Author: bugman Date: Tue Nov 23 11:33:07 2010 New Revision: 11697 URL: http://svn.gna.org/viewcvs/relax?rev=11697&view=rev Log: Merged revisions 11552,11565,11567,11571-11572,11574,11587-11588,11591,11594,11597,11607,11609,11618,11627-11628,11631,11661,11663-11685,11688 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3 ........ r11552 | bugman | 2010-09-14 16:34:11 +0200 (Tue, 14 Sep 2010) | 3 lines Created a directory for relax graphics. The first files here are the relax logo and icons. ........ r11565 | bugman | 2010-09-15 19:36:15 +0200 (Wed, 15 Sep 2010) | 3 lines The Ref.cite_html() method can now handle missing data. ........ r11567 | bugman | 2010-09-15 19:43:22 +0200 (Wed, 15 Sep 2010) | 3 lines Ref.cite_html() no longer adds the DOI web address in front of normal web links! ........ r11571 | bugman | 2010-09-16 09:59:26 +0200 (Thu, 16 Sep 2010) | 3 lines Initialised the reference for the relax GUI paper. ........ r11572 | bugman | 2010-09-16 10:00:23 +0200 (Thu, 16 Sep 2010) | 3 lines Fix for the Bieri et al. ref. ........ r11574 | bugman | 2010-09-16 10:06:47 +0200 (Thu, 16 Sep 2010) | 3 lines Citations now include the status if not 'published'. ........ r11587 | bugman | 2010-09-16 18:20:20 +0200 (Thu, 16 Sep 2010) | 3 lines Renamed the results_folder arg to results_dir in the NOE auto-analysis, and rearranged the args. ........ r11588 | bugman | 2010-09-16 18:22:30 +0200 (Thu, 16 Sep 2010) | 5 lines Added a system test for the dauvergne_protocol auto-analysis code. The test is not yet functional. ........ r11591 | bugman | 2010-09-16 19:17:33 +0200 (Thu, 16 Sep 2010) | 6 lines Modified the specific code API to remove a number of references to spin_id. Some analysis types do not work on spins, so the spin_id args are being replaced by data_id to identify the data requested. For most methods, this will be the spin_id. ........ r11594 | bugman | 2010-09-17 10:06:20 +0200 (Fri, 17 Sep 2010) | 3 lines Shifted the debug and pedantic flags into the __main__ namespace for better access from other modules. ........ r11597 | bugman | 2010-09-17 10:30:22 +0200 (Fri, 17 Sep 2010) | 3 lines Some fixes for the NOE auto-analysis. ........ r11607 | bugman | 2010-09-17 15:57:10 +0200 (Fri, 17 Sep 2010) | 3 lines Fix for the NOE auto-analysis - the spins are now named to the value of the 'heteronuc' arg. ........ r11609 | bugman | 2010-09-17 18:02:20 +0200 (Fri, 17 Sep 2010) | 5 lines Shifted the NOE specific analysis code into its own package. This is in preparation for splitting up the module and adding new modules. ........ r11618 | bugman | 2010-09-29 15:26:50 +0200 (Wed, 29 Sep 2010) | 3 lines Added a catch for no data in the error analysis by replicated spectra. ........ r11627 | bugman | 2010-10-06 12:46:39 +0200 (Wed, 06 Oct 2010) | 3 lines Added some checks to the dauvergne_protocol mf analysis for the required previously optimised results. ........ r11628 | bugman | 2010-10-06 12:47:20 +0200 (Wed, 06 Oct 2010) | 3 lines pipe.delete() without args will now delete all data pipes. ........ r11631 | bugman | 2010-10-06 18:52:13 +0200 (Wed, 06 Oct 2010) | 3 lines Missing import of __main__. ........ r11661 | bugman | 2010-10-25 10:10:42 +0200 (Mon, 25 Oct 2010) | 3 lines Added 6 system tests for the spheroidal diffusion tensor. ........ r11663 | bugman | 2010-11-16 18:07:43 +0100 (Tue, 16 Nov 2010) | 5 lines Fix for the relatively unused calc_tensor_diag() for oblate tensors. The eigenvalues were incorrectly ordered for oblate spheroids. ........ r11664 | bugman | 2010-11-17 15:04:52 +0100 (Wed, 17 Nov 2010) | 5 lines Fix for a failing diffusion tensor unit test. This was testing an unused element of the diffusion tensor data structure incorrectly. ........ r11665 | bugman | 2010-11-17 16:03:54 +0100 (Wed, 17 Nov 2010) | 5 lines The rotation matrix for the spheroidal diffusion tensors is now correctly generated. Again this is a fix for currently unused code (it will be used for BMRB support though). ........ r11666 | bugman | 2010-11-17 16:15:35 +0100 (Wed, 17 Nov 2010) | 5 lines Fixes for the diffusion tensor system tests. The spheroidal tensors are now correctly checked. ........ r11667 | bugman | 2010-11-17 16:15:57 +0100 (Wed, 17 Nov 2010) | 3 lines Removed some debugging code. ........ r11668 | bugman | 2010-11-17 16:45:32 +0100 (Wed, 17 Nov 2010) | 3 lines Some rotation matrix check fixes for the diffusion tensor unit tests. ........ r11669 | bugman | 2010-11-17 16:48:20 +0100 (Wed, 17 Nov 2010) | 3 lines Dpar_unit is no longer passed into calc_rotation() for spheroidal diffusion, as it is not needed. ........ r11670 | bugman | 2010-11-17 17:01:24 +0100 (Wed, 17 Nov 2010) | 5 lines Fix for the updating of the rotation and tensor MC sim objects for the spheroidal diffusion. This problem was only recently introduced. ........ r11671 | bugman | 2010-11-17 17:05:46 +0100 (Wed, 17 Nov 2010) | 3 lines Similar fix as in r11670, but for setting MC sim data. ........ r11672 | bugman | 2010-11-17 17:18:29 +0100 (Wed, 17 Nov 2010) | 3 lines Some more fixes for handling the diffusion tensor data structure 'spheroid_type' variable properly. ........ r11673 | bugman | 2010-11-17 19:14:57 +0100 (Wed, 17 Nov 2010) | 5 lines Fix for the creation of the oblate spheroid geometric object PDB file. The x and z axes need to be swapped now for the oblate tensor. ........ r11674 | bugman | 2010-11-17 19:23:43 +0100 (Wed, 17 Nov 2010) | 6 lines For some reason, the diffusion tensor PDB file for the oblate tensor now has a slight rotation. This rotation is about the unique axis of the tensor, so this gives a different PDB file, but the representation is the same. ........ r11675 | bugman | 2010-11-18 13:42:02 +0100 (Thu, 18 Nov 2010) | 3 lines Some small cosmetic changes to the spheroid diffusion tensor system tests. ........ r11676 | bugman | 2010-11-18 13:51:23 +0100 (Thu, 18 Nov 2010) | 3 lines The hardcoded variables in get_spheroid() are now keyword args. ........ r11677 | bugman | 2010-11-18 14:03:01 +0100 (Thu, 18 Nov 2010) | 3 lines Added 6 system tests for the initialisation of the prolate spheroid diffusion tensor. ........ r11678 | bugman | 2010-11-18 16:52:49 +0100 (Thu, 18 Nov 2010) | 6 lines Fix for the spheroid diffusion tensors for a recently introduced bug. The oblate and prolate check was failing as the 'spheroid_type' variable was set to None after a call to diffusion_tensor.init(). 'spheroid_type' is now automatically updated if Da is changed. ........ r11679 | bugman | 2010-11-18 17:08:23 +0100 (Thu, 18 Nov 2010) | 5 lines The tensor is first twisted before rotating to PDB frame in the spheroid diffusion tensor system tests. The twisting rotation was not being correctly performed. ........ r11680 | bugman | 2010-11-18 17:25:40 +0100 (Thu, 18 Nov 2010) | 5 lines Renamed test_init_spheroid_as_ellipsoid() to test_init_prolate_spheroid_as_ellipsoid(). The print outs of the system test have been slightly improved. ........ r11681 | bugman | 2010-11-18 17:38:09 +0100 (Thu, 18 Nov 2010) | 3 lines Alphabetical ordering of methods, and shifting of the spheroid to ellipsoid checks into a separate method. ........ r11682 | bugman | 2010-11-18 18:20:02 +0100 (Thu, 18 Nov 2010) | 3 lines Added a new system test test_init_oblate_spheroid_as_ellipsoid(). ........ r11683 | bugman | 2010-11-18 18:25:51 +0100 (Thu, 18 Nov 2010) | 5 lines Fix for the ellipsoid eigenvalue and rotation matrix reordering for when 2 eigenvalues are the same. This only affects the (Dxx, Dyy, Dzz, Dxy, Dxz, Dyz) parameter input into diffusion_tensor.init(). ........ r11684 | bugman | 2010-11-18 18:29:29 +0100 (Thu, 18 Nov 2010) | 5 lines Fix for the eigenvalue and rotation matrix sorting for (Dxx, Dyy, Dzz, Dxy, Dxz, Dyz). The eigenvalues were being converted to ints! ........ r11685 | bugman | 2010-11-18 18:53:39 +0100 (Thu, 18 Nov 2010) | 6 lines Final bug fix for the input of (Dxx, Dyy, Dzz, Dxy, Dxz, Dyz) ellipsoidal diffusion parameters. The numpy eigenvalue decomposition has been replaced by SVD as the eigenvalue decomposition could generate a proper rotation matrix when 2 eigenvalues are the same. The test suite now passes fully. ........ r11688 | bugman | 2010-11-19 14:46:34 +0100 (Fri, 19 Nov 2010) | 3 lines Improved the diffusion tensor print out. ........ Added: branches/multi_processor_merge/graphics/ - copied from r11688, 1.3/graphics/ branches/multi_processor_merge/specific_fns/noe/ - copied from r11688, 1.3/specific_fns/noe/ branches/multi_processor_merge/test_suite/shared_data/relaxation_data/13259_bug_reproducing_data/ - copied from r11688, 1.3/test_suite/shared_data/relaxation_data/13259_bug_reproducing_data/ branches/multi_processor_merge/test_suite/system_tests/scripts/model_free/full_analysis_trunc.py - copied unchanged from r11688, 1.3/test_suite/system_tests/scripts/model_free/full_analysis_trunc.py Removed: branches/multi_processor_merge/specific_fns/noe.py Modified: branches/multi_processor_merge/ (props changed) branches/multi_processor_merge/auto_analyses/dauvergne_protocol.py branches/multi_processor_merge/auto_analyses/noe.py branches/multi_processor_merge/data/data_classes.py branches/multi_processor_merge/data/diff_tensor.py branches/multi_processor_merge/generic_fns/diffusion_tensor.py branches/multi_processor_merge/generic_fns/pipes.py branches/multi_processor_merge/generic_fns/spectrum.py branches/multi_processor_merge/generic_fns/structure/geometric.py branches/multi_processor_merge/info.py branches/multi_processor_merge/prompt/interpreter.py branches/multi_processor_merge/relax branches/multi_processor_merge/relax_errors.py branches/multi_processor_merge/relax_warnings.py branches/multi_processor_merge/specific_fns/api_base.py branches/multi_processor_merge/specific_fns/api_common.py branches/multi_processor_merge/specific_fns/consistency_tests.py branches/multi_processor_merge/specific_fns/frame_order.py branches/multi_processor_merge/specific_fns/jw_mapping.py branches/multi_processor_merge/specific_fns/model_free/main.py branches/multi_processor_merge/specific_fns/relax_fit.py branches/multi_processor_merge/test_suite/shared_data/structures/diff_tensors/spheroid.pdb branches/multi_processor_merge/test_suite/system_tests/diffusion_tensor.py branches/multi_processor_merge/test_suite/system_tests/model_free.py branches/multi_processor_merge/test_suite/unit_tests/_data/test_diff_tensor.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/multi_processor_merge/auto_analyses/dauvergne_protocol.py URL: http://svn.gna.org/viewcvs/relax/branches/multi_processor_merge/auto_analyses/dauvergne_protocol.py?rev=11697&r1=11696&r2=11697&view=diff Modified: branches/multi_processor_merge/auto_analyses/noe.py URL: http://svn.gna.org/viewcvs/relax/branches/multi_processor_merge/auto_analyses/noe.py?rev=11697&r1=11696&r2=11697&view=diff Modified: branches/multi_processor_merge/data/data_classes.py URL: http://svn.gna.org/viewcvs/relax/branches/multi_processor_merge/data/data_classes.py?rev=11697&r1=11696&r2=11697&view=diff Modified: branches/multi_processor_merge/data/diff_tensor.py URL: 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branches/multi_processor_merge/specific_fns/model_free/main.py URL: http://svn.gna.org/viewcvs/relax/branches/multi_processor_merge/specific_fns/model_free/main.py?rev=11697&r1=11696&r2=11697&view=diff Removed: branches/multi_processor_merge/specific_fns/noe.py URL: http://svn.gna.org/viewcvs/relax/branches/multi_processor_merge/specific_fns/noe.py?rev=11696&view=auto Modified: branches/multi_processor_merge/specific_fns/relax_fit.py URL: http://svn.gna.org/viewcvs/relax/branches/multi_processor_merge/specific_fns/relax_fit.py?rev=11697&r1=11696&r2=11697&view=diff Modified: branches/multi_processor_merge/test_suite/shared_data/structures/diff_tensors/spheroid.pdb URL: http://svn.gna.org/viewcvs/relax/branches/multi_processor_merge/test_suite/shared_data/structures/diff_tensors/spheroid.pdb?rev=11697&r1=11696&r2=11697&view=diff Modified: branches/multi_processor_merge/test_suite/system_tests/diffusion_tensor.py URL: 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