Hi, Another thing I just noticed is the compulsory _Heteronucl_NOE_list.NOE_ref_val tag. From the NMR-STAR dictionary I cannot work out what this value is or why it is compulsory. Do you know what this tag is about, and how relax should handle it?
Cheers, Edward On 22 November 2010 19:59, Edward d'Auvergne <[email protected]> wrote: > Dear Eldon, > > After a major fight with diffusion tensors, relax is finally able to > produce NMR-STAR v3.1 definition files for BMRB deposition!! It has > been a long time, but to properly implement the reading and writing of > diffusion tensors, I have had to do a lot of coding and debugging of > an area of relax that was previously unused. The conversion between > all the different conventions and the required testing was quite > painful. But now most things are working. Though, there are a few > issues remaining though that you may be able to help with. The > testing file produced by relax is called 'temp_bmrb' and can be > created by running the relax command: > > $ ./relax test_suite/system_tests/scripts/bmrb_rw.py > > This must be run from the base relax directory. This requires a > checked out copy of relax 1.3 line at revision number r11693 or higher > and bmrblib at r87. I have attached the resultant file to > https://gna.org/task/index.php#comment7 for testing with the ADIT-NMR > system. The file contains a mixture of different results, values, and > random things for testing. > > 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? > > 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. > > 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? > > > Other issues might surface later. But there is not much left to do to > finally have full integration of relax and the BMRB. > > Cheers, > > Edward > _______________________________________________ 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
