Oh, sorry, I was back to front :S More edge cases with pA = 0.5 actually appear due to the better optimisation.
Regards, Edward On 17 June 2014 15:31, Edward d'Auvergne <[email protected]> wrote: > You might also be interested to know that it affects some of the > problems where pA is stuck at 0.5. I can see this in the > Relax_disp.test_tp02_data_to_mp05 system test which currently fails. > Just run: > > $ relax -sd Relax_disp.test_tp02_data_to_mp05 > > with and without the new minfx and look at the optimisation for the > second spin. It looks like the tuned log barrier algorithm can handle > these tough edge cases much better now. > > Regards, > > Edward > > > > On 17 June 2014 15:00, Edward d'Auvergne <[email protected]> wrote: >> It'll soon be version 1.0.7. You'll probably be interested to note >> that, for some problems, this also significantly decreases the number >> of iterations required to find the minimum. The log barrier algorithm >> now converges much more quickly. Hence this speeds up the dispersion >> analyses as well. >> >> Regards, >> >> Edward >> >> >> >> On 17 June 2014 14:55, Troels Emtekær Linnet <[email protected]> wrote: >>> Is that version 1.0.6 ? >>> >>> Or is it newer? >>> >>> >>> 2014-06-17 14:48 GMT+02:00 Edward d'Auvergne <[email protected]>: >>>> >>>> Hi Troels, >>>> >>>> This is a very important change for the dispersion analysis (and to >>>> the frame order analysis as well). I have found that the log barrier >>>> constraint algorithm was not tuned optimally in the minfx library >>>> (https://gna.org/projects/minfx/), and have fixed it upstream >>>> (http://article.gmane.org/gmane.science.mathematics.minfx.scm/25). >>>> This causes a number of tests to now fail in the trunk, simply due to >>>> the better optimisation, which I'll now look at and fix. You should >>>> note though that this significantly improves the optimisation problem >>>> for many constrained dispersion models! You should have a look at the >>>> newest minfx code. >>>> >>>> Regards, >>>> >>>> Edward >>>> >>>> >>>> On 17 June 2014 14:41, Edward d Auvergne >>>> <[email protected]> wrote: >>>> > Update of bug #22211 (project relax): >>>> > >>>> > Status: None => Invalid >>>> > Open/Closed: Open => Closed >>>> > >>>> > _______________________________________________________ >>>> > >>>> > Follow-up Comment #1: >>>> > >>>> > This is a non-optimal minfx setting for the log barrier constraint >>>> > algorithm >>>> > which has been fixed upstream >>>> > (http://article.gmane.org/gmane.science.mathematics.minfx.scm/25). To >>>> > use the >>>> > newest minfx version, either wait for a new relax release, or do the >>>> > following: >>>> > >>>> > 1) Delete the minfx directory in the base relax directory (if there is >>>> > one). >>>> > >>>> > 2) In the relax base directory, obtain the newest minfx code using the >>>> > subversion command: >>>> > >>>> > $ svn co http://svn.gna.org/svn/minfx/trunk/minfx >>>> > >>>> > >>>> > Alternatively, if you know how, just install the trunk version of minfx >>>> > as a >>>> > Python package. >>>> > >>>> > _______________________________________________________ >>>> > >>>> > Reply to this item at: >>>> > >>>> > <http://gna.org/bugs/?22211> >>>> > >>>> > _______________________________________________ >>>> > Message sent via/by Gna! >>>> > http://gna.org/ >>>> > >>>> >>>> _______________________________________________ >>>> relax (http://www.nmr-relax.com) >>>> >>>> This is the relax-devel mailing list >>>> [email protected] >>>> >>>> To unsubscribe from this list, get a password >>>> reminder, or change your subscription options, >>>> visit the list information page at >>>> https://mail.gna.org/listinfo/relax-devel >>> >>> _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
