Difference between revisions of "Relax 3.3.7"

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(→‎Links: Guesses of the links for relax 3.3.7.)
m (→‎Links: Fix the broken Gna! forum link by switching to {{gna link}}.)
 
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{{lowercase title}}
 
{{lowercase title}}
  
= Description =
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{{infobox relax release
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| version = 3.3.7
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| prev    = 3.3.6
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| next    = 3.3.8
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| type    = Major feature and bugfix
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| date    = 13 March 2015
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| manual  = yes
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}}
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== Description ==
  
 
<section begin=description/>
 
<section begin=description/>
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<section end=description/>
 
<section end=description/>
  
= Download =
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== Download ==
  
 
<section begin=download/>
 
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<section end=download/>
 
<section end=download/>
  
= CHANGES file =
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== CHANGES file ==
  
 
<section begin=metadata/>
 
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<section end=metadata/>
 
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== Features ==
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=== Features ===
  
 
<section begin=features/>
 
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<section end=features/>
 
<section end=features/>
  
== Changes ==
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=== Changes ===
  
 
<section begin=changes/>
 
<section begin=changes/>
* Created the [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.n_state_model.N_state_model-class.html#test_statistics N_state_model.test_statistics system test].  This system test will be used to implement the new [http://www.nmr-relax.com/api/3.3/user_functions.statistics-module.html statistics user function class] consisting of the [http://www.nmr-relax.com/manual/structure_model.html structure.model] and [http://www.nmr-relax.com/manual/structure_aic.html structure.aic] user functions for calculating and storing the [chi2, n, k] parameters and Akaike's Information Criterion statistic respectively.
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* Created the [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.n_state_model.N_state_model-class.html#test_statistics N_state_model.test_statistics system test].  This system test will be used to implement the new [http://www.nmr-relax.com/api/3.3/user_functions.statistics-module.html statistics user function class] consisting of the [http://www.nmr-relax.com/manual/statistics_model.html statistics.model] and [http://www.nmr-relax.com/manual/statistics_aic.html statistics.aic] user functions for calculating and storing the [chi2, n, k] parameters and Akaike's Information Criterion statistic respectively.
 
* Added the [http://www.nmr-relax.com/manual/structure_align.html structure.align user function] to the [http://www.nmr-relax.com/api/3.3/user_functions-module.html#uf_translation_table renaming translation table].  This is so relax identifies [http://www.nmr-relax.com/manual/structure_align.html structure.align user functions] in scripts to raise an error saying that the [http://www.nmr-relax.com/manual/structure_superimpose.html structure.superimpose user function] should be used instead.
 
* Added the [http://www.nmr-relax.com/manual/structure_align.html structure.align user function] to the [http://www.nmr-relax.com/api/3.3/user_functions-module.html#uf_translation_table renaming translation table].  This is so relax identifies [http://www.nmr-relax.com/manual/structure_align.html structure.align user functions] in scripts to raise an error saying that the [http://www.nmr-relax.com/manual/structure_superimpose.html structure.superimpose user function] should be used instead.
 
* Added the office-chart-pie set of Oxygen icons for use in the new [http://www.nmr-relax.com/api/3.3/user_functions.statistics-module.html statistics user function class].
 
* Added the office-chart-pie set of Oxygen icons for use in the new [http://www.nmr-relax.com/api/3.3/user_functions.statistics-module.html statistics user function class].
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<section end=changes/>
 
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== Bugfixes ==
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=== Bugfixes ===
  
 
<section begin=bugfixes/>
 
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= Links =
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== Links ==
  
 
<section begin=links/>
 
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* [http://wiki.nmr-relax.com/Relax_3.3.7 Official release notes on the relax wiki].
 
* [http://wiki.nmr-relax.com/Relax_3.3.7 Official release notes on the relax wiki].
* [https://gna.org/forum/forum.php?forum_id=2494 Gna! news item].
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* {{gna link|url=gna.org/forum/forum.php?forum_id=2494|text=Gna! news item}}.
 
* [http://article.gmane.org/gmane.science.nmr.relax.announce/65 Gmane mailing list archive].
 
* [http://article.gmane.org/gmane.science.nmr.relax.announce/65 Gmane mailing list archive].
 
* [http://www.mail-archive.com/relax-announce%40gna.org/msg00056.html The Mail Archive].
 
* [http://www.mail-archive.com/relax-announce%40gna.org/msg00056.html The Mail Archive].
 
* [https://mail.gna.org/public/relax-announce/2015-03/msg00000.html Local archives].
 
* [https://mail.gna.org/public/relax-announce/2015-03/msg00000.html Local archives].
* [https://marc.info/?l=relax-announce&m=142326608230936&w=2 Mailing list ARChives (MARC)].
+
* [https://marc.info/?l=relax-announce&m=142628131518604&w=2 Mailing list ARChives (MARC)].
  
 
{{:Softpedia}}
 
{{:Softpedia}}
 
<section end=links/>
 
<section end=links/>
  
= Announcements =
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== Announcements ==
  
 
{{:relax release announcements}}
 
{{:relax release announcements}}
  
  
= See also =
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== See also ==
  
 
* [http://www.nmr-relax.com/api/3.3/ The relax 3.3 API documentation]
 
* [http://www.nmr-relax.com/api/3.3/ The relax 3.3 API documentation]
 
{{:relax release see also}}
 
{{:relax release see also}}
 
[[Category:Relaxation dispersion analysis]]
 
[[Category:Relaxation dispersion analysis]]

Latest revision as of 21:13, 8 October 2020


Official relax releases
relax logo
relax version 3.3.7
Previous version Next version
← relax 3.3.6 relax 3.3.8 →

Release type Major feature and bugfix
Release date 13 March 2015

The PDF version of the relax 3.3.7 user manual The relax 3.3.7 user manual

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. Many more features and bugfixes are listed below.


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.
  • 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 (2Da2(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