[gmx-developers] Energy analysis

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 24 12:31:19 CEST 2014


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.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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