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More links for the NOE analysis category.
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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 [[:Category:Steady-state_NOE_analysis|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.
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* 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 [[:Category:Steady-state_NOE_analysis|NOE analysis]].
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* 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.org/users/dhanas 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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