[gmx-developers] random xtc access in gmx-3.3

[Guillem Portella]

> I think it should work even with multiple files. Did you try?

Yes, and it works... ;-) Disco! 

On Friday 04 November 2005 21:12, David wrote:
> On Fri, 2005-11-04 at 17:06 +0100, Guillem Portella wrote:
> > Hi all!
> >
> > I'm interested in including the random xtc access in my g_tools. So far,
> > this is the sequence of functions I used to read the data I need:
> >
> > After reading pdb and initialising t_atoms,
> >
> > infile1 =open_xtc(fnms[0], "r");
> > infile2 =open_xtc(fnms[1], "r");
> >
> > Because I read two xtc files at a time. Then I
> > read_first_xtc(infile1,.....);
> > read_first_xtc(infile2,......);
> >
> > Then I do the skipping 'by hand', this is, not setting PCA_CAN_TIME
> > but defining them like in trjcat. The skipping is done using
> >
> > read_next_xtc(infile1,....);
> > read_next_xtc(infile2,....);
> >
> > Now, I have been looking at several g_tools, and it seems to me that this
> > direct access is done in read_next_frame and friends. But those functions
> > are just defined by one single xtc file, imho.
>
> I think it should work even with multiple files. Did you try?
>
> > Are there any routines able to do the same but with multiple xtc, using
> > fnms[ ] for example?
> >
> > Thanks in advanced,
> >
> > Guillem
> >
> >
> > ***************************************************************
> >  Guillem Portella
> >  Computational biomolecular dynamics group at the
> >  Max Planck Institute for Biophysical Chemistry
> >  Am Fassberg 11
> >  D-37077 Goettingen -- Germany --
> >  phone: ++49-551-2012309
> >  fax: ++49-551-2012302
> >  Email: gportel at gwdg.de
> >  webpage: www.mpibpc.mpg.de/abteilungen/073/gportel/index.php
> > ***************************************************************
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-- 
***************************************************************
 Guillem Portella 
 Computational biomolecular dynamics group at the 
 Max Planck Institute for Biophysical Chemistry 
 Am Fassberg 11 
 D-37077 Goettingen -- Germany --
 phone: ++49-551-2012309 
 fax: ++49-551-2012302 
 Email: gportel at gwdg.de 
 webpage: www.mpibpc.mpg.de/abteilungen/073/gportel/index.php
***************************************************************