[gmx-developers] Re: Bug 597 and previous diff: any hint to a confused gromacs source code newbie?

[Shirts, Michael (mrs5pt)]

My understanding is that the 4.5.x code has corrected this error
independently from my commit.  So what is in the master now is correct.  So
I assume your question is how to backport the fix into 4.0.7?  Someone
correct me if am wrong in either of these assumptions.

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821


> From: ms <devicerandom at gmail.com>
> Date: Thu, 11 Nov 2010 14:59:19 -0500
> To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
> Cc: "michael.shirts at virginia.edu" <michael.shirts at virginia.edu>
> Subject: Bug 597 and previous diff: any hint to a confused gromacs source code
> newbie?
> 
> Hi,
> 
> I have to correct bug 597. To understand if and why, the bugzilla thread
> and the thread on the users mailing list:
> http://lists.gromacs.org/pipermail/gmx-users/2010-October/054950.html
> can help :)
> 
> Now, I am trying to make sense of it, but before I noticed that Michael
> Shirts has indeed already tried to fix the code. However the commit was
> part of a huge "mistake" commit from a personal branch, as evidenced in
> this mail:
> 
> http://lists.gromacs.org/pipermail/gmx-developers/2010-January/003884.html
> 
> Now, what I can't make sense of, are:
> 
> 1)Is that patch fine to fix bug 597?
> 
> 2)Is it enough for me to gather from that commit the dihres.c and
> possibly the (new) functions it calls, and go from there, or is there
> someone (possibly the author) who can explain me what are also the
> relevant parts to patch? It seems to me that it changes quite a lot in
> the file and I don't think I understand it all.
> 
> Thanks a lot. While I am an acquainted Python programmer, I have little
> C experience and none with Gromacs source, so bear with me!
> 
> Yours truly,
> Massimo
> -- 
> Massimo Sandal, Ph.D.
> http://devicerandom.org