Trusted, Bureaucrats
4,228
edits
Changes
Added wiki links.
This is a major feature release which includes a huge number of changes, as can be seen below. The most important change is a massive speed up of all relaxation dispersion models - see the table below for a comparison to relax 3.2.3. Other important features include the implementation of a zooming grid search algorithm to be used in all analysis types, improved plotting of 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 expansion of the periodic table information in the relax library for better 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 and Hessians have been added to the exponential curve-fitting C module allowing more advanced optimisation in the relaxation curve-fitting and dispersion analyses. An important change, which is the main reason for starting the relax 3.3.x line is the renaming of the calculate, grid_search and minimise user functions to minimise.calculate, minimise.grid_search and minimise.execute respectively. This change breaks compatibility with old relax scripts.
Important bugfixes in this release include that relax can run on MS Windows systems again, numerous Python 3 fixes, the ability to load Bruker DC files when the file format has corrupted whitespace, the GUI "close all analyses" feature works and no longer raises an error, 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 simulations 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 new features and the bug fixes, please see below. Or see the relax wiki links http://wiki.nmr-relax.com/Relax_3.3.0, http://wiki.nmr-relax.com/Relax_3.3.0#Features and http://wiki.nmr-relax.com/Relax_3.3.0#Bugfixes.
To demonstrating 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: