Trusted, Bureaucrats
4,228
edits
Changes
Jump to navigation
Jump to search
User function HTML manual links.
* Elimination of all relax dependencies from the multi-processor package.
* Added support for the memory size on MS Windows to the relax info print out.
* Updated the [http://www.nmr-relax.com/manual/value_set.html value.set user function ] unknown parameter error message to list the known ones.
* For Unix and GNU/Linux systems, the relax info printout now shows the ram and swap size.
* Expansion and improvement of the information printed out by 'relax --info'.
* Eliminated all usage of sys.__stdout__ and sys.__stderr__ in the multi-processor package - this returns full control of IO streams to the parent program.
* The float arg checks now checks against all the numpy float types (float16, float32, float64, float128).
* Added [http://www.nmr-relax.com/manual/value_write.html value.write user function ] calls to the J(w) mapping system test script.* Added some [http://www.nmr-relax.com/manual/value_write.html value.write user functions function]s to the J(w) mapping sample script.
* Modified the J(w) mapping test data to include relaxation values of None to trigger [https://gna.org/bugs/?19329 bug #19329].
* Speed up for the generic_fns.relax_re.search() function.
* Removal of a number of debugging print out statements.
* Significant speed ups of the return_spin() and return_residue() functions.
* Added a print out for the [http://www.nmr-relax.com/manual/diffusion_tensor_init.html diffusion_tensor.init user function ] to inform the user of an angle unit change - this is in response to [https://gna.org/bugs/?19323 bug #19323] to make it clearer that a parameter conversion has occurred.
* Created a special specific API object called SPIN_PARAMS - this will be used to handle all operations to do with model parameters. The object Param_list has methods for parameter initialisation and handling (where all info is specified such as Grace string, units, default value, etc) and for determining if a parameter exists.
* Mass conversion to the new GLOBAL_PARAMS and SPIN_PARAMS specific API data structures. The parameters are now all lowercase, for example ['S2', 'te', 'Rex'] is now ['s2', 'te', 'rex']. The follow parameters are now converted throughout relax: 'bond_length' to 'r', 'CSA' to 'csa', 'heteronucleus' to 'heteronuc_type', 'proton' to 'proton_type'.
* Created a new algorithm for finding the pivot of motion between different structural models - this is available through the [http://www.nmr-relax.com/manual/structure_find_pivot.html structure.find_pivot user function].
* Added the validate_models() method to the structural API - this is used to check that the models are 100% consistent.
* Added the centroid argument to the [http://www.nmr-relax.com/manual/structure_superimpose.html structure.superimpose user function ] - this allows for the superimposition of structures assuming a pivoted motion.
<section end=changes/>
* Fixes for the Dasha system test for the [https://gna.org/bugs/?19332 bug #19332] fix.
* Fixes for the Dasha use functions for file creation and data extraction - this should now handle relaxation data values of None, and also set the parameter values of deselected spins using the Dasha output files.
* Big bugfix for the [http://www.nmr-relax.com/manual/value_read.html value.read user function ] - the wrong spin ID string was being used to set the parameter value so that all spins have the same value set for the parameter ([https://gna.org/bugs/?19332 bug #19332]).
* Bug fix for the consistency testing analysis for when relaxation data of None is encountered.
* The spin is now deselected if there is really less than three data points, excluding data points of None ([https://gna.org/bugs/?19329 bug #19329]).
* Bug fix for the arg_check.is_none() function - the RelaxNoneError was not imported!
* Fix for the numbering of the TER record and subsequence HETATM records in the PDB file creation. The [http://www.nmr-relax.com/manual/structure_write_pdb.html structure.write_pdb user function ] now creates the correct TER record after the ATOM records, and the HETATM records are renumbered if needed.
* Bug fix for the compilation of the user manual. The molecule user function class used the temporary variable i, which was causing the fetch_docstrings script to fail.
<section end=bugfixes/>
