[gmx-developers] format of tpr file

[Zhuyi Xue]

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?

Zhuyi


On Thu, May 23, 2013 at 11:58 AM, David van der Spoel
<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.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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