Tim,
I'm sure your email was tongue-in-check, but it's provocative nevertheless. I
suspect that Nat's point was that scientific software developers (who are
predominantly scientists of course) are helpful people who want to see their
field of research be successful. If it is possible to spend an hour writing a
tool that helps several thousand researchers to do their work that's probably a
valuable use of time. An enlightened funding agency might even see the value!
Sometimes it's a challenge to figure out exactly what would be of most help,
hence Nat's plea for input. I don't know about other software development
efforts, but we're very happy to get ideas and suggestions from researchers -
just don't assume that we can implement them all (by tomorrow)!
Cheers,
Paul
On Aug 8, 2013, at 12:17 AM, Tim Gruene <t...@shelx.uni-ac.gwdg.de> wrote:
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>
> On 08/07/2013 11:54 PM, Nat Echols wrote:
>
>> PLEASE tell the developers what you need to get your job done; we
>> can't read minds.
>>
>> -Nat
>>
>
> Dear Nat,
>
> I have a student working for me until the end of the month. I asked
> her to calculate the mean ratio of U(H)/U(X) where X is the atom the
> corresponding hydrogen is bound to. I would like her to group together
> as follows:
>
> 1) all N-H and O-H within that protein
> 2) all Calpha-Halpha
> 3) all remaining C-H bonds
> 4) all O-H from the H2O and H3O in the structure.
>
> I am not sure whom to address this request to, so please forward it to
> the developer. If the could would actually work on a shelxl res-file
> it would be brilliant. I shall not ask George for this software
> because as a scientist he has much more important and much more
> general problems to work on than this.
>
> At the moment the person is doing it by hand which might take a day.
> So if you could return the code by tomorrow that would be nice.
>
> Out of the tens of thousands of crystallographers coming up with funny
> ideas (because, yes, you cannot read minds) you might receive such
> requests several times a day. And you seriously think this is the way
> we should go? Bless your funding agencies.
>
> Cheers,
> Tim
>
> P.S.: I found this discussing about mmCIF quite interesting, and
> since I was reminded that mmCIF is still kind of line oriented, I am
> pretty relieved. I just don't think that a 'universal' API exists -
> the student I am talking about does not know any programming language
> at all, and the next student might require an API in scheme, ruby,
> java, C#++-3.141, fortran-123, ...
> - --
> - --
> Dr Tim Gruene
> Institut fuer anorganische Chemie
> Tammannstr. 4
> D-37077 Goettingen
>
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--
Paul Adams
Deputy Division Director, Physical Biosciences Division, Lawrence Berkeley Lab
Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab
Adjunct Professor, Department of Bioengineering, U.C. Berkeley
Vice President for Technology, the Joint BioEnergy Institute
Laboratory Research Manager, ENIGMA Science Focus Area
Building 64, Room 248
Building 80, Room 247
Building 978, Room 4126
Tel: 1-510-486-4225, Fax: 1-510-486-5909
http://cci.lbl.gov/paul
Lawrence Berkeley Laboratory
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Executive Assistant: Louise Benvenue [ lbenve...@lbl.gov ][ 1-510-495-2506 ]
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