Author: bugman Date: Tue Sep 23 20:01:59 2014 New Revision: 25980 URL: http://svn.gna.org/viewcvs/relax?rev=25980&view=rev Log: Merged revisions 25971-25979 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r25971 | bugman | 2014-09-23 18:02:05 +0200 (Tue, 23 Sep 2014) | 8 lines Created a special internal structural object selection object. This will be used for massively speeding up the internal structural object. The use of the lib.selection module by the internal structural object is currently very slow as a huge number of calls to re.search() are required. The idea is to avoid this by using lib.selection once to populate this new selection object, and then reusing this object to loop over molecules and atoms. ........ r25972 | bugman | 2014-09-23 18:05:23 +0200 (Tue, 23 Sep 2014) | 8 lines Added the selection() method to the internal structural object. This parses the atom ID string using the lib.selection module, loops over the molecules and atoms, performs matches using re.search() via lib.selection, and populates and returns the new Internal_selection object. This can be used to pre-process the atom ID string to save huge amounts of time. ........ r25973 | bugman | 2014-09-23 18:12:45 +0200 (Tue, 23 Sep 2014) | 5 lines The internal structural object validate_models() method now accepts the verbosity argument. This is used to silence printouts. ........ r25974 | bugman | 2014-09-23 18:13:12 +0200 (Tue, 23 Sep 2014) | 3 lines Missing import of the Internal_selection class. ........ r25975 | bugman | 2014-09-23 18:14:12 +0200 (Tue, 23 Sep 2014) | 3 lines Indentation fix for the internal structural object validate_model() method. ........ r25976 | bugman | 2014-09-23 18:21:42 +0200 (Tue, 23 Sep 2014) | 5 lines Fixes for the new structural object Internal_selection object. The atom indices are not stored via the molecule index. ........ r25977 | bugman | 2014-09-23 18:43:56 +0200 (Tue, 23 Sep 2014) | 6 lines Converted the rotate() and translate() structural object methods to use the new selection object. The atom_id arguments have been replaced with selection arguments. Therefore all parts of relax which call these methods must first call selection() to obtain the Internal_selection instance. ........ r25978 | bugman | 2014-09-23 18:55:47 +0200 (Tue, 23 Sep 2014) | 5 lines Created the structural object Internal_selection.mol_loop() method. This is to simply quickly loop over all molecule indices of the selection object. ........ r25979 | bugman | 2014-09-23 19:50:46 +0200 (Tue, 23 Sep 2014) | 8 lines Converted all structural object methods to use the selection object rather that atom ID strings. This should have a significant impact on the speed of certain operations within relax. The most obvious effect will be a huge speed up of the interatom.define user function. There should be speed ups with a number of other user functions relating to structural information. All parts of relax have been updated for the change. ........ Added: branches/frame_order_cleanup/lib/structure/internal/selection.py - copied unchanged from r25979, trunk/lib/structure/internal/selection.py Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/lib/structure/internal/__init__.py branches/frame_order_cleanup/lib/structure/internal/object.py branches/frame_order_cleanup/pipe_control/interatomic.py branches/frame_order_cleanup/pipe_control/structure/main.py branches/frame_order_cleanup/pipe_control/structure/mass.py branches/frame_order_cleanup/test_suite/unit_tests/_pipe_control/_structure/test_internal.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/frame_order_cleanup/lib/structure/internal/__init__.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/structure/internal/__init__.py?rev=25980&r1=25979&r2=25980&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=25980&r1=25979&r2=25980&view=diff Modified: branches/frame_order_cleanup/pipe_control/interatomic.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/interatomic.py?rev=25980&r1=25979&r2=25980&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=25980&r1=25979&r2=25980&view=diff Modified: branches/frame_order_cleanup/pipe_control/structure/mass.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/structure/mass.py?rev=25980&r1=25979&r2=25980&view=diff Modified: branches/frame_order_cleanup/test_suite/unit_tests/_pipe_control/_structure/test_internal.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/unit_tests/_pipe_control/_structure/test_internal.py?rev=25980&r1=25979&r2=25980&view=diff