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API documentation links.
* Created the [http://www.nmr-relax.com/manual/time.html time user function]. This is just a shortcut for printing out the output of the time.asctime() function.
* The [http://www.nmr-relax.com/manual/value_copy.html value.copy user function] now accepts the force flag to allow destination values to be overwritten.
* Expanded [http://www.nmr-relax.com/api/3.3/auto_analyses.relax_disp.Relax_disp-class.html#nesting model nesting capabilities in the relaxation dispersion auto-analysis ] to speed up the protocol.
* The spin-lock offset is now included in the spectra list GUI element for the relaxation dispersion analysis.
* Creation of the [http://www.nmr-relax.com/manual/relax_disp_r2eff_err_estimate.html relax_disp.r2eff_estimate user function] for the fast estimation of R<sub>2eff</sub>/R<sub>1ρ</sub> values and errors when full exponential curves have been collected. This experimental feature uses linearisation to estimate the R<sub>2eff</sub> and I<sub>0</sub> parameters and the covariance matrix to estimate parameter errors.
* Gradients and Hessians are implemented for the exponential curve-fitting, hence all optimisation algorithms and constraint algorithms are now available for this analysis type. Using Newton optimisation instead of Nelder-Mead Simplex can save over an order of magnitude in computation time. This is also available in the relaxation dispersion analysis.
* The minimisation statistics are now being reset for all analysis types. The [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] user functions now all reset the minimisation statistics for either the model or the Monte Carlo simulations prior to performing any optimisation. This is required for both parallelised grid searches and repetitive optimisation schemes to allow the result to overwrite an old result in all situations, as sometimes the original chi-squared value is lower and the new result hence is rejected.
* Large expansion of the [http://www.nmr-relax.com/api/3.3/lib.periodic_table-module.html periodic table information in the relax library to include all elements, the IUPAC 2011 standard atomic weights for all elements, mass numbers and atomic masses for all stable isotopes, and gyromagnetic ratios].
* Significant improvements to the structure centre of mass calculations by using the new periodic table information - all elements are now supported and exact masses are now used.
* Added a button to the spectra list GUI element for the [http://www.nmr-relax.com/manual/spectrum_error_analysis.html spectrum.error_analysis user function]. This is placed after the 'Add' and 'Delete' buttons and is used in the NOE, R<sub>1</sub> and R<sub>2</sub> curve-fitting and relaxation dispersion analyses.
