[gmx-users] using fortran for xtc files

[Ashish Gupta]

Jones,

>
> The future xml format will be great. And no, cause I can always links my
> fortran codes to C routines... It's just "ugly".
>
> Thanks for the clue in grompp.c file. :)
>
> Now that you've mentioned, why couldn't I use the .tpr files? Shouldn't it
> be like reading the .xtc files, written by a C written program?
>
> Cause it seems that the .tpr will have the data in a more compact and
> definitive way, instead of the possibility of thousands of reads due to
> the
> include files.

    In my group, we use a Makefile to link C routines with Fortran. So
it's neat. Also while doing the analysis, we call C routines from
Fortran and read all data from binary *.tpr, *.trr, *.xtc files. You
have to worry about some stuff like converting C strings to Fortran
strings and that C numbering starts from 0 while Fortran numbering
starts from 1 etc. and also what Libraries, C flags, Fortran Flags to
use.
    I think reading data from *.tpr files makes life easier than reading
it from *.top file specially when you are reading shuffled
trajectories obtained from simulations run in parallel. Mail me in
case you need the Makefile and other details..

-Ashish

-- 
Ashish Gupta,
Graduate Student,
Chemical Engg.,
University of Florida,
Gainesville FL 32611