[gmx-developers] Structure of the 5.0 source code

[Jorge de Antonio]

Hi,

Thanks again for your help. Also I see that the structure in the gromacs 4.5 and 5.0 has changed. I had some extra c files in the kernel directory in src in the old version. Those functions defined were called in the md.c. Now I came up with the question… where should I put these extra files in (5.0 version)? My first attempt was to paste them (with the corresponding changes) into src/programs/mdrun/.

I would appreciate if someone can help about how the files and directories are set in the source code. I haven’t found anything in the documentation.

Thanks again for your time.
Best,

Jorge


On 22 May 2014, at 15:18, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> Hi,
> 
> 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.
> 
> Mark
> 
> On May 21, 2014 12:40 PM, "Jorge de Antonio" <j.de.antonio at grs-sim.de> wrote:
> 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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Thanks again. Also I see that the structure in the gromacs 4.5 and 5.


On 22 May 2014, at 15:18, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> Hi,
> 
> 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.
> 
> Mark
> 
> On May 21, 2014 12:40 PM, "Jorge de Antonio" <j.de.antonio at grs-sim.de> wrote:
> 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
> --
> Gromacs Developers mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or send a mail to gmx-developers-request at gromacs.org.
> -- 
> Gromacs Developers mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or send a mail to gmx-developers-request at gromacs.org.

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