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Relax 2.1.2

30 bytes added, 20:01, 13 September 2014
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* The relax_fit specific analysis module now supports both Python 2 and 3.
* The relaxation curve-fitting C module now supports compilation on both Python 2 and 3.
* Created the simple Sequence.test_sequence_copy() system test to catch bug #20213 ([https://gna.org/bugs/?20213)bug #20213].
* The Mf.test_bug_20213_asn_sidechain() system test now uses a temporary directory for output.
* Added the Mf.test_bug_20213_asn_sidechain() system test to catch [https://gna.org/bugs/?20213 bug #20213]. The data and script comes from the files 'sh3-47.2.zip' and 'run.py' attached to the bug report https://gna.org/bugs/?20213. The PDB now only contains Asp47, the optimisation parameters have been made almost insignificant, and all models but 'tm0' have been removed from the analysis.
* The Python 3 dictionary values() method no longer returns a list, so a list() call is needed.
* Python 3 bug fix for the geometric structure module - another integer division to float problem.
* Fix for the N_state_model.test_monte_carlo_sims due to the changed sphere.pdb test suite file.
* Relaxation data is no longer loaded by relax_data.read if the values and errors are both None.
* Modified the Mf.test_dauvergne_protocol system test to catch bug #20197 ([https://gna.org/bugs/?20197)bug #20197]. The sphere test data NE1 and HE1 data is now being used in this system test, triggering the bug.* Small change to the sphere model model-free test suite data. The trptophan indole data is now merged into the last residue (a glycine) to catch bug #20197 ([https://gna.org/bugs/?20197)bug #20197].
* The overfit_deselect() printouts for all specific analyses are now regularised and match the model-free printouts.
* All overfit_deselect() methods now accept and use the verbose argument.
* More improvements to the model-free over-fitting deselection printouts.
* Improved the model-free overfitting deselection printouts prior to optimisation. Only a single message per spin is now given when the spin is deselected, minimising the amount of output.
* Added a tryptophan NE1 data set to the sphere model-free model test data. This is in preparation to catch bug #20197 ([https://gna.org/bugs/?20197)bug #20197]. The scripts have also been updated for the newer relax designs.
* Added the data_check Boolean argument to all of the specific analysis overfit_deselect() methods. This allows the unit tests to pass.
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* Python 2.4 and lower fix for the pipe_loop() generator method. In these Python versions, a 'try' block with a 'finally' statement cannot contain 'yield' statements. This work around should be compatible with all Python versions.
* Python 2.4 fixes - the ctypes module does not exist in Python versions 2.4 and lower. This is only used for some non-essential functionality on MS Windows, so now it is deactivated if not present.
* Fix for bug #20213 ([https://gna.org/bugs/?20213)bug #20213]. The problem was that the generic_fns.sequence.generate() function was searching for a spin based on its spin ID generated from the spin name and not spin number. Hence two spins with the same name but different numbers were treated as the same spin, and only data from one was being generated via the copy() function.
* Bug fix for wxPython 2.9.4.0 - the unsetting of the alpha mask for all bitmap images should now work. The wx.Bitmap.SetMaskColour(None) call does not work, so instead a wx.Colour() instance is passed in instead.
* Fix for bug #20210 ([https://gna.org/bugs/?20210) bug #20210] - relax now runs again without having wxPython installed.
* Bug fix for the BMRB system test initialisation for when the bmrblib module is missing. The base __init__() method needs to be initialised first.
* Fix for bug #20201 ([https://gna.org/bugs/?20201)bug #20201]. The bruker.read user function can now handle the situation where multiple spins per residue are already loaded prior to the user function call. The isotope value from the DC file is now translated to the element name and this is used as part of the spin ID string.* Fix for bug #20197 ([https://gna.org/bugs/?20197) bug #20197 - the PyMOL and Molmol macro failure]. The macro creation now only operates on spins called 'N' and assumes these are the backbone nitrogens. The sidechain tryptophan indole NH data will need to be detected and added later.* Fix for bug #20198 ([https://gna.org/bugs/?20198) bug #20198 - the relaxation data back-calculation error]. The problem was that the call to the model-free overfit_deselect() method was deselecting any spins lacking relaxation data. This should not happen, as no spins need to have relaxation data for this calculation.
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