Changes

Jump to navigation Jump to search

Relax 3.3.7

2,268 bytes added, 14:45, 13 March 2015
→‎Features: Copied the feature list from the CHANGES file.
<section begin=features/>
* Creation of the statistics.aic and statistics.model user functions for calculating and printing out different statistics.
* Addition of new infrastructure for future support for plotting data using Veusz (http://home.gna.org/veusz/).
* Huge speed up for the assembly of atomic coordinates from a large number of structures.
* Sequence data in the internal structural object can now be sorted for better structural consistency.
* The structure.read_pdb user function now skips water molecules, avoiding the creation of hundreds of new molecules when reading X-ray structures.
* Conversion of the structure.mean 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 monte_carlo.setup user function now raises a RelaxError if the number of simulations is less than 3, avoiding subsequent errors.
* 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 sequence.attach_protons user function now lists all the newly created spins.
* Clarification of the RDC and PCS Q factors with the printouts and XML file variable names modified to indicate if the normalisation is via the tensor size (2Da^2(4 + 3R)/5) or via the sum of data squared to allow for clearer RDC vs. PCS comparisons.
* Expansion of the align_tensor.copy user function to allow all tensors to be copied between different data pipes.
* Huge speed up for loading results and state files with Monte Carlo simulation alignment tensors.
* Improvements for the rdc.weight and pcs.weight user functions. The spin_id argument can now be set to None to allow all spins or interatomic data containers to be set.
* Improvements for the pcs.structural_noise user function. The check for the presence of PCS data for points to skip now includes checking for PCS values of None. And the output Grace file now also includes the spin ID string as a string or comment value which can be displayed in the plot when desired.
<section end=features/>
Trusted, Bureaucrats
4,223

edits

Navigation menu