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

[Shirts, Michael (mrs5pt)]

I am travelling and in meetings for the next day or two -- I'll take a look
at it over the weekend if someone hasn't gotten there first.

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


> From: Mark Abraham <Mark.Abraham at anu.edu.au>
> Reply-To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Date: Thu, 11 Nov 2010 20:57:25 -0500
> To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Subject: Re: [gmx-developers] Re: Bug 597 and previous diff: any hint to a
> confused gromacs source code newbie?
> 
> 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.
> 
> Mark
> 
>> 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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