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{{infobox relax release| version = 3.1.4| prev = 3.1.3| next = 3.1.5| keywords = Structural data| type = Minor feature and bugfix| date = 31 January 2014| 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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* The behaviour of the [http://www.nmr-relax.com/manual/rdc_write.html rdc.write user function] has been changed to output spin ID strings in single quotes. This is to avoid problems with the '#' molecule identifier and the '#' comment character.
* Fix for the [http://www.nmr-relax.com/manual/diffusion_tensor_init.html diffusion_tensor.init user function] reference in the intro chapter of the manual. This was using a very old and now non-functional syntax.
* Created the Diffusion_tensor.test_bug_21561_tensor_pdb_failure system test. This is to catch [https://gna.org/bugs/?21561 bug #21561, failure of the structure.create_diff_tensor_pdb user function for non-spherical diffusion tensors when no Monte Carlo simulations are present], as reported by [https://{{gna link|url=gna.org/users/mab |text=Martin Ballaschk]}}.* Added the truncated data for creating a system test to catch [https://gna.org/bugs/?21562 bug #21562, the failure of the NOE analysis when spectra are replicated]. This bug was reported by [https://{{gna link|url=gna.org/users/dhanas |text=Dhanas Muthu]}}. This consists of the Sparky peak lists attached to the bug report and the modified 2AT7 PDB file. The data has been truncated to only include residues :12, :13, and :14.
* Shifted the NOE system test script into the new 'noe' directory.
* Created the Noe.test_bug_21562_noe_replicate_fail system test. This is to catch [https://gna.org/bugs/?21562 bug #21562, the failure of the NOE analysis when spectra are replicated], reported by [https://{{gna link|url=gna.org/users/dhanas |text=Dhanas Muthu]}}. This uses the truncated data taken from the files attached to the bug report. The NOE output file is checked to see if the contents are correct.
* Better support for replicated spectra in the [[:Category:Steady-state_NOE_analysis|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 [[:Category:Steady-state_NOE_analysis|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.
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=== Bugfixes ===
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* 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 link|url=gna.org/users/mab |text=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 link|url=gna.org/users/dhanas |text=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.
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== Links ==
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* [http://wiki.nmr-relax.com/Relax_3.1.4 Official release notes on the relax wiki].
* [https://{{gna link|url=gna.org/forum/forum.php?forum_id=2433 |text=Gna! news item]}}.
* [http://article.gmane.org/gmane.science.nmr.relax.announce/50 Gmane mailing list archive].
* [http://www.mail-archive.com/relax-announce%40gna.org/msg00044.html The Mail Archive].
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== Announcements ==
{{:relax release announcements}}
== See also ==
* [http://www.nmr-relax.com/api/3.01/ The relax 3.0 1 API documentation]
{{:relax release see also}}
[[Category:Steady-state_NOE_analysis]]