Hi Edward, thank you for this update. The previous problems are solved now!
Proceeding further, and having loaded spins from a PDB structure which includes, of course, H and N nuclei, I receive a message when executing the program that says that the set up is incomplete, and that interatomic data for the dipole-dipole interaction is missing, followed by the full list of N and H atoms for each residue in the protein sequence. Also, it suggests to try the “spin-isotope user function”. What should I do? Stefano [cid:5D0DFE48-5303-4671-84AD-A060AAB3FED0@homenet.telecomitalia.it] On 14 Jun 2019, at 12:10, Edward d'Auvergne <edw...@nmr-relax.com<mailto:edw...@nmr-relax.com>> wrote: This is a minor bugfix release that re-enables the reading of Bruker Dynamics Center NOE data files. For the official, easy to navigate release notes, please see http://wiki.nmr-relax.com/Relax_4.1.3 . The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html). The full list of changes is: Features: N/A Changes: * FSF Copyright Validation configuration: Blacklisted the PDF user manual. This allows the checking of relax tags to pass. * Release checklist document: Describe the relax fork of latex2html. * API manual: No longer raise errors when parsing the pystarlib docstrings. * Release checklist document: Minor improvements to match the practical aspects of the release. * User manual: Proper abbreviation of the "Quarterly Reviews of Biophysics" journal name. * Test suite: New system test to catch the failure of reading newer Bruker DC NOE data files. The system test is Bruker.test_bug_15_NOE_read_fail and it catches bug #15 (https://sourceforge.net/p/nmr-relax/tickets/15/). The test uses truncated data from Stefano Ciurli as attached to the bug report. * Bruker DC: Silence the warnings about spin names already existing. The user does not need to see such warnings. * Travis CI config: Explicitly set 'trusty' as the distribution name for the default images. In the support request titled "Failure of GUI testing via xvfb" (https://support.travis-ci.com/hc/en-us/requests/7654), the Travis CI support staff suggested that we explicitly set 'dist: trusty'. * Bruker DC: A different way to silence the warnings about spin names already existing. The previous attempt at setting the force flag to True was causing failures in a number of system tests. Therefore a new flag 'warn_flag' has been added to pipe_control.mol_res_spin.name_spin() to allow warnings to be explicitly silenced. * Travis CI config: Use Xenial for running all tests on Linux and Python 2.7. This is from the support request titled "Failure of GUI testing via xvfb" (https://support.travis-ci.com/hc/en-us/requests/7654). * Travis CI config: Manual support for old SciPy versions on Python 2.7. SciPy 1.3.0 now requires Python >= 3.5. Therefore the OLD_MATPLOTLIB variable has been renamed to OLD_PY2_PACKAGES and, when set, is now used to install old matplotlib and scipy versions when using Python 2.7. * Travis CI config: Deactivate the Mac OS X updates to avoid timeouts. The 'brew update' and 'brew upgrade python3' take up half of the build time for the Mac OS X target. This large amount of time sometimes causes this build to hit the Travis CI time limits. Bugfixes: * Bruker DC: Support for handling newer versions of the NOE data file. This fixes bug #15 (https://sourceforge.net/p/nmr-relax/tickets/15/), the failure to read newer versions of the Bruker DC NOE data files. This was simply a parsing issue as the NOE column is now "NOE [ ]" whereas previous DC versions used the text "NOE" or "NOE [none]". _______________________________________________ nmr-relax-announce mailing list nmr-relax-announce@lists.sourceforge.net<mailto:nmr-relax-announce@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/nmr-relax-announce
_______________________________________________ nmr-relax-announce mailing list nmr-relax-announce@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/nmr-relax-announce
