Trusted, Bureaucrats
4,228
edits
Changes
Jump to navigation
Jump to search
Used HarvardReferences to add a reference for Baldwin 2014.
= Description =
This is a major feature release. It includes the addition of the new [[B14]] and [[B14 full]] [[:Category:relaxation dispersion|relaxation dispersion]] models (from [http://dx.doi.org/10.1016/j.jmr.2014.02.023 Baldwin 2014]), a complete rearrangement of the module layout of the specific analyses packages, a number of new [http://www.nmr-relax.com/manual/list_functions.html user functions], documentation improvements including the 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], and numerous of other features. This is also a major bugfix release, so all users are recommended to upgrade. This is essential if you are using the new relaxation dispersion analysis in relax as a severe bug in the error calculation has been corrected. See below for a comprehensive list of new features, the rather large number of changes, and the long list of all bugs fixed.
= Download =
* 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 paper [Baldwin 2014 paper ] at http://dx.doi.org/10.1016/j.jmr.2014.02.023).
* Large improvements to the [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].
* Fix for bug #22041, the PDB atom serial number error from the structure.write_pdb user function. This was reported at https://gna.org/bugs/?22041. The problem is that the structure.write_pdb user function preserves the atom numbering from the original structure and uses that for the atom serial number. However the atom serial number must be replaced with sequential values to produce a valid PDB file. This is fatal for any CONECT records.
* Fix for the chain-reaction failures in the test suite. This fixes bug #22055 (https://gna.org/bugs/?22055), the processor.run_queue() not cleaning up in uni_processor - chain-reaction failures in the test suite. The fix was insanely simple, just implementing what was mentioned Gary Thompson's FIXME comment in the run_queue() method of the uni-processor object. The queue execution code has been placed inside a 'try' statement and the queue cleaning up code in a 'finally' statement. This closes a painfully difficult to find bug that has been in relax since 2006, though only affecting relax developers.
= References =
* [*Baldwin 2014] A. Baldwin (2014). An exact solution for R2,eff in CPMG experiments in the case of two site chemical exchange. ''J. Magn. Reson.'', '''244''', 114-124. DOI: [http://dx.doi.org/10.1016/j.jmr.2014.02.023 10.1016/j.jmr.2014.02.023].
<HarvardReferences />
