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Relax 3.3.6

2,780 bytes added, 22:15, 4 February 2015
→‎Bugfixes: Updated the bugfix list, copying from the CHANGES file.
<section begin=bugfixes/>
* Bug fix for the structure.align user function. The addition of the molecule name to the displacement ID is now correctly performed.
* Fix for the new Internal_selection.count_atoms() internal structural object selection method. The method was previously returning the total number of molecules, not the total number of atoms in the selection.
* Printout fix for the backend of the structure.translate and structure.rotate user functions. Model numbers of zero were not correctly identified. This also affects the structure.align and structure.superimpose user functions which uses this backend code.
* Another fix for the Internal_selection.count_atoms() internal structural object selection method.
* Small fix for the lib.structure.internal.coordinates.assemble_coord_array() function. The termination condition for determining the residues in common between all structures was incorrect.
* The Structure.test_create_diff_tensor_pdb_oblate now uses oblate diffusion relaxation data. This fixes bug #23232 (https://gna.org/bugs/?23232), the failure of this system test on Mac OS X. The problem was that the system test was previously using relaxation data for prolate spheroidal diffusion and fitting an oblate tensor to that data. This caused the solution to be slightly different on different CPUs, operating systems, Python versions, etc. and hence the PDB file representation of the diffusion would be slightly different.
* Big bug fix for the GUI tests on MS Windows systems. On MS Windows systems, the GUI tests were unable to complete without crashing. This is because each GUI element requires one 'User object', and MS Windows has a maximum limit of 10,000 of these objects. The GUI tests were taking more than 10,000 and then Windows would say - relax, you die now. The solution is that after each GUI test, all user function windows are destroyed. The user function page is a wx.Panel object, so this requires a Destroy() call. But the window is a Uf_page instance which inherits from Wiz_page which inherits from wx.Dialog. Calling Destroy() on MS Windows and Linux works fine, but is fatal on Mac OS X systems. So the solution is to call Close() instead.
* Fix for the default grid_inc argument for the relaxation curve-fitting auto-analysis. This needs to be an integer.
* Fix for bug #23244 (https://gna.org/bugs/?23244). The relaxation curve-fitting auto-analysis now outputs text files and Grace graphs for the I0 parameter and the Iinf parameter if it exists.
* Fixes for the package checking unit tests on MS Windows for the target_functions package. The compiled relaxation curve-fitting file is called target_functions\relax_fit.pyd on MS Windows. The package checking was only taking into account *.so compiled files and not *.pyd file.
<section end=bugfixes/>
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