Description

Download

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).

CHANGES file

Version 3.3.1
(9 October 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.3.1

Features

Initial auto-analysis support for a highly repetitive protocol for analysing relaxation dispersion data.
Addition of the docs/user_function_changes.txt file which documents all user function changes from relax 1.0.1 to 3.3.1 to help with upgrading scripts to newer relax versions.
Updated the translation table used to identify no longer existing user functions and explain what the new user function is called for all relax versions from 1.3.1 to 3.3.1.
The structure.delete user function can now delete individual models as well as select atoms in individual models.
Addition of the error_analysis.covariance_matrix user function for determining parameter errors via the covariance matrix. This is currently only implemented for the relaxation curve-fitting analysis.
Bundling of the Numdifftools 0.6.0 package with relax (https://code.google.com/p/numdifftools/) for numerically testing implementations of gradients, Hessians, and Jacobians.
Implementation of the internal structural object collapse_ensemble() method to allow for all but one model to be deleted.
Massive speed up of the internal structural object by pre-processing the atom ID string into a special atom selection object. This speeds up the interatom.define, structure.delete, structure.rotate, structure.translate and many other user functions which loop over structural data.
Many orders of magnitude speed up of the structure.add_model user function.
Implementation of the structure.mean user function to calculate the mean structure from the atomic coordinates of all loaded models.
Implementation of the structure.align user function for aligning and superimposing different but related structures. This is similar to the structure.superimpose user function but allows for missing atomic information or small sequence changes. Only atoms with the same residue name and number and atom name are used in the superimposition.
Expanded the structure.com user function to accept the atom_id argument to allow the centre of mass of a subset of atoms to be determined.
Improvements for the running of the relax test suite.

Changes

Bugfixes

Links

For reference, the following links are also part of the announcement for this release:

Announcements

If you would like to receive announcements about new relax versions, please subscribe to the relax announcement mailing list. This list only receives ~10 emails per year. It is archived at the SourceForge archives and in The Mail Archive.

relax 3.3.1