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Edward d'Auvergne | 24 Mar 2013 14:16
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relax version 2.2.5.

This is a minor feature release.  Improvements include the creation of
Rex value files scaled to all spectrometer frequencies for the
model-free auto-analysis and some new capabilities in the structural
API.  Feel free to upgrade if you wish to use these new features.

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:
        * The files created by the value.write user function now
include a header describing the parameter.
        * The relax internal structural object now supports the merger
of molecules.  This can be useful if different domains of one system
are in two PDB files or are split in the one file.
        * The structure.delete user function can now be used to delete
parts of molecules down to the level of individual atoms.
        * Helix and sheet information from PDB files are now stored in
the internal structural object as metadata.  The structure.read_pdb
and structure.write_pdb user functions will preserve this information.
        * The numbers output by the value.display and value.write user
functions can now be scaled.
        * The model-free auto-analysis now generates field strength
dependent Rex files for each field present.
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Edward d'Auvergne | 17 Mar 2013 14:28
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relax version 2.2.4.

This is a major bugfix release.  System and unit test bugs in the Mac
OS X application have been eliminated, the RMSD related functions for
systems with old Numpy versions installed have been fixed, the system
information printout when the relax path contains spaces now works,
Python 3 fixes have been made throughout, problems with the last steps
of the model-free auto-analysis under certain conditions have been
resolved, and the value.write and value.display user functions no
longer present a list of zero values when very small number are
encountered (for example the field-strength independent Rex values
from a model-free analysis).  Upgrading is recommended.

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:
        * Creation of the structure.create_rotor_pdb user function for
creating representations of the rotor frame order model.

    Changes:
        * Updated the release checklist document to include the
correct instructions for minfx and bmrblib.  These are the packages
bundled with relax (http://gna.org/projects/minfx/ and
http://gna.org/projects/bmrblib/)
        * Improvements for Python 2 and 3 compatibility.  Much of the
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Edward d'Auvergne | 11 Mar 2013 19:34
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relax version 2.2.3.

This relax version is a major feature and bugfix release.  It adds the
new structure.add_model, structure.rmsd and structure.web_of_motion
user functions, enhances the structure.load_spins and
structure.find_pivot functions, and PDB support for the internal
structural object has been improved and updated.  The new 'lib'
package is introduced which will, in the future, be extensive
collection of functions and special objects for all types of molecular
dynamics analyses.  The relax controller in the relax GUI has been
improved with line wrapping to allow all messages to be seen.  And
some major bugs affecting the model-free auto-analysis and PDB file
creation have been fixed.  All users are recommended to upgrade.

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:
        * Added the mol_name_target argument to the
structure.load_spins user function.  This allows spins from different
molecules to be placed together in the same molecule container in the
relax data store.
        * Addition of two new user functions - structure.add_model and
structure.rmsd.
        * Created the structure.web_of_motion user function.  This is
used to create a special PDB file which represents the atomic motions
(Continue reading)

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Edward d'Auvergne | 13 Feb 2013 00:37
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relax version 2.2.2.

This is a minor bug fix release which resolves an important issue,
introduced somewhere within the last few relax releases, whereby
missing relaxation data is not handled properly in a model-free
analysis.  A number of other small bugs have also been fixed - please
see below for details.  If you plan on performing a new model-free
analysis, upgrading to this version is recommended.

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:
        * Improvements to the relax API documentation
(http://www.nmr-relax.com/api/).

    Changes:
        * Updated the release checklist to include the
devel_scripts/log_converter.py script usage.
        * Modified the relax manual subtitle as this is no longer only
for relaxation analysis.
        * Docstring fix for the maths_fns.vectors.random_unit_vector()
function (this is for the API documentation at
http://www.nmr-relax.com/api/).
        * Epydoc docstring fix for the dfunc_standard() N-state model
target function (this is for the API documentation at
(Continue reading)

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Edward d'Auvergne | 2 Feb 2013 09:36
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relax version 2.2.1.

This is a quick bugfix release solving a number of issues uncovered
since the release of relax 2.2.0 last week.  Upgrading to this newest
version is highly recommended.

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:
        * Replaced a reference to freshmeat with Freecode in the
Release checklist document.  Freshmeat no longer exists and is now
called Freecode (http://freecode.com/projects/nmr-relax).
        * Created the Mf.test_bug_20464_missing_ri_data system test to
catch bug #20464.  The data comes from the bug report submitted by
Stanislava Panova (stpanova att gmail dot com) at
https://gna.org/bugs/?20464.
        * Created the Structure.test_bug_sr_2998_broken_conect_records
system test.  This is to catch the bug reported as service request
#2998 (https://gna.org/support/?2998) and is for corrupted PDB files
with broken CONECT records.
        * Created the
Structure.test_bug_20469_scientific_parser_xray_records system test.
(Continue reading)

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Edward d'Auvergne | 28 Jan 2013 11:26
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relax version 2.2.0.

This is a major feature and bugfix release which marks the completion
of the N-state model analysis implementation.  The N-state model
allows single structures or ensembles of static structures to be
analysed and compared using residual dipolar couplings (RDCs),
pseudo-contact shifts (PCSs), distance restraints via NOEs.  In
addition to alignment tensors, the populations or probabilities of
each state can be optimised as well as the position of the
paramagnetic centre when PCSs are used.

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:
        * Implementation of the rdc.copy and pcs.copy user functions.
        * Improved printouts from the model_selection, pipe.display,
rdc.read user functions.
        * Implemented the interatomic.copy and interatomic.create user functions
        * Added the 'units' argument to the frq.set user function to
allow values other than Hz to be input.
        * Added the 'empty' flag to the sequence.copy user function to
allow all the spin contents to be copied.
        * Implemented the pcs.structural_noise user function.  This is
used to determine the PCS error due to structural noise via
simulation, and adds the error via variance addition to the
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Edward d'Auvergne | 25 Oct 2012 12:14
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MARC archives for the relax mailing lists.

This message is to announce that the relax mailing lists are now being
archived in the MARC database (the Mailing list ARChives,
http://marc.info).  This supplementary archive has a number of
advantages over the current Gna!, The Mail Archive, and GMANE systems,
for example having a simple but very fast interface.  See
http://marc.info/?q=about for more details and
http://www.nmr-relax.com/communication.html for the links to the other
archives.  You can find the archives for the various mailing lists at:

http://marc.info/?l=relax-announce&r=1&w=2
http://marc.info/?l=relax-users&r=1&w=2
http://marc.info/?l=relax-devel&r=1&w=2
http://marc.info/?l=relax-commits&r=1&w=2

Regards,

Edward

_______________________________________________
relax (http://www.nmr-relax.com)

This is the relax-announce mailing list
relax-announce@...

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-announce
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Edward d'Auvergne | 18 Oct 2012 11:44
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relax version 2.1.2.

This is the Python super-compatibility release - relax will now run on
Python 2.3 all the way to Python 3.3, a span of over 9 years of Python
development.  Some exceptions are Python 3.0 as numpy and scipy are
not compatible with that release, the execution of external programs
in Python 2.3 not being supported, and the GUI currently not available
on Python 3 due to the wxPython project not being compatible with this
new Python design yet.  A number of important bug fixes are also
included.  For more details please see below.

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:
        * Python 2.3 to 3.3 support, including large changes
throughout the code to be able to run on Python 3.
        * Improvements to the GUI tutorial in the model-free chapter
of the relax manual.
        * A number of bugfixes.
        * Small improvements overall.

    Changes:
        * The scons 'clean' target now removes the Python 3
__pycache__ directories.
        * Small edit to the installation chapter of the user manual.
(Continue reading)

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Edward d'Auvergne | 21 Sep 2012 14:10
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relax version 2.1.1.

This release includes a major overhaul of the relax user manual with
the addition of new chapters and tutorials for all analyses and major
expansions and improvements overall.  It also includes a major set of
bug fixes to re-enable the NOE, R1 and R2 analyses of multiple spin
types (e.g. the Trp sidechain indole NH), window ordering fixes for
the GUI, and numerous other small bug fixes.  More details are given
below.  All users are recommended to upgrade to this newest version.

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:
        * Creation of extensive tutorials for both the script and GUI
modes for the NOE, R1 and R2, model-free chapters with screenshots in
of the GUI in operation.
        * Restored support for multiple spin types in the NOE, R1 and
R2 analyses allowing, for example, tryptophan sidechain indole NE1
data to be analysed.
        * The activation and expansion of the consistency testing
chapter to the user manual.
        * The completion of the reduced spectral density mapping
chapter of the user manual.
        * Improvements to the user function section of the user manual
with better visual separation and the inclusion of the icons used in
(Continue reading)

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Edward d'Auvergne | 14 Nov 2011 22:59

relax version 1.3.13.

This major release introduces the second version of the relax
graphical user interface (GUI).  This is a major rewrite of the entire
GUI code base.  The GUI should now be much more flexible, being able
to handle all the different ways NMR data is collected and errors are
measured.  It now has the much of the flexibility of the prompt /
scripting interface by the implementation of GUI versions of many of
the user functions, and the GUI now has support for small organic
molecules, RNA, DNA, sugars, etc.  This flexibility will allow all
other analysis types (reduced spectral density mapping, N-state model,
the frame order theory, consistency testing, etc.) to be added to the
GUI in the future.  The GUI is now fully tested and functional on the
three major platforms of GNU/Linux, Mac OS X and MS Windows.

In addition, there have been significant bugs fixed throughout the
program in both the GUI and the rest of the code base.  There are a
number of improvements to the frame order theory.  A number of new
structure user functions have been added for structure creation and
structure displacement and superimposition.  There have been
improvements to the N-state model analysis and to the handling of RDC
and PCS values.  New user functions have been added for visual
representation of model-free results in PyMOL.  And finally, the
auto-analyses have been redesigned to have all input data pre-loaded
into a relax data pipe and that data pipe passed into the the
analysis.  This grants more flexibility, specifically for non-protein
organic molecules which can now be used with the dauvergne_protocol
auto-analysis (http://www.nmr-relax.com/refs.html#dAuvergneGooley08b).

Due to the incredible number of changes and fixes which are part of
this release (see below), all users are recommended to upgrade to this
newest version.  The new relax versions can be downloaded from either
(Continue reading)

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Edward d'Auvergne | 24 Aug 2011 10:59

relax version 1.3.12.

This is a major feature release which adds the ability to run relax on
clusters or grids of computers via the MPI protocol.  This merges in
Gary Thompson's multi-processor branch which was started all the way
back in 2007.  The 'multi' package introduces two processor fabrics,
the standard uni-processor mode and the mpi4py mode for using the MPI
protocol with Python.  The model-free analysis code has been
parallelised to take advantage of the multi-processor modes,
significantly speeding up calculations on clusters with near perfect
scaling efficiency.  The flexible 'multi' package can easily be
extended for other multi-processor modes such as additional MPI
implementations using different Python libraries (pypar, etc.), the
use of ssh tunnels for parallel programming, use of the twisted
framework for communication, or the parallel virtual machine (PVM) via
pypvm.  For more information on how to use this, see
https://mail.gna.org/public/relax-devel/2007-05/msg00000.html.

The new relax versions can be downloaded from either
http://nmr-relax.com/download.html or http://download.gna.org/relax/.
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:
   Features:
        * The multi-processor capabilities of Gary Thompson's multi
package including both uniprocessor and mpi4py modes.

    Changes:
        N/A
(Continue reading)

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