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

Mark Abraham Mark.Abraham at anu.edu.au
Fri Nov 12 02:57:25 CET 2010

On 12/11/2010 7:52 AM, Shirts, Michael (mrs5pt) wrote:
> 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.

The code in src/gmxlib/dihres.c is unchanged from that of a year ago 
(master or release-4-5-patches), so I think this error is not fixed.


> 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

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