[gmx-developers] How to collect coordinates in parallel version?

[Rene Staritzbichler]

Dear developers,

I tried to implement a simple little feature in Gromacs 4.5. that needs 
to write the coordinates of all atoms into a file. I failed to write 
them in the order which the non-parallel version prints.

 From what I understand I need to translate the global into the local 
indices, which is done with
cr->dd->ga2la[global_index].a

I call a function from sim_util.c after the 'do_flood' call.
Somehow I cannot access the ga2la correctly.
Do I need to include other files than 'domdec.h' or 'gmx_ga2la.h'?

Best,

Rene Staritzbichler

Max Planck Insitute of Biophysics
Max von Laue Str. 3
60438 Frankfurt