[gmx-developers] About gmx_chi.c in 5.0

Mark Abraham mark.j.abraham at gmail.com
Thu May 22 15:19:04 CEST 2014


Clues for this might be found by examining the git history for that file.
Get the GROMACS git repository and use something like

git log -- src/gromacs/gmxana/gmx_chi.c src/tools/gmx_chi.c

to see the history for whatever that file was called at the time. This
should give you some metadata about the change.

On May 21, 2014 12:40 PM, "Jorge de Antonio" <j.de.antonio at grs-sim.de>

> Dear developers,
> I’ve noticed that there is a substancial change in the gmx_chi.c file
> (located in /src/gromacs/gmxana) when comparing to the 4.5.1. The thing is
> I must modify the variable int naa (in the histogramming function) but that
> variable doesn’t exist anymore in the new version. I guess is somehow
> related with the gmx_residue_type_t rt. I would appreciate some help in
> getting a better understanding of this function. Thanks a lot.
> Cheers,
> Jorge
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