Changes

Jump to navigation Jump to search

Relax 3.3.0

33 bytes added, 18:33, 7 September 2014
m
* Expanded support for R<sub>1&rho;</sub> 2D graph plotting in the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function] as the X-axis can now be the nu1 value, the effective field omega_eff, or the rotating frame title angle. And the plots are interpolation over the spin-lock offset.
* Ability to [http://www.nmr-relax.com/manual/relax_disp_r1_fit.html optimise the R<sub>1</sub> relaxation rate parameter] in the off-resonance relaxation dispersion models.
* Creation of the [http://www.nmr-relax.com/manual/relax_disp_r1_fit.html relax_disp.r1_fit user function] for activating and deactivating R1 R<sub>1</sub> fitting in the dispersion analysis.
* Better tab completion support in the prompt UI for Mac OS X users. For some Python versions, the Mac supplied libedit library is used rather than GNU readline. But this library uses a completely different language and hence tab completion was non-functional on these systems. The library difference is now detected and the correct language sent into libedit to activate tab completion.
* 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.
* Large expansion of the 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, R1 R<sub>1</sub> and R2 R<sub>2</sub> curve-fitting and relaxation dispersion analyses.
* RelaxErrors are now raised in the prompt or script UI if an old user function is called, printing out the names of the old and new user functions. This is for help in upgrading old scripts and is currently for the calc(), grid_search(), and minimise() user function calls.
Trusted, Bureaucrats
4,228

edits

Navigation menu