relax 4.0.1

Official relax releases
	relax version 4.0.1
← relax 4.0.0
Keywords	Principle component analysis
Release type	Major feature and bugfix
Release date	14 December 2015
	The relax 4.0.1 user manual

Description

This is a major feature and bugfix release. Features include the new structure.pca user function for performing a principle component analysis (PCA) of a set of structures, handling of replicated R2eff data points in the dispersion analysis, improvements in the handling of PDB structures, the protection against numpy >= 1.9 FutureWarnings for a number of soon to change behaviours in numpy, and addition of a deployment script for the Google Cloud Computing. Bugfixes include an error when loading relaxation data, the CSA constant equation in the manual, missing information in the relax state and results files, loading of certain state files in the GUI, running relax with no graphical display and using matplotlib, BMRB export failure when a spin container is missing data or parameters.

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 4.0.1
(14 December 2015, from /trunk)
http://svn.gna.org/svn/relax/tags/4.0.1

Features

Many improvements for the compilation of the HTML version of the relax manual (http://www.nmr-relax.com/manual/index.html).
Updated relax to eliminate all FutureWarnings from numpy >= 1.9, to future-proof relax against upcoming numpy behaviour changes.
Ability to handle replicated R2eff data points by the relax_disp.r2eff_read user function, but adding 0.001 to the frequency value for the replicated point.
A new sample script for loading a model-free results file and back-calculating relaxation data.
Improvements for the handling of PDB structural data.
Implementation of the structure.pca user function for performing principle component analyses (PCA) of an ensemble of structures.
Addition of a script for rapid deployment on the Google Cloud Computing infrastructure.

Changes

Bugfixes

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

Announcements

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