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

[David]

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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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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