[gmx-developers] analysis library

Francesco Oteri francesco.oteri at gmail.com
Fri Apr 8 01:02:46 CEST 2011

Dear gromacs developers,
I usually hack some gromacs analysis code and I found this very 
difficult because of the lacking of modularity.
In fact in the gromacs website 
(http://www.gromacs.org/Developer_Zone/Roadmap) is stated that should be 
a big improvement doing this modularization.

For this reason I propose myself as modularizing-man for gromacs library.
Obviously, I will do it in the free time and giving the priority to the 
tools I usually use.

In particular, I am starting using the existent code (version 4.5.4) 
with the aim to:

1. implementing Multi I/O (reading in many files, trjconv -f *.xtc -o 
2. Output from all analysis tools also in an human readable style 
(something like a matrix) and not only in xpm format
3. Obtaining the modularization of rmsd, rmdf, gyration radius, 
clustering, secondary structure, hbond and saltbr computation, routine 
implemented in g_analyze.

I will use C++ because I found it suitable for such a project.
Any suggestion prior to start?


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