[gmx-developers] TPR parsing
g.lukat at gmx.net
Fri Mar 8 12:02:10 CET 2013
thank you for the hints.
I will take a look into tpxio.h.
Dipl.-Inf. Gunther Lukat
Am 07.03.2013 um 15:18 schrieb Erik Marklund <erikm at xray.bmc.uu.se>:
> Note that the precision will be affected by printing by gmxdump and subsequent reading by whatever program. So if you want to use the exact numbers from the tpr, don't go through gmxdump.
> On Mar 7, 2013, at 1:47 PM, francesco oteri wrote:
>> Hi gunther,
>> as far as I know there is no library to parse tpr because it changes in nearly all the
>> versions. In any case you can use the functions in include/tpxio.h.
>> Alternatively, and depending upon the programming language you are going top use, I suggest you to parse the output of gmxdump.
>> You can open I pipe directly inside your program (C,C++ and Python have this functionality) in order to make the interaction between the
>> parser and gmxdump user-transparent!
>> 2013/3/7 Gunther Lukat <g.lukat at gmx.net>
>> Hello developers.
>> I am interested in accessing the binary .tpr files.
>> Is there a library like the xdr lib to read those .tpr files?
>> Dipl.-Inf. Gunther Lukat
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