[gmx-developers] Trajectory reader functions

Berk Hess hess at cbr.su.se
Tue Mar 2 17:56:46 CET 2010


That should not be necessary.
The initialization routine should allocate the memory for a hidden type.
But I guess that currently it does not.


Victor Rühle wrote:
> Hey,
> 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.
> Thanks,
> Cheers,
> Victor
> 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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