Author: bugman Date: Thu Oct 2 13:11:33 2014 New Revision: 26132 URL: http://svn.gna.org/viewcvs/relax?rev=26132&view=rev Log: Merged revisions 26096-26127 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r26096 | bugman | 2014-09-30 15:32:36 +0200 (Tue, 30 Sep 2014) | 6 lines Created the Structure.test_mean system test. This is to test the functionality of a planned new feature, the structure.mean user function. This is an analysis aid that will calculate the mean structure from all loaded models. ........ r26097 | bugman | 2014-09-30 15:50:08 +0200 (Tue, 30 Sep 2014) | 5 lines Implemented the structure.mean user function frontend. The backend is currently just a stub function. ........ r26098 | bugman | 2014-09-30 16:56:28 +0200 (Tue, 30 Sep 2014) | 5 lines Fixes and simplifications for the pipe_control.pipes.check_pipe() checking object. One of the RelaxError classes were not initialised and the docstring was incorrect. ........ r26099 | bugman | 2014-09-30 17:26:24 +0200 (Tue, 30 Sep 2014) | 6 lines Created the pipe_control.structure.main.check_structure() checking object. This will be used for providing much more detailed feedback for when structural information is missing. ........ r26100 | bugman | 2014-09-30 17:31:30 +0200 (Tue, 30 Sep 2014) | 5 lines Converted all of the pipe_control.strucuture.main functions to use the check_structure() object. This standardises and improves all of the checks. ........ r26101 | bugman | 2014-09-30 17:32:11 +0200 (Tue, 30 Sep 2014) | 3 lines Import fix for r26099. ........ r26102 | bugman | 2014-09-30 18:07:02 +0200 (Tue, 30 Sep 2014) | 3 lines Some fixes and additional checks for the Structure.test_mean system test. ........ r26103 | bugman | 2014-09-30 18:08:57 +0200 (Tue, 30 Sep 2014) | 7 lines Implemented the backend of the structure.mean user function. This primarily occurs within the internal structural object in the new mean() method. The pipe_control.structure.main.mean() function simply checks if the current data pipe is correctly set up and then calls the structural object mean() method. ........ r26104 | bugman | 2014-10-01 19:44:08 +0200 (Wed, 01 Oct 2014) | 5 lines Created the Structure.test_align system test. This will be used to test the yet to be implemented structure.align user function. This user function will be similar to the structure.superimpose user function but will be designed so that structures with different primary and atomic sequences can be superimposed. ........ r26105 | bugman | 2014-10-01 19:44:10 +0200 (Wed, 01 Oct 2014) | 4 lines Created the frontend of the structure.align user function. This is almost the same as that of the structure.superimpose user function except that the pipes argument has been added and the titles and description changed to indicate the differences. ........ r26106 | bugman | 2014-10-01 19:44:12 +0200 (Wed, 01 Oct 2014) | 4 lines Registered the new user function argument type 'int_list_of_lists' in the prompt UI. This is to allow for lists of lists of integers, as used for the model argument in the new structure.align user function. ........ r26107 | bugman | 2014-10-01 19:44:13 +0200 (Wed, 01 Oct 2014) | 4 lines Modified the lib.arg_check.is_int_list() function to accept the list_of_lists Boolean argument. This updates the function to have the same functionality as is_str_list(), allows for lists of lists of int to be checked. ........ r26108 | bugman | 2014-10-01 19:44:15 +0200 (Wed, 01 Oct 2014) | 1 line Whitespace fixes for the lib.arg_check module. ........ r26109 | bugman | 2014-10-01 19:44:16 +0200 (Wed, 01 Oct 2014) | 1 line Fix for the pipes argument for the structure.align user function in the GUI. ........ r26110 | bugman | 2014-10-01 19:44:20 +0200 (Wed, 01 Oct 2014) | 4 lines Extended the Structure.test_align system test to throughly check the structural data. This includes changing the structure.align user function call to use 'fit to first' and carefully checking the new atomic coordinates. ........ r26111 | bugman | 2014-10-01 19:44:22 +0200 (Wed, 01 Oct 2014) | 4 lines Modified the Structure.test_align system test so that translations and rotations match the algorithm. This allows the output of the structure.align user function to be checked to see if the rotation matrix and translation vector found match that used to shift the original structures. ........ r26112 | bugman | 2014-10-01 19:44:24 +0200 (Wed, 01 Oct 2014) | 4 lines Implemented the structure.align user function backend. This is similar to the structure.superimpose user function, however the coordinate data structure only contains atoms which are in common to all structures. ........ r26113 | bugman | 2014-10-01 19:44:25 +0200 (Wed, 01 Oct 2014) | 4 lines The pipe_control.structure.main functions translate() and rotate() now accept the pipe_name argument. This is used to translate and rotate structures in different data pipes, as required by the structure.align user function. ........ r26114 | bugman | 2014-10-01 19:44:27 +0200 (Wed, 01 Oct 2014) | 4 lines The pipe_control.structure.main.check_structure() checking object now accepts the pipe_name argument. This allows structural data to be checked for in different data pipes without having to switch to them. ........ r26115 | bugman | 2014-10-01 19:44:29 +0200 (Wed, 01 Oct 2014) | 1 line Small whitespace fix. ........ r26116 | bugman | 2014-10-01 19:44:30 +0200 (Wed, 01 Oct 2014) | 4 lines Modified the Structure.test_align system test to call the structure.write_pdb user function. This sets the file name to sys.stdout so that the original structure and the final aligned structures are output to STDOUT for debugging purposes. ........ r26117 | bugman | 2014-10-01 19:44:32 +0200 (Wed, 01 Oct 2014) | 4 lines Bug fix for the structure.delete user function. When individual atoms are deleted, the bonded atom data structure is no correctly updated to remove the now non-existent atom. ........ r26118 | bugman | 2014-10-01 19:44:34 +0200 (Wed, 01 Oct 2014) | 3 lines Created the Structure.test_delete_atom system test. This is used to test the deletion of a single atom using the structure.delete user function. ........ r26119 | bugman | 2014-10-01 19:44:35 +0200 (Wed, 01 Oct 2014) | 4 lines Expanded the Structure.test_delete_atom system test. This is to show that the structure.write_pdb user function fails after a call to the structure.delete user function to delete individual atoms. ........ r26120 | bugman | 2014-10-01 19:44:37 +0200 (Wed, 01 Oct 2014) | 4 lines Another bug fix for the structure.delete user function when deleting individual atoms. The bonded atom data structure consisting of indices requires all indices after the deleted atom to be decremented by 1. ........ r26121 | bugman | 2014-10-01 19:44:39 +0200 (Wed, 01 Oct 2014) | 4 lines Bug fix for the CONECT records created by the structure.write_pdb user function. The atom numbers inside the structural object were being used for the CONECT records rather than the atom numbers used within the PDB file. ........ r26122 | bugman | 2014-10-01 19:44:41 +0200 (Wed, 01 Oct 2014) | 4 lines Fix for the new structure.align user function. The translation and rotation of the structures at the end to the aligned positions was being incorrectly performed. ........ r26123 | bugman | 2014-10-01 19:44:43 +0200 (Wed, 01 Oct 2014) | 4 lines Loosened some checks in the Structure.test_align system test to allow it to pass. Some self.assertEqual() checks for the atomic coordinates have been replaced by self.assertAlmostEqual() to allow for small machine precision differences. ........ r26124 | bugman | 2014-10-01 19:44:45 +0200 (Wed, 01 Oct 2014) | 3 lines Modified the lib.arg_check.is_str_or_inst() to handle cStringIO objects. This allows sys.stdout to be used as a file object in the relax test suite. ........ r26125 | bugman | 2014-10-01 19:50:20 +0200 (Wed, 01 Oct 2014) | 3 lines Removed a debugging printout fatal for Python3. ........ r26126 | bugman | 2014-10-01 19:55:36 +0200 (Wed, 01 Oct 2014) | 3 lines Removal of another temporary debugging printout. ........ r26127 | bugman | 2014-10-01 19:56:54 +0200 (Wed, 01 Oct 2014) | 6 lines Modified the lib.arg_check.is_str_or_inst() function to work with Python 3. Instead of checking for cStringIO.OutputType, which does not exist in Python 3, the argument is simply checked to see if it has a write() method. ........ Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/lib/arg_check.py branches/frame_order_cleanup/lib/structure/internal/object.py branches/frame_order_cleanup/pipe_control/pipes.py branches/frame_order_cleanup/pipe_control/structure/main.py branches/frame_order_cleanup/prompt/uf_objects.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/arg_check.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/arg_check.py?rev=26132&r1=26131&r2=26132&view=diff Modified: branches/frame_order_cleanup/lib/structure/internal/object.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/structure/internal/object.py?rev=26132&r1=26131&r2=26132&view=diff Modified: branches/frame_order_cleanup/pipe_control/pipes.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/pipes.py?rev=26132&r1=26131&r2=26132&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=26132&r1=26131&r2=26132&view=diff Modified: branches/frame_order_cleanup/prompt/uf_objects.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/prompt/uf_objects.py?rev=26132&r1=26131&r2=26132&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=26132&r1=26131&r2=26132&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=26132&r1=26131&r2=26132&view=diff