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?


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,

The full list of changes is:


   * 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"
   * 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.

   * 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]".

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