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Relax 2.1.0

438 bytes added, 17:10, 3 November 2015
→‎References: Switched to a labelled section transclusion for the citations.
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{{infobox relax release| version = 2.1.0| prev = 2.0.0| next = 2.1.1| keywords = Interatomic data design| type = Major feature| date = 12 July 2012| manual = yes}} == Description ==
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== Download ==
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== CHANGES file ==
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=== Features ===
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=== Changes ===
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* Created the [http://www.nmr-relax.com/manual/dipole_pair_read_dist.html dipole_pair.read_dist user function] definitions. This new user function is for simplifying the loading of many different interatomic distances into relax.
* Created a set of icons for the dipole_pair user functions.
* Shifted the [http://www.nmr-relax.com/manual/dipole_pair_define.html relax_data.dipole_pair user function] into the new dipole_pair user function class. This has also been split into two new user functions: [http://www.nmr-relax.com/manual/dipole_pair_define.html dipole_pair.define] used to set up the magnetic dipole-dipole interactions, and [http://www.nmr-relax.com/manual/dipole_pair_set_dist.html dipole_pair.set_dist] used to set up the r^<sup>-3 </sup> averaged interatomic distances.* The [http://www.nmr-relax.com/manual/relax_data_dipole_pair.html relax_data.dipole_pair ] backend now uses the direct_bond flag.
* Added CONECT records to the sphere.pdb file to allow connectivities to be more easily determined. This is for the internal reader, as the current algorithm for finding attached atoms is distance based, and as all N atoms of all residues are at [0, 0, 0], this algorithm fails.
* Implemented the are_bonded() structural API method for the internal structural object.
* The bond length setting via value.set has no been merged into relax_data.dipole_pair. This averaged length is dipole-dipole distance and does not need to be a model-free parameter.
* Added the definition for the new [http://www.nmr-relax.com/manual/dipole_pair_define.html relax_data.dipole_pair user function].
* Started to change the [http://www.nmr-relax.com/manual/structure_vectors.html structure.vectors ] backend to handle two spin IDs.
* Expanded the description of the negative gyromagnetic ratio flag for the [http://www.nmr-relax.com/manual/rdc_read.html rdc.read user function].
* Created the generic_fns.interatomic.interatomic_loop() generator function.
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=== Bugfixes ===
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== Links == <section begin=links/>For reference, the following links are also part of the announcement for this release:* [http://wiki.nmr-relax.com/Relax_2.1.0 Official release notes]* [https://gna.org/forum/forum.php?forum_id=2358 Gna! news item]* [http://article.gmane.org/gmane.science.nmr.relax.announce/6 Gmane]* [http://www.mail-archive.com/relax-announce%40gna.org/msg00029.html Mail Archive]* [https://mail.gna.org/public/relax-announce/2012-07/msg00000.html Local archives]* [http://marc.info/?l=relax-announce&m=135070664825022&w=2 MARC]<section end=links/> == Announcements ==
{{:relax release announcements}}
== References ==
<section start=references/>* [*d'Auvergne and Gooley, 2007] d'Auvergne, E. J. and Gooley, P. R. (2007). Set theory formulation of the model-free problem and the diffusion seeded model-free paradigm. ''Mol. BioSyst.'', '''3'''(7), 483–494. (DOI: [http{{#lst://dx.doi.org/10.1039/b702202f 10.1039/b702202f).Citations|dAuvergneGooley07}}* [*d'Auvergne and Gooley, 2008b] d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. ''J. Biomol. NMR'', '''40'''(2), 121-133. (DOI: [http{{#lst://dx.doi.org/10.1007/s10858-007-9213-3 10.1007/s10858-007-9213-3]).<section end=references/>Citations|dAuvergneGooley08b}}
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== See also ==
* [http://www.nmr-relax.com/api/2.1/ The relax 2.1 API documentation]
{{:relax release see also}}
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