[gmx-users] trr-file format

[David]

On Wed, 2003-03-19 at 19:34, Erik Lindahl wrote:
> Hi Andre,
> 
> I'm working on a set of library routines to make this easy, but if you  
> want to look at it yourself you can look at the file trxio.c in the  
> gmxlib directory.
> 
> It's actually only a set of coordinates in the file (and some header  
> info in each frame), but we write it according to the XDR standard for  
> portable floating-point numbers. There are routines included in gromacs  
> to read/write XDR and they are also present in the standard libraries  
> on unix.
> 
You can probably just link to the gromacs library as well, just take
care that to pass the right arguments.

Furthermore there is a fortran interface to the xtc files somewhere.

> Cheers,
> 
> Erik
> 
> 
> 
> On Wednesday, Mar 19, 2003, at 07:26 US/Pacific, Andre Farias de Moura  
> wrote:
> 
> >
> > dear all,
> >
> > I would like to know the fortran format of
> > trr-files, so it would become much easier
> > to write analyses programs (at present I'm
> > using ASCII files generated by redirecting
> > gmxdump output, but that's not reasonable
> > if trajectories reach 10 ns or longer...)
> >
> > (a similar request was made some weeks ago
> > in this mailing list, but I haven't seen
> > any reply since then)
> >
> > thanks in advance,
> >
> > andre
> >
> > /-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
> >       André Farias de Moura
> >   Laboratório de Química Teórica
> > Universidade Federal de São Carlos
> >      São Carlos - SP - Brasil
> > /-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
> >
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> ------------------------------------------------------------------------ 
> -----
> Erik Lindahl, MSc, PhD     <lindahl at stanford.edu>
> D109, Fairchild Building
> Dept. Structural Biology, Stanford University School of Medicine
> Tel. 650-7250754    Fax. 650-7238464
> 
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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