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= Description =
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This is a major feature and bugfix release which marks the completion of the [http://www.nmr-relax.com/manual/N_state_model_or_ensemble_analysis.html N-state model analysis] implementation. The N-state model allows single structures or ensembles of static structures to be analysed and compared using residual dipolar couplings (RDCs), pseudo-contact shifts (PCSs), distance restraints via NOEs. In addition to alignment tensors, the populations or probabilities of each state can be optimised as well as the position of the paramagnetic centre when PCSs are used.
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= Download =
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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).
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= CHANGES file =
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Version 2.2.0
(27 January 2013, from /trunk)
http://svn.gna.org/svn/relax/tags/2.2.0
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== Features ==
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* Implementation of the [http://www.nmr-relax.com/manual/rdc_copy.html rdc.copy] and [pcs.copy] user functions.
* Improved printouts from the [http://www.nmr-relax.com/manual/model_selection.html model_selection], [http://www.nmr-relax.com/manual/pipe_display.html pipe.display], [http://www.nmr-relax.com/manual/rdc_read.html rdc.read] user functions.
* The probabilities and paramagnetic position can now be simultaneously optimised in the N-state model. Such a combination would have previously failed to unpack the parameters correctly.
* Constraints are now allowed for the paramagnetic position optimisation in the N-state model. This is because the gradients are implemented and functional.
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== Changes ==
<section begin=changes/>
* The relax HTML user manual footer has been modified to remove the name of the person who compiled it. This is for http://www.nmr-relax.com/manual/index.html, and now contains links for relax (http://www.nmr-relax.com), the manual (http://www.nmr-relax.com/manual) and the PDF version of the manual (http://download.gna.org/relax/manual/relax.pdf).
* Small syntax fix in the release checklist document.
* Made the chi2 value check less stringent in the N_state_model.test_metal_pos_opt system test. For some bizarre reason, the calc() call in the GUI is less precise.
* The N_state_model.test_populations system test has been made less stringent to allow MS Windows to pass.
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== Bugfixes ==
<section begin=bugfixes/>
* Scons fix for MS Windows. A bug was introduced in the previous version which causes scons to fail on MS Windows. This has to do with the ctypes.Structure object but strangely led to a AttributeError importing scipy when initialising scons.
* Another attempt at fixing the scons failure in MS Windows due to scipy and ctypes killing each other.
* Big data store clean up fix for the N-state model. The N-state model specific base_data_loop() method now skips deselected interatomic data containers and spins. This prevents a lot of junk data being created in the data pipe, for example back calculated and Monte Carlo simulation RDC and PCS data.
* Fixes for the relaxation curve-fitting specific return_data() method. Strangely it appears as if this method is never used.
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= See also =
[[Category:Release_Notes]]