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Relax 1.3.4

1,003 bytes added, 12:47, 14 October 2020
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→‎Links: Fix the broken Gna! forum link by switching to {{gna link}}.
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{{infobox relax release| version = 1.3.4| prev = 1.3.3| next = 1.3.5| keywords = Bruker ncproc parameter, hybridisation, N-state model, MOLMOL, NOE distance restraints, pseudo-atoms, structure| type = Major feature| date = 12 August 2009| manual = yes}} == Description ==
<section begin=description/>
This is a major feature release featuring innumerous changes and bugfixes. New features include support for spin containers for psueedo psuedo atoms, NOE distance restraints, improved structure handling with multiple molecules and multiple models, the N-state model with equal and fixed probabilities, handling of the Bruker ncproc parameter, return of hybridisation, return of MOLMOL macros for illustrating model-free parameters, and initial support for the new Frame Order theories.
<section end=description/>
== Download ==
<section begin=download/>
<section end=download/>
== CHANGES file ==
<section begin=metadata/>
<section end=metadata/>
=== Features ===
<section begin=features/>
<section end=features/>
=== Changes ===
<section begin=changes/>
* The [http://www.nmr-relax.com/manual/noe_error.html noe.error user function] is now called [http://www.nmr-relax.com/manual/spectrum_baseplane_rmsd.html spectrum.baseplane_rmsd].
* The new [http://www.nmr-relax.com/manual/spectrum_integration_points.html spectrum.integration_points user function] is used to specify the number of points used in a volume integration.
* The R1 R<sub>1</sub> and R2 R<sub>2</sub> relaxation time period is now specified using [http://www.nmr-relax.com/manual/relax_fit_relax_time.html relax_fit.relax_time].
* [http://www.nmr-relax.com/manual/grace_write.html grace.write] will now show a warning when an empty file is being created.
* Replicated spectra are now specified explicitly via [http://www.nmr-relax.com/manual/spectrum_replicated.html spectrum.replicated].
* The RDC and PCS data is now checked before being loaded into relax.
* The N-state model grid search now handles alignment tensor parameters.
* For better optimisation, the grid search lower bound for alignment tensor elements has changed from 0 to -1e<sup>-3</sup>.
* Improvement to the algorithm for determining attached atoms in the internal PDB reader - a 2 rather than 1 Angstrom radius sphere is now being searched.
* The [http://www.nmr-relax.com/manual/molecule_name.html molecule.name user function] can now name unnamed molecules.
<section end=changes/>
=== Bugfixes ===
<section begin=bugfixes/>
* Bug fix for the [http://www.nmr-relax.com/manual/spin_copy.html spin.copy user function], non-empty spin containers are no longer overwritten if the name and num are set to None.
* Fix for the latex_mf_table.py sample script ([https://gna.org/bugs/?13163 bug #13163]).
* Rex values in XML results file not in s<sup>-1 </sup> ([https://gna.org/bugs/?13162 bug #13162]).* Fix for the [http://www.nmr-relax.com/manual/structure_create_diff_tensor_pdb.html structure.create_diff_tensor_pdb user function] which was creating weird shaped ellipsoid diffusion tensor representations when '&alpha' ; and '&beta' ; were unequal ([https://gna.org/bugs/?13032 bug #13032]).
* Sparky assignments such as '004N-H' are now handled.
* Fixed a bad apostrophe character causing the 'full_analysis.py' script to fail.
<section end=bugfixes/>
== Links == <section begin=links/>For reference, the following links are also part of the announcement for this release:* [http://wiki.nmr-relax.com/Relax_1.3.4 Official release notes]* {{gna link|url=gna.org/forum/forum.php?forum_id=2108|text=Gna! news item}}* [http://article.gmane.org/gmane.science.nmr.relax.announce/24 Gmane]* [http://www.mail-archive.com/relax-announce%40gna.org/msg00016.html Mail archive]* [https://mail.gna.org/public/relax-announce/2009-08/msg00000.html Local archives]* [http://marc.info/?l=relax-announce&m=135070664625007&w=2 MARC]<section end=links/> == Announcements ==
{{:relax release announcements}}
== See also ==
* [http://www.nmr-relax.com/api/1.3/ The relax 1.3 API documentation]
{{:relax release see also}}
[[Category:Frame order analysis]]
[[Category:Model-free analysis]]
[[Category:N-state model analysis]]
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