Author: bugman Date: Wed Feb 4 09:20:21 2015 New Revision: 27498 URL: http://svn.gna.org/viewcvs/relax?rev=27498&view=rev Log: Merged revisions 27426-27438 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r27426 | bugman | 2015-01-31 13:13:38 +0100 (Sat, 31 Jan 2015) | 8 lines Shifted the residue skipping data structure construction into the relax library. The code was originally in pipe_control.structure.main.assemble_structural_coordinates() but has been shifted into the new lib.sequence_alignment.msa.msa_residue_skipping() function. This will also for greater code reuse. The lib.sequence_alignment.msa module is also a better location for such functionality. ........ r27427 | bugman | 2015-01-31 15:07:35 +0100 (Sat, 31 Jan 2015) | 6 lines Renamed the Structure.test_sequence_alignment_molecules system test. The new name is Structure.test_sequence_alignment_central_star_nw70_blosum62, to better reflect what the test is doing. ........ r27428 | bugman | 2015-01-31 15:15:17 +0100 (Sat, 31 Jan 2015) | 5 lines Modified the Structure.test_sequence_alignment_central_star_nw70_blosum62 system test. Some residues are now deleted so that the sequences are not identical. ........ r27429 | bugman | 2015-01-31 15:17:09 +0100 (Sat, 31 Jan 2015) | 7 lines Created the Structure.test_sequence_alignment_residue_number system test. This will be used to test the structure.sequence_alignment user function together with the 'residue number' MSA algorithm. This is simply a copy of the Structure.test_sequence_alignment_central_star_nw70_blosum62 system test with a few small changes. ........ r27430 | bugman | 2015-01-31 17:26:57 +0100 (Sat, 31 Jan 2015) | 3 lines Corrections and simplifications for the Structure.test_sequence_alignment_residue_number system test. ........ r27431 | bugman | 2015-01-31 17:33:38 +0100 (Sat, 31 Jan 2015) | 5 lines Modified the structure.sequence_alignment user function arguments. The pairwise_algorithm and matrix arguments can no be None, and they default to None. ........ r27432 | bugman | 2015-01-31 17:54:04 +0100 (Sat, 31 Jan 2015) | 6 lines Updated the Structure.test_align_CaM_BLOSUM62 system test script. The MSA algorithm and pairwise alignment algorithms are now specified in the structure.sequence_alignment user function calls. ........ r27433 | bugman | 2015-01-31 17:56:51 +0100 (Sat, 31 Jan 2015) | 7 lines Creation of the lib.sequence_alignment.msa.msa_general() function. This consists of code from the structure.sequence_alignment user function backend function pipe_control.structure.main.sequence_alignment() for selecting between the different sequence alignment methods. ........ r27434 | bugman | 2015-01-31 17:59:44 +0100 (Sat, 31 Jan 2015) | 6 lines The structure.sequence_alignment user function now sets some arguments to None before storage. This is for all arguments not used in the sequence alignment. For example the residue number based alignment does not use the gap penalties, pairwise alignment algorithm or the substitution matrices. ........ r27435 | bugman | 2015-02-02 09:11:41 +0100 (Mon, 02 Feb 2015) | 7 lines Fix for the lib.sequence_alignment.msa.msa_residue_skipping() function. The sequences argument for passing in the one letter codes has been removed. The per molecule loop should be over the alignment strings rather than one letter codes, otherwise the loop will be too short. ........ r27436 | bugman | 2015-02-02 09:20:06 +0100 (Mon, 02 Feb 2015) | 9 lines Fix for the internal structural object atomic coordinate assembly function. This is the pipe_control.structure.main.assemble_structural_coordinates() function. The case of no sequence alignment being required as only models are being handled is now functional. The strings and gaps data structures passed into the lib.sequence_alignment.msa.msa_residue_skipping() function for generating the residue skipping data structure are now set to the one letter codes and an empty structure of zeros respectively. ........ r27437 | bugman | 2015-02-02 16:44:46 +0100 (Mon, 02 Feb 2015) | 6 lines Test data directory renaming. The test_suite/shared_data/diffusion_tensor/spheroid directory has been renamed to spheroid_prolate. This is in preparation for creating oblate spheroid diffusion relaxation data. ........ r27438 | bugman | 2015-02-02 16:46:06 +0100 (Mon, 02 Feb 2015) | 5 lines Creation of oblate spheroid diffusion relaxation data. This will be used in the Structure.test_create_diff_tensor_pdb_oblate system test. ........ Added: branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/spheroid_oblate/ - copied from r27438, trunk/test_suite/shared_data/diffusion_tensor/spheroid_oblate/ branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/spheroid_prolate/ - copied from r27438, trunk/test_suite/shared_data/diffusion_tensor/spheroid_prolate/ Removed: branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/spheroid/ Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/lib/sequence_alignment/msa.py branches/frame_order_cleanup/pipe_control/structure/main.py branches/frame_order_cleanup/test_suite/system_tests/scripts/n_state_model/structure_align.py branches/frame_order_cleanup/test_suite/system_tests/structure.py branches/frame_order_cleanup/user_functions/structure.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/frame_order_cleanup/lib/sequence_alignment/msa.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/sequence_alignment/msa.py?rev=27498&r1=27497&r2=27498&view=diff Modified: branches/frame_order_cleanup/pipe_control/structure/main.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/structure/main.py?rev=27498&r1=27497&r2=27498&view=diff Modified: branches/frame_order_cleanup/test_suite/system_tests/scripts/n_state_model/structure_align.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/scripts/n_state_model/structure_align.py?rev=27498&r1=27497&r2=27498&view=diff Modified: branches/frame_order_cleanup/test_suite/system_tests/structure.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/structure.py?rev=27498&r1=27497&r2=27498&view=diff Modified: branches/frame_order_cleanup/user_functions/structure.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/user_functions/structure.py?rev=27498&r1=27497&r2=27498&view=diff