Hi, That's great! The only thing is that this code is currently in a branch and not within a released relax version. I will try to merge this branch into the main line soon, and release a new version of relax with BMRB support. We should have this project terminated very soon, and the paper written up.
Cheers, Edward On 7 January 2011 20:41, Eldon Ulrich <[email protected]> wrote: > Hi, > > I am presenting a poster at the Keystone Symposium next week and included > under new developments related to BMRB a link to the new release of relax, > the butterfly logo, a list of the relax developer names and a statement that > the experimental data and derived relaxation parameters can be exported in > NMR-STAR format. > > Thank you very much, > Eldon > > On 12/31/10 9:10 AM, Edward d'Auvergne wrote: >> >> Dear Eldon, >> >> I have now closed the task for the relax-BMRB integration >> (https://gna.org/task/?6438) as relax fully supports the writing of >> NMR-STAR v3.1 files (as well as the reading of that data). There are >> still problems with this file and the ADIT-NMR system. This can be >> tested with the file attached to the task >> (https://gna.org/support/download.php?file_id=11684). >> >> The new ADIT-NMR system appears to have a few additional problems with >> this file. For example it no longer automatically determines what is >> in the file, so if you don't select all of the correct saveframes >> (something a user might have problems with, for example knowing about >> ticking the Chemical shift anisotropy) these will not appear in >> ADIT-NMR. I have a few more comments below about the existing >> problems. But now that this is complete (well, a little more >> polishing may be required), hopefully I'll now have some time to write >> this work up as a paper. The Bmrblib package >> (https://gna.org/projects/bmrblib) is currently only in the source >> code repository, but if you would like a release of this library for >> the BMRB, this can be done. >> >> I wish you a happy new year! >> >> Regards, >> >> Edward >> >> >> On 22 November 2010 19:59, Edward d'Auvergne<[email protected]> wrote: >> [snip] >>> >>> There are a few problems remaining: >>> >>> 1) The first issue is that there is a piece of information currently >>> missing - the XH bond lengths and XH unit vectors. I think we >>> discussed how to store this data in the NMR-STAR file, but >>> unfortunately I have forgotten how to do this. Would you remember the >>> saveframes and tags that this goes into? >> >> I have temporarily solved this by creating a new tag called >> Model_free.Bond_length_val. This is to match all of the other >> Model_free tags, and the idea is taken from the RDC saveframe. Is >> there a better solution to this problem? >> >> >>> 2) A few saveframes seem to be ignored by the production ADIT-NMR >>> system including: >>> >>> - The method saveframes. >>> - The auto_relaxation saveframes. >>> - The model_free saveframes. >>> - The tensor saveframes. >> >> These are still ignored in the new ADIT-NMR system. >> >> >>> 3) Some saveframes have problems: >>> >>> - For the relax software saveframe tag _Software.Version, ADIT-NMR >>> expects 31 characters or less. Can this be increased? The relax >>> version in this case is a repository checkout, so the version info is >>> quite detailed. >>> - The chemical_shift and heteronucl_NOE saveframes are expecting a >>> "Deposited data file name", but this is coming from the temp_bmrb >>> complete file. Should this be automatically handled so the user has >>> almost nothing to do in the deposition process? >> >> These problems also still exist. How should we solve these? > _______________________________________________ relax (http://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
