Changes

Jump to navigation Jump to search

Relax 2.1.1

245 bytes added, 20:22, 13 September 2014
Formatting of all symbols/parameters.
<section begin=features/>
* Creation of extensive tutorials for both the script and GUI modes for the NOE, R1 R<sub>1</sub> and R2R<sub>2</sub>, model-free chapters with screenshots in of the GUI in operation.* Restored support for multiple spin types in the NOE, R1 R<sub>1</sub> and R2 R<sub>2</sub> analyses allowing, for example, tryptophan sidechain indole NE1 data to be analysed.
* The activation and expansion of the [http://www.nmr-relax.com/manual/Consistency_testing.html consistency testing chapter] to the user manual.
* The completion of the [http://www.nmr-relax.com/manual/Reduced_spectral_density_mapping.html reduced spectral density mapping chapter] of the user manual.
<section begin=changes/>
* Modified the model-free optimisation final printout to be more multi-processor friendly. The message saying that the optimised chi2 &chi;<sup>2</sup> is an improvement or not now includes the spin ID string if present. This is more informative for the multi-processor mpi4py printouts.
* Added the use of the program 'nice' to the model-free GUI tutorial in the user manual.
* Removed the out of date and useless README file for the HTML version of the user manual.
* Re-added Dominique Marion's solvent suppression to the NMRPipe script in the curve-fitting chapter.
* A few small edits of the relaxation curve-fitting chapter. This is to reinforce the exact time of the relaxation time period.
* Added some text to explain why test only J(0) is discussed whereas the script also calculated F_R2 F<sub>R<sub>2</sub></sub> and F_etaF<sub>&eta;</sub>. This was suggested by [https://gna.org/users/bugman Edward d'Auvergne] in a post at:https://mail.gna.org/public/relax-devel/2012-09/msg00044.html.
* Big clean up of the Bibtex bibliography file for the relax user manual.
* Small edits of the consistency testing figure caption in the relax user manual.
* Added text to detail the usage of the consistency testing script. This text was modified from the corresponding text for jw_mapping. This follows a discussion started by [https://gna.org/users/bugman Edward d'Auvergne] at https://mail.gna.org/public/relax-devel/2012-09/msg00019.html.
* Added some text and a reference to the consistency testing chapter. This follows a discussion started by [https://gna.org/users/bugman Edward d'Auvergne] at https://mail.gna.org/public/relax-devel/2012-09/msg00019.html.
* Editing of the nmrPipe script in the Rx R<sub>x</sub> curve-fitting chapter of the manual.
* Some editing of the NOE chapter of the relax user manual.
* The old R1 R<sub>1</sub> and R2 R<sub>2</sub> analysis screenshots have been shifted to the intro chapter.
* Editing of the relax data model chapter of the user manual.
* Large expansion and lots of editing of the relaxation curve-fitting chapter of the user manual. The GUI section has been added which includes step-by-step instructions on how to use relax,illustrated with screenshots at each step. There has been general editing of the whole of the chapter as well.
* Added a tonne of GUI screenshots of an R1 R<sub>1</sub> analysis. These will be used in the relaxation curve-fitting chapter of the user manual.
* Added some Grace plots from an NOE analysis for use in the user manual.
* Small edits of the relax data model chapter of the user manual.
* Large edits of the consistency testing chapter of the user manual.
* Activated the consistency testing chapter of the user manual.
* Added a LaTeX label to the J(w&omega;) mapping chapter.
* Added the other consistency testing references to the citation chapter of the manual.
* Added the Fushman et al., 1998 reference.
* Fix for the Farrow et al., 1995 DOI number.
* Changed the order of the Rx R<sub>x</sub> curve-fitting and NOE chapters in the relax manual. This is because the NOE chapter references passages from the Rx R<sub>x</sub> curve-fitting chapter, so it's more logical to have the Rx R<sub>x</sub> curve-fitting chapter first.
* Clean up of a paragraph of the data model chapter of the user manual.
* Improved the consistency in the user manual by using the new LaTeX commands. These changes are throughout the manual and affect all the text of user functions, menu items, prompt examples, GUI elements, files, directories, etc.
* Added a step-by-step tutorial for the GUI NOE auto-analysis to the user manual. This includes 22 screenshots of all the steps.
* Added a section label.
* Added some Sparky info to the Rx R<sub>x</sub> curve-fitting chapter of the user manual.
* Allowed the raggedbottom LaTeX setting as this is better for the screenshot layout in the user manual.
* Added the nth package for the user manual LaTeX compilation.
* The NOE chapter now points to the recommendations in the Rx R<sub>x</sub> fitting chapter.* Added a new section called 'From spectra to peak intensities' to the Rx R<sub>x</sub> fitting chapter of the manual. This adds a number of recommendations for high quality relaxation rates.
* Added the Viles et al., 2001 reference.
* Small description edit for the [http://www.nmr-relax.com/manual/relax_data.temp_control user function].
* Added a LaTeX label to the NOE chapter of the user manual.
* Added a paragraph to the model-free chapter of the user manual explaining the J(w&omega;) equation forms.
* Added a label to the data model chapter of the user manual.
* Created an initial rough version of the RSDM chapter of the user manual.
* Fix for the incomplete [http://www.nmr-relax.com/manual/relax_data.temp_control user function] description.
* Spell fix for the [http://www.nmr-relax.com/manual/relax_data.temp_calibration user function] description.
* Fixes for the referencing in the J(w&omega;) mapping chapter of the user manual.* Fixed some citations in the newly introduced model-free J(w&omega;) paragraph.
* Fixed a bunch of links in the development chapter of the user manual.
* Small fix for the sample script in the relaxation curve-fitting chapter of the relax manual.
* Small fix for the sample script in the NOE chapter of the relax manual.
* Bug fix for the RDC Q factor calculations for when the dipolar constants are not all the same. Now instead of a RelaxError, a warning is given and the Q factor normalised by 2Da^2D<sub>a</sub><sup>2</sup>(4 + 3R)/5 is skipped. This allows long range and mixed nuclear pairs to be supported.
* Import additions to fix the epydoc import of the 'sconstruct' script for the API documentation.
* Epydoc docstring fixes for the API documentation.
Trusted, Bureaucrats
4,228

edits

Navigation menu