Author: bugman Date: Fri Oct 2 09:29:12 2015 New Revision: 27934 URL: http://svn.gna.org/viewcvs/relax?rev=27934&view=rev Log: Merged revisions 23856-23863,23878-23879,23883-23887 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/branches/frame_order_cleanup ........ r23856 | bugman | 2014-06-12 10:42:55 +0200 (Thu, 12 Jun 2014) | 5 lines Updated the free rotor and 2nd free rotor PDB representations using the represent_frame_order.py script. This is for the CaM frame order test data. ........ r23857 | bugman | 2014-06-12 10:44:38 +0200 (Thu, 12 Jun 2014) | 5 lines Removed some debugging code from the frame order system tests. This was used to activate all tests. ........ r23858 | bugman | 2014-06-12 10:47:31 +0200 (Thu, 12 Jun 2014) | 6 lines Reparameterisation of the double rotor frame order model. The two axes defined by spherical angles have been replaced by a full eigenframe and the second pivot has been replaced by a single displacement along the z-axis of the eigenframe. ........ r23859 | bugman | 2014-06-12 10:53:55 +0200 (Thu, 12 Jun 2014) | 6 lines Removed the 2nd pivot point infrastructure from the frame order analysis. This change is almost the same as reverting r22177 of the deleted double_rotor branch. The 2nd pivot is now defined via the pivot_disp parameter. ........ r23860 | bugman | 2014-06-12 10:57:21 +0200 (Thu, 12 Jun 2014) | 5 lines Added the 2nd rotor axis torsion angle to the list of frame order parameters. This is for the double rotor model. ........ r23861 | bugman | 2014-06-12 10:58:26 +0200 (Thu, 12 Jun 2014) | 3 lines Fix for the previous commit - the parameter name was not correct. ........ r23862 | bugman | 2014-06-12 11:23:22 +0200 (Thu, 12 Jun 2014) | 3 lines Comment fixes for the eigenframe reconstruction in the frame order target functions. ........ r23863 | bugman | 2014-06-12 12:12:19 +0200 (Thu, 12 Jun 2014) | 3 lines Converted the double rotor frame order model target function to use the new parameterisation. ........ r23878 | bugman | 2014-06-12 13:52:26 +0200 (Thu, 12 Jun 2014) | 3 lines Fix for the PDB representation generated by frame_order.pdb_model for the free rotor pseudo-ellipse. ........ r23879 | bugman | 2014-06-12 13:55:35 +0200 (Thu, 12 Jun 2014) | 6 lines Fix for the Frame_order.test_rigid_data_to_free_rotor_model system test. As the free rotor has undergone a reparameterisation, the chi-squared value is now higher. The value is reasonable as the free rotor can never model the rigid system. ........ r23883 | bugman | 2014-06-12 15:57:22 +0200 (Thu, 12 Jun 2014) | 7 lines Removed the structure loading and transformation from the CaM frame order system tests. This was mimicking the old behaviour of the auto-analysis. However as that behaviour has been shifted into the backend of the frame_order.pdb_model user function, which is called by these system tests as well, the code is now redundant and is wasting test suite time. ........ r23884 | bugman | 2014-06-12 16:00:22 +0200 (Thu, 12 Jun 2014) | 6 lines Removed the setting of the second pivot point in the CaM frame order system tests. The second pivot point has been removed from the double rotor frame order model to eliminate parameter redundancy, so no models now have a conventional second pivot. ........ r23885 | bugman | 2014-06-12 16:40:15 +0200 (Thu, 12 Jun 2014) | 7 lines Modified the CaM frame order system test base script to test alternative code paths. This pivot point was fixed in all tests, so the code in the target functions behind the pivot_opt flag was not being tested. Now for those system tests whereby the calc rather than minimise user function is called, the pivot is no longer fixed to execute this code. ........ r23886 | bugman | 2014-06-12 18:47:36 +0200 (Thu, 12 Jun 2014) | 7 lines Simplification and clean up of the RDC and PCS flags in the frame order target functions. The per-alignment flags have been removed and replaced by a global flag for all data. This accidentally fixes a bug when only RDCs are present, as the calc_vectors() method was being called when it should not have been. ........ r23887 | bugman | 2014-06-12 19:44:47 +0200 (Thu, 12 Jun 2014) | 19 lines Speed up and simplifications for the vector calculations used for the PCS numerical integration. This has a minimal effect on the total speed as the target function calc_vectors() method is not the major bottleneck - the slowest part is the quasi-random numerical integration. However the changes may be useful for speeding up the integration later on. The 3D pivot point, average domain rotation pivot, and paramagnetic centre position arrays are now converted into rank-2 arrays in __init__() where the first dimension corresponds to the spin. Each element is a copy of the 3D array. These are then used for the calculation of the pivot to atom vectors, eliminating the looping over spins. The numpy add() and subtract() ufuncs are used together with the out argument for speed and to avoid temporary data structure creation and deletion. The end result is that the calculated vector structure is transposed, so the first dimension are the spins. The changes required minor updates to a number of system tests. The target functions themselves had to be modified so that the pivot is converted to the larger structure when optimised, or aliased. ........ Modified: trunk/ (props changed) trunk/lib/frame_order/matrix_ops.py trunk/lib/frame_order/rotor.py trunk/specific_analyses/frame_order/optimisation.py trunk/specific_analyses/frame_order/parameter_object.py trunk/specific_analyses/frame_order/parameters.py trunk/specific_analyses/frame_order/uf.py trunk/target_functions/frame_order.py trunk/test_suite/shared_data/frame_order/cam/free_rotor/ave_pos.pdb.gz trunk/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.pdb.gz trunk/test_suite/shared_data/frame_order/cam/free_rotor2/ave_pos.pdb.gz trunk/test_suite/shared_data/frame_order/cam/free_rotor2/frame_order.pdb.gz trunk/test_suite/system_tests/frame_order.py trunk/test_suite/system_tests/scripts/frame_order/cam/base_script.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: trunk/lib/frame_order/matrix_ops.py URL: http://svn.gna.org/viewcvs/relax/trunk/lib/frame_order/matrix_ops.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/lib/frame_order/rotor.py URL: http://svn.gna.org/viewcvs/relax/trunk/lib/frame_order/rotor.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/specific_analyses/frame_order/optimisation.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/optimisation.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/specific_analyses/frame_order/parameter_object.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/parameter_object.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/specific_analyses/frame_order/parameters.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/parameters.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/specific_analyses/frame_order/uf.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/uf.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/target_functions/frame_order.py URL: http://svn.gna.org/viewcvs/relax/trunk/target_functions/frame_order.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/test_suite/shared_data/frame_order/cam/free_rotor/ave_pos.pdb.gz URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/free_rotor/ave_pos.pdb.gz?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.pdb.gz URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/free_rotor/frame_order.pdb.gz?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/test_suite/shared_data/frame_order/cam/free_rotor2/ave_pos.pdb.gz URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/free_rotor2/ave_pos.pdb.gz?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/test_suite/shared_data/frame_order/cam/free_rotor2/frame_order.pdb.gz URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/cam/free_rotor2/frame_order.pdb.gz?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/test_suite/system_tests/frame_order.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/frame_order.py?rev=27934&r1=27933&r2=27934&view=diff Modified: trunk/test_suite/system_tests/scripts/frame_order/cam/base_script.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/frame_order/cam/base_script.py?rev=27934&r1=27933&r2=27934&view=diff