The sequence.attach_protons user function now lists all the newly created spins.Expanded the functionality of the rdc.copy and pcs.copy user functions, allowing for the operation on two data pipes with different spin sequences, skipping deselected spins and interatomic data containers, printing out all copied data for better feedback, and copying all alignment metadata.The monte_tup user function now raises a Relaćrror if the number of simulations is less than 3, avoiding subsequent errors.Conversion of the an user function to the new pipes/models/molecules/atom_id design and the addition of the set_mol_name and set_model_num arguments to allow the mean structure to be stored alongside the other molecules.The structure.read_pdb user function now skips water molecules, avoiding the creation of hundreds of new molecules when reading X-ray structures.Sequence data in the internal structural object can now be sorted for better structural consistency. Huge speed up for the assembly of atomic coordinates from a large number of structures.Addition of new infrastructure for future support for plotting data using Veusz.Creation of the statistics.aic and statistics.model user functions for calculating and printing out different statistics. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, ). The new relax versions can be downloaded from. Many more features and bugfixes are listed below. Bugs fixed include the incorrect pre-scanning of old scripts identifying the minimise.calculate user function as the old minimise user function, Python 3 fixes, and the failure in reading CSV files in the sequence.read user function. New features include the statistics.aic and statistics.model user functions, plotting API advancements, huge speed ups for the assembly of atomic coordinates from a large number of structures, the sorting of sequence data in the internal structural object for better structural consistency, conversion of the an user function to the new pipe/model/molecule/atom_id design, and improvements to the rdc.copy and pcs.copy user functions. This is a major feature and bugfix release.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |