Difference between revisions of "Relax 3.3.7"

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(Metadata fix)
(→‎Features: Copied the feature list from the CHANGES file.)
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* 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/>
 
<section end=features/>
  

Revision as of 14:45, 13 March 2015


Description

This is a major feature and bugfix release. 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 structure.mean user function to the new pipe/model/molecule/atom_id design, and improvements to the rdc.copy and pcs.copy user functions. 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.


Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. 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, http://www.nmr-relax.com/manual/relax_distribution_archives.html).


CHANGES file

Version 3.3.7
(13 March 2015, from /trunk)
http://svn.gna.org/svn/relax/tags/3.3.7


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.


Changes


Bugfixes


Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:


Announcements

If you would like to receive announcements about new relax versions, please subscribe to the relax announcement mailing list. This list only receives ~10 emails per year. It is archived at the SourceForge archives and in The Mail Archive.


See also


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