[gmx-developers] Energy analysis

Berk Hess hess at kth.se
Thu Apr 24 21:26:20 CEST 2014


That is good news. The current code is far too complex to easily 
understand even the most basic functionality of g_energy.



On 04/24/2014 12:29 PM, David van der Spoel wrote:
> Hi,
> I would like to work on moving the energy analysis g_energy.c to C++ 
> and to make the code somewhat reusable. For some trajectory analysis 
> tools this would be handy as well (for instance if you want to extract 
> the temperature). Before I embark on a lot of coding some quick 
> feedback would be appreciated. My plan is to
> - create directory energyanalysis with code with a simple class 
> interface for extracting information from .edr (and later on .tng) files
> - include energy based analyses (now in g_energy) in the class
> - make an energy.cpp tool with the command line interface part, but 
> that calls the underlying class.
> Comments?

More information about the gromacs.org_gmx-developers mailing list