Changes

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Finally, it's arrived! The new and improved relax is finally ready for release. It's taken 2 years to get here, 4400 individual changes, and a complete rewrite of almost every last line of code - all in all an impressive team effort. Although the jump from [[relax 1.3.0|1.3.0]] to [[relax 1.3.1|1.3.1]] appears small, the changes are so expansive that hardly any code is preserved between these versions. In addition, the release includes all changes which occurred between relax versions [[relax 1.2.10|1.2.10]] and [[relax 1.2.14|1.2.14]]. For this shiny new version, we have had complete redesign of relax. This started all the way back in October of 2006 with the post https://mail.gna.org/public/relax-devel/2006-10/msg00053.html. This overhaul involves the new molecule-residue-spin data structure and the elimination of the 'run' concept replacing it with the data pipe paradigm.

For for identifying and selecting spins, the spin identification string concept has been introduced. The string is composed of three components: the molecule id token beginning with the '#' character, the residue id token beginning with the ':' character, and the atom or spin system id token beginning with the '@' character. Each token can be composed of multiple elements separated by the ',' character and each individual element can either be a number, name, or range of numbers separated by the '-' character. Hence the full id string specification is "#<mol_name> :<res_id>[, <res_id>[, <res_id>, ...]] @<atom_id>[, <atom_id>[, <atom_id>, ...]],". Basic usage of the Boolean operators and ('&') and or ('|') is also supported.

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).

http://svn.gna.org/svn/relax/tags/1.3.1

* Complete redesign of relax (https://mail.gna.org/public/relax-devel/2006-10/msg00053.html).

* Extension of the Grace plotting abilities to include series data such as relaxation exponential curves.

* All spins can be looped over simply by using the spin_loop() generator function.

* Molecules, residues, and spins are now selected by the new syntax of the spin identification string.

* Setting the type of nucleus is now done with the [http://www.nmr-relax.com/manual/value_set.html value.set user function] on a spin-by-spin basis. This is important for RNA, small molecules and protein analyses with Ca and N data.

* A new analysis type, the N-state model for interpreting domain motions using RDC and PCS data, is now supported.

* All analysis types, present and future, are automatically supported through the reading and writing of the XML results file.

* The XML results file stores floats at full 64 bit precision in an XML attribute using the IEEE-754 byte array.

* The RelaxError and RelaxWarning systems have been redesigned. The objects are no longer placed into __builtin__ but must now be imported.

* The unit and system test frameworks have been expanded to 1046 and 55 tests respectively covering most aspects of relax usage.

* User scripts can now be used directly as system tests.

* All threading code has been eliminated in preparation for replacement by the multi_processor code.

* Scientific python is no longer an essential dependency.

* The 'unselect' user function class has been renamed to 'deselect'.

* Big updates to the relax manual.

* PDB files can be specified without the '.pdb' ending.

* The unit test and system test frameworks are now functional.

* The default parameter values for relaxation curve fitting were incorrectly set.

* Security: Replaced the insecure os.tempnam() with tempfile.mktemp().

* MS Windows with Python 2.5 is now supported.

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