Changes

= Description =

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.

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.

= 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 1.3.13

(10 November 2011, from /1.3)

http://svn.gna.org/svn/relax/tags/1.3.13

== Features ==

* The positive and negative cones from the frame order theory are now different PDB models.

* Monte Carlo simulations are now implemented for the frame order analysis.

* Most parts of the GUI are now deactivated when execution is in progress (via the execution lock) to prevent fatal race conditions.

* Redesigned the dauvergne_protocol, NOE and Rx auto-analyses to use a pre-prepared data pipe for data input. This allows greater support for the GUI and for analyses of RNA, DNA, and small molecules.

== Changes ==

* Changed the name of the model_num argument to model in the centre_of_mass() function.

* The generic_fns.structure.mass.centre_of_mass() function now accepts the model number argument, allowing specific models to be isolated.

* Implemented the data pipe editor window, this will be used to manipulate data pipes including how they interact with the GUI.

* Converted the menu build_menu_item() method into a function of gui.components.menu to allow it to be used more easily by other parts of the GUI.

== Bugfixes ==

* Fix for the pymol.cone_pdb user function for frame order models with no alpha average position angle. This is specifically for the isotropic cone and free rotor model, although other models might also be affected by this fix.

* Fixes for the add_molecule() structural API method.

* The dialog Close() rather than Destroy() method is being used to terminate the wizard, this is necessary for Mac OS X.

* Mac OS X bug fit - removed the Destroy() call after ShowModal() in the wizard. The Destroy() method was actually being called twice, the first time either by the _ok() or the _cancel() methods, and the second time directly after the ShowModal(). This is fatal on a Mac.

= References =

* [*d'Auvergne and Gooley, 2007] d'Auvergne, E. J. and Gooley, P. R. (2007). Set theory formulation of the model-free problem and the diffusion seeded model-free paradigm. ''Mol. BioSyst.'', '''3'''(7), 483–494. (DOI: [http://dx.doi.org/10.1039/b702202f 10.1039/b702202f).

* [*d'Auvergne and Gooley, 2008] d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. ''J. Biomol. NMR'', '''40'''(2), 121-133. (DOI: [http://dx.doi.org/10.1007/s10858-007-9213-3 10.1007/s10858-007-9213-3]).

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= See also =

[[Category:Release_Notes]]