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→Description: Added external links to the relax manual pages for all the user functions.
This is a major feature release which includes a huge number of changes, as can be seen below. The most important change is an incredible speed up of all [[:Category:relaxation dispersion|relaxation dispersion]] models. See the table below for a comparison to the previous [[relax 3.2.3]] release. The maximum possible advantage of linear algebra operations are used to eliminate all of the slow Python looping and to obtain the ultimate algorithms for speed. As this is using [[Numpy linalg|NumPy]], conversion to [[C]] or [[FORTRAN]] will not result in any significant speed advantage. With these huge speed ups, relax should now be one of the fastest software packages for analysing relaxation dispersion phenomena.
Other important features include the implementation of a [http://www.nmr-relax.com/manual/minimise_grid_zoom.html zooming grid search ] algorithm for use in all analysis types, expanded [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html plotting capabilities for R1rho values ] in the relaxation dispersion analysis, the ability to [http://www.nmr-relax.com/manual/relax_disp_r1_fit.html optimise the R1 parameter ] in all off-resonance dispersion models, proper minimisation statistics resetting by the minimisation user functions, and a large expansion of the periodic table information for all elements in the relax library for correctly estimating molecular masses. Additional features are that there is better tab completion support in the prompt UI for Mac OS X, the addition of the '[http://www.nmr-relax.com/manual/time.html time' user function ] for printing the current date and time, the [http://www.nmr-relax.com/manual/value_copy.html value.copy user function ] accepting a force argument for overwriting values, model nesting in the dispersion auto-analysis has been extended, the spin-lock offset is now shown in the dispersion analysis in the GUI, the [http://www.nmr-relax.com/manual/relax_disp_r2eff_err_estimate.html relax_disp.r2eff_estimate user function ] has been added for fast R2eff and I0 parameter value and error estimation, and gradient and Hessian functions have been added to the exponential curve-fitting [[C|C module]] allowing for more advanced optimisation in the relaxation curve-fitting and dispersion analyses.
Note that this new 3.3 relax series breaks compatibility with old relax scripts. The important change, which is the main reason for starting the relax 3.3.x line, is the renaming of the calc, grid_search and minimise user functions to [http://www.nmr-relax.com/manual/minimise_calculate.html minimise.calculate], [http://www.nmr-relax.com/manual/minimise_grid_search.html minimise.grid_search ] and [http://www.nmr-relax.com/manual/minimise_execute.html minimise.execute ] respectively. Please update your scripts appropriately. A new relax feature is that old user function calls are detected in the prompt and script UIs and a RelaxError raised explaining what to rename the user function to.
Important bugfixes in this release include that relax can run on MS Windows systems again, numerous Python 3 fixes, the ability to [http://www.nmr-relax.com/manual/bruker_read.html load Bruker DC files ] when the file format has corrupted whitespace, the GUI "close all analyses" feature works and no longer raises an error, [http://www.nmr-relax.com/manual/structure_create_diff_tensor_pdb.html structure.create_diff_tensor_pdb user function ] now works when no structural data is present, the geometric prolate diffusion 3D PDB representation in a model-free analysis now aligns with the axis in the PDB as it was previously rotated by 90 degrees, and the [[Monte Carlo simulation]]s in the relaxation dispersion analysis for exponential curve-fitting for R2eff/R1rho parameter errors is now correct and no longer underestimating the errors by half. For more details about the [[relax 3.3.0#Features|new features]] and the [[relax 3.3.0#Bugfixes|bug fixes]], please see below. For fully formatted and easy to navigate release notes, please see http://wiki.nmr-relax.com/Relax_3.3.0.
To demonstrate the huge speeds ups in the relaxation dispersion analysis, the following table compares the speed of dispersion models in [[relax 3.2.3]] compared to the new 3.3.0 version:
