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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 GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.14 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFSA0YIUxlJ7aRr7hoRApyzAJ94tzJVf81vOggf7KO9SEwoidUz2QCcCkwQ 9IB2FlSTW7oiMP21vUP7QsY= =dGz8 -----END PGP SIGNATURE-----
