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Relax 3.1.0

38 bytes added, 17:25, 12 September 2014
Link to Gary's Gna! page.
* Modified headers for scripts producing analysis for data which is full or truncated. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Created the dispersion default_value_doc object. This table is needed for the [http://www.nmr-relax.com/manual/value_set.html value.set user function].
* Huge speed win for the relaxation dispersion analysis - optimisation now uses the multi-processor. The relaxation dispersion optimisation has been parallelised at the level of the spin clustering. It uses [https://gna.org/users/varioustoxins Gary Thompson's ] multi-processor framework. This allows the code to run on multi-core, multi-processor systems, clusters, grids, and anywhere the OpenMPI protocol is available. Because the parallelisation is at the cluster level there are some situations, whereby instead of optimisation being faster when running on multiple slaves, the optimisation will be slower. This is the case when all spins being studied in clustered into a small number of clusters. It is also likely to be slower for the [http://www.nmr-relax.com/manual/minimise.html minimise user function] when no clustering is defined, due to the overhead costs of data transfer (but for the numeric models, in this case there will be a clear win). The two situations where there will be a huge performance win is the [http://www.nmr-relax.com/manual/grid_search.html grid_search user function] when no clustering is defined and the Monte Carlo simulations for error analysis.
* Decreased the number of grid increments in the dispersion sample scripts from 21 to 11. This is a much easier optimisation problem than the other analyses in relax, so 21 increments is an overkill. It also takes far too long for some of the models due to the high number of parameters.
* Removed a tonne of unused imports from the modules of the specific_analyses.relax_disp package.
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