc/__rfc1832.txt
>         <http://www.ietf.org/rfc/rfc1832.txt>), or it just doesn't matter?
>
>         Thank you,
>         Zhuyi
>
>
>     Why do you care?
>
>     If you try to read it yourself you are wasting your time. You can
>     just link to the gromacs library.
>
>     --
>     David van der Spoel, Ph.D., Professor of Biology
>     Dept. of Cell & Molec. Biol., Uppsala University.
>     Box 596, 75124 Uppsala, Sweden. Phone: +46184714205
>     <tel:%2B46184714205>.
>     spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>
>     http://folding.bmc.uu.se
>     --
>     gmx-developers mailing list
>     gmx-developers at gromacs.org <mailto:gmx-developers at gromacs.org>
>     http://lists.gromacs.org/__mailman/listinfo/gmx-__developers
>     <http://lists.gromacs.org/mailman/listinfo/gmx-developers>
>     Please don't post (un)subscribe requests to the list. Use the www
>     interface or send it to gmx-developers-request at __gromacs.org
>     <mailto:gmx-developers-request at gromacs.org>.
>
>
>
>


-- 
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