[gmx-users] using fortran for xtc files

Ashish Gupta agupta at che.ufl.edu
Sun Mar 25 20:05:45 CEST 2007


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

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