relax SVN archive

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 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 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 grid_search user function when
no clustering is defined and the Monte Carlo simulations for error analysis.

Created the dispersion default_value_doc object.

This table is needed for the value.set user function.

Modified headers for scripts producing analysis for data which is full or truncated.

Progress sr #3071: https://gna.org/support/index.php?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

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@...>

Added systemtests for conversion of kex to k_AB/k_BA for models where kex and pA is present.

Progress sr #3071: https://gna.org/support/index.php?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

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@...>

Fix for passing system test on windows with python 32. Precision lowered by 2 decimals.

Progress sr #3071: https://gna.org/support/index.php?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

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@...>

Added system test for testing conversion to k_BA from kex and pA.

Progress sr #3071: https://gna.org/support/index.php?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

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@...>

Added the conversion to k_BA from kex and pA.

Progress sr #3071: https://gna.org/support/index.php?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

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@...>

Fixed bug, where kex to k_AB where not possible if the model does not contain parameter 'pA'. The conversion is now skipped.

Progress sr #3071: https://gna.org/support/index.php?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

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@...>

Created the empty specific_analyses.relax_disp.optimisation module.

This will contain functions and other objects relating to the optimisation of the dispersion models.

Creating a branch for fixing the value.write user function.

This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4594/focus=4609.