Trusted, Bureaucrats
4,228
edits
Changes
Jump to navigation
Jump to search
→Description: More editing.
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 zooming grid search algorithm to be used for use in all analysis types, improved expanded plotting of capabilities for R1rho values in the relaxation dispersion analysis, the ability to optimise the R1 parameter in all off-resonance dispersion models, proper minimisation statistics resetting by the minimisation user functions, and the a large expansion of the periodic table information for all elements in the relax library for better 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 'time' user function for printing the current date and time, the 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 relax_disp.r2eff_estimate user function has been added for fast R2eff and I0 parameter value and error estimation, and gradients gradient and Hessians Hessian functions have been added to the exponential curve-fitting [[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 minimise.calculate, minimise.grid_search and 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.
