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Changes
m
→Features: Improved linking.
* Addition of the vector_angle() relax library function for calculating the signed or directional angle between two vectors.
* Huge speed up of the [http://www.nmr-relax.com/manual/interatom_define.html interatom.define user function].
* For improved feedback, a busy cursor is shown in the GUI when executing user functions.
* The steady-state NOE auto-analysis now produces a 2D Grace plot of the reference and saturated spectra peak intensity values.
* Parametric reduction of the rotor frame order model, eliminating one redundant parameter hence simplifying optimisation.
* Large improvement for the lib.software.grace module. The '*_err' and '*_bc' parameter names for the parameter error and back-calculated parameters respectively are now supported, allowing these values to be easily plotted.
* Expansion of the [http://www.nmr-relax.com/manual/value_set.html value.set user function ] to handle parameters which consist of lists of values. The index argument has been added to allow the index of the list to be specified, and this is then propagated into the specific analysis API.
* Improvements for the parameter definitions in all analysis types. This allows for better output in 2D plots and text files.
* Implemented linear constraints for the frame order analysis. This uses the log-barrier constraint algorithm in the minfx library [https://gna.org/projects/minfx/ minfx library] to provide constraints without requiring gradients.
* Improved and expanded the relax command line options for debugging.
* Full independence of the relax library so that it can be used outside of relax.
* The addition of a relaxation dispersion user function for setting the R20 values to the minimum R2eff value.
* Expanded capabilities for the [http://www.nmr-relax.com/manual/relax_disp_sherekhan_input.html relax_disp.sherekhan_input user function].* Implementation of the "[[B14" ]] and "[[B14 full" ]] relaxation dispersion CPMG models for 2-site exchange for all time scales (from the new Baldwin 2014 paper at http://dx.doi.org/10.1016/j.jmr.2014.02.023).* Large improvements to the relax HTML manual at [http://www.nmr-relax.com/manual/index.html relax HTML manual] including fixes for URLs, bibliography entries, links, and tables.* Support for multiple point creation for the [http://www.nmr-relax.com/manual/dx_map.html OpenDX chi-squared space mapping user function].* Automatic determination of reasonable initial contour levels for the [http://www.nmr-relax.com/manual/dx_map.html OpenDX mapping user function].* Addition of a [http://www.nmr-relax.com/manual/N_state_model_or_ensemble_analysis.html new chapter to the manual for the N-state model or ensemble analysis].* Creation of the new [http://www.nmr-relax.com/manual/pymol_frame_order.html pymol.frame_order user function ] for visualising results.
* Expansion of the Grace 2D data plotting capabilities.
== Changes ==