Changes

= Description =

This is a minor feature and bugfix release which has improvements for the handling of structural data involving multiple molecules or models and improved support in the NOE analysis for replicated spectra. Included are fixes for the failure of the [http://www.nmr-relax.com/manual/structure_create_diff_tensor_pdb.html structure.create_diff_tensor_pdb user function] for non-spherical diffusion tensors when no Monte Carlo simulations are present and for the failure of the [http://www.nmr-relax.com/manual/rdc_write.html rdc.write user function] for back calculated RDC data. Full details are given 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 3.1.4 <br/>

(31 January 2014, from /trunk) <br/>

http://svn.gna.org/svn/relax/tags/3.1.4

== Features ==

* The [http://www.nmr-relax.com/manual/structure_write_pdb.html structure.write_pdb user function] now supports multiple molecules being present.

* Large speed optimisations for the internal structural object when multiple models are present.

* Improved support for replicated spectra in the NOE analysis.

== Changes ==

* Created the Frame_order.test_generate_rotor2_distribution system test. This is to test the Frame Order distribution generating base script, used for creating the synthetic Frame Order test data, and to demonstrate a failure in handling back-calculated RDC data. To implement this, the test_suite/shared_data/frame_order/cam/ path has been converted into a Python package (with the addition of the __init__.py files). The base data generation script test_suite/shared_data/frame_order/cam/generate_base.py has also been modified to use the absolute path for the data files and its run() method now accepts the save_path argument to allow the files to be saved into a temporary directory.

* Fixes for the Frame_order.test_generate_rotor2_distribution system test. The test_suite/shared_data/frame_order/cam/generate_base.py script now saves the program state files into the self.save_path directory, preventing the system test from attempting to save files into the relax test suite directories.

* Better support for replicated spectra in the NOE analysis. The saturated and reference peak intensity and error are now properly averaged. Previously averaging was not used as the number of replicates N are cancelled in the ratios used for the NOE and error calculation. However this fails when the number of replicates for the saturated spectrum does not match the number of replicates for the reference spectrum. Now any data combination is possible.

* Another fix for the NOE analysis for when replicated spectra have been collected. Variance averaging rather than error averaging is now used for the peak intensity errors. This is important if the errors for each replicated spectra are different - a case which is rarely encountered as the replicates are almost always used to determine one error for all the replicates.

== Bugfixes ==

* Fix for [https://gna.org/bugs/?21499 bug #21499, the failure of the rdc.write user function]. The [http://www.nmr-relax.com/manual/rdc_write.html rdc.write user function] fails for back-calculated RDC data. The fix was to handle the missing interatom.rdc_data_types variable.

* Fix for [https://gna.org/bugs/?21522 bug #21522, the structure.write_pdb user function creating an incorrect MASTER record] and [https://gna.org/bugs/?21520 bug #21520, the failure of the structure.write_pdb user function when creating the MASTER record due to too many ATOM and HETATM records being present]. The counts for the ATOM, HETATM, and TER records are now only for a single model, rather than being the sum for all models together.

* Fix for [https://gna.org/bugs/?21561 bug #21561, the structure.create_diff_tensor_pdb user function failure with no simulations]. This was reported by [https://gna.org/users/mab Martin Ballaschk]. The problem was that the simulation axes of the tensor PDB file were not being initialised correctly when no Monte Carlo simulations had been run.

* Fix for [https://gna.org/bugs/?21562 bug #21562, the failure of the NOE analysis when spectra are replicated]. This bug was reported by [https://gna.org/users/dhanas Dhanas Muthu]. The problem was that the NOE overfit_deselect() method was deselecting all spins which do not have exactly 2 intensity values. This is incompatible with replicated spectra as the number will be greater than two. The check has been modified to deselect spins only when the number of intensity values are zero or one.

= Announcements =

= Links =

For reference, the following links are also part of the announcement for this release:

* [http://wiki.nmr-relax.com/Relax_3.1.4 Official release notes]

* [https://mail.gna.org/public/relax-announce/2014-02/msg00000.html Local archives]

* [http://marc.info/?l=relax-announce&m=139137990001874&w=2 MARC]

= See also =

[[Category:Release_Notes]]