[gmx-developers] Writing energies from edsam tool

[Oliver Lange]

Hi

i am currently coding conformational flooding into gromacs-3.2.1. I basically hooked it 
into the edsam code since most of the functionality needed for flooding is already
there.
The routine force() calls do_flood() where i compute flooding energies and flooding 
forces. The forces are added to the other forces so that the MD result is changed 
accordingly.
The question is now, how can i elegantly write out the flooding energies in the ener.edr 
files. To make things complicated the number of entries will vary. The number is known 
after do_md() called init_edsam() which will initialise the flooding subparts and most 
importantely read the flooding configuration file.

The question is now, can do_flood() call some kind of 'store_energie()' subroutine of 
gromacs to write the energies or should i call somewhere in the mdrun code (where?) a 
routine get_flooding_energies() which will deliver the energies.
I would prefer the first possibility, because than i can keep the flooding implementation 
largely seperated from the standard gromacs md implementation. The confinement of my 
additions to edsam.c would increase the maintainability.

Regards
Oliver


-- 
Oliver Lange
MPI for biophysical Chemistry
olange at gwdg.de
Fax: +495512012302
Tel: +495512012305