[gmx-developers] Trajectory reader functions

Victor Rühle ruehle at mpip-mainz.mpg.de
Tue Mar 2 17:34:35 CET 2010


thanks, can you please also move the declaration of struct output_env 
from statutil.c to the header. otherwise i cannot allocate memory for 
incomplete type.



Sander Pronk wrote:
> Hi Victor,
> I've just committed a patch to the git head/master that contains an exported version of the output_env initialization function. including all the related typedefs. That should allow you to initialize this structure (the actual values are probably not very important for your application).
> Sander
> On 1 Mar 2010, at 11:44 , Victor Rühle wrote:
>> Hi all,
>> we tried to make our package (votca.org) compatible with the newest gromacs development version, but are a bit puzzled using the new trajectory reader functions read_first_frame and read_next_frame.
>> You introduced a structure output_env which needs to be initialized, however we could not find a clean way to do this without using the gromacs command line parser. This we cannot do since we have our own command line parsing tools and the gmx functions should be used in a file format plugin.
>> Can you give any hints how to use these functions without the overhead of command line parsing?
>> Thanks in advance.
>> Cheers,
>> Victor
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