[gmx-developers] analysis library
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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