Author: bugman Date: Mon Jan 4 17:47:12 2010 New Revision: 10106 URL: http://svn.gna.org/viewcvs/relax?rev=10106&view=rev Log: Merged revisions 10047-10084,10086-10091,10094-10102 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3 ........ r10047 | bugman | 2009-12-02 14:50:08 +0100 (Wed, 02 Dec 2009) | 5 lines Added 3 unit tests for the new maths_fns.rotation_matrix.reverse_euler_zyz() function. This checks the double reversion to see if the original angles come back. ........ r10048 | bugman | 2009-12-02 14:52:56 +0100 (Wed, 02 Dec 2009) | 5 lines Added 6 more unit tests for the new maths_fns.rotation_matrix.reverse_euler_zyz() function. This gives better coverage of the problematic areas. ........ r10049 | bugman | 2009-12-02 15:06:17 +0100 (Wed, 02 Dec 2009) | 5 lines Added 8 unit tests for maths_fns.rotation_matrix.R_to_euler_zyz(). This covers the problematic Euler angles of 0. ........ r10050 | bugman | 2009-12-02 16:18:53 +0100 (Wed, 02 Dec 2009) | 6 lines Bug fix for maths_fns.rotation_matrix.R_to_euler_zyz() for the case where beta = 0. This uses the sub-matrix components of the z rotation to put the full rotation into alpha (gamma is zero). ........ r10051 | bugman | 2009-12-02 16:21:43 +0100 (Wed, 02 Dec 2009) | 3 lines Expanded the maths_fns.rotation_matrix.R_to_euler_zyz() docstring to document the beta = 0 case. ........ r10052 | bugman | 2009-12-02 16:25:33 +0100 (Wed, 02 Dec 2009) | 3 lines Fixed the Euler angle conversion unit tests for the beta = 0 degeneracy. ........ r10053 | bugman | 2009-12-03 17:51:22 +0100 (Thu, 03 Dec 2009) | 3 lines Modified the alignment tensor print out to be more compact. ........ r10054 | bugman | 2009-12-04 15:55:05 +0100 (Fri, 04 Dec 2009) | 3 lines Additional modifications to the alignment tensor print out to show more information. ........ r10055 | bugman | 2009-12-04 16:07:43 +0100 (Fri, 04 Dec 2009) | 18 lines Expanded the alignment tensor object. The 'tensor' and 'tensor_diag' objects are no more. New structures include: A A_5D A_diag eigvals S S_5D S_diag P P_5D P_diag 'Aii_unit', where i is one of x, y, or z has been renamed to 'unit_i'. 'rotation' has been renamed to 'R'. ........ r10056 | bugman | 2009-12-04 16:10:57 +0100 (Fri, 04 Dec 2009) | 3 lines Alphabetical reordering of the functions. ........ r10057 | bugman | 2009-12-04 17:16:57 +0100 (Fri, 04 Dec 2009) | 3 lines Cut and paste bug fix for the alignment tensor diagonalisation function calc_A_diag(). ........ r10058 | bugman | 2009-12-04 17:25:37 +0100 (Fri, 04 Dec 2009) | 3 lines N-state model fix for the alignment tensor object renaming. ........ r10059 | bugman | 2009-12-04 17:26:39 +0100 (Fri, 04 Dec 2009) | 3 lines Fixes for the alignment tensor unit tests (due to object renaming). ........ r10060 | bugman | 2009-12-04 17:41:09 +0100 (Fri, 04 Dec 2009) | 3 lines Added the anisotropic Aa and rhombic Ar parameters to the alignment tensor object. ........ r10061 | bugman | 2009-12-04 17:44:21 +0100 (Fri, 04 Dec 2009) | 5 lines Renamed the rotation matrix back to 'rotation'. This is because R will be used as the 'R' alignment tensor parameter. ........ r10062 | bugman | 2009-12-04 17:56:26 +0100 (Fri, 04 Dec 2009) | 3 lines Added the rhombicity R and asymmetry eta parameters to the alignment tensor object. ........ r10063 | bugman | 2009-12-04 18:18:52 +0100 (Fri, 04 Dec 2009) | 3 lines Added geometric parameters to the align_tensor.display() print out. ........ r10064 | bugman | 2009-12-07 08:33:06 +0100 (Mon, 07 Dec 2009) | 3 lines Bug fixes for the calculation of the anisotropic and rhombic alignment tensor parameters. ........ r10065 | bugman | 2009-12-07 10:57:35 +0100 (Mon, 07 Dec 2009) | 5 lines Bug fix for the calc_rotation() function. The axis permutation for | Azz | >= | Ayy | >= | Axx | is now correctly performed. ........ r10066 | bugman | 2009-12-07 19:41:44 +0100 (Mon, 07 Dec 2009) | 10 lines Added all the 12 Euler angle notations to the rotation matrix module. The methods added include: axis_angle_to_euler_ijk(), euler_ijk_to_axis_angle(), euler_ijk_to_R(), R_to_euler_ijk(), reverse_euler_ijk(). ........ r10067 | bugman | 2009-12-08 10:55:40 +0100 (Tue, 08 Dec 2009) | 5 lines Converted all the R_to_euler_zyz() unit tests into one. This will simplify the setup of the unit tests for the other Euler angle conventions. ........ r10068 | bugman | 2009-12-08 11:03:20 +0100 (Tue, 08 Dec 2009) | 3 lines Wrote all the test_R_to_euler_ijk() unit tests to cover all Euler angle conventions. ........ r10069 | bugman | 2009-12-08 11:21:26 +0100 (Tue, 08 Dec 2009) | 3 lines Modified the check_return_conversion() method to print out more information for debugging. ........ r10070 | bugman | 2009-12-08 14:05:08 +0100 (Tue, 08 Dec 2009) | 5 lines Fix for the R_to_euler_zyx() function. The beta = 0 problem point does not exist! ........ r10071 | bugman | 2009-12-08 15:44:24 +0100 (Tue, 08 Dec 2009) | 3 lines The atomic position can now be directly supplied to pcs.centre(). ........ r10072 | bugman | 2009-12-08 16:40:17 +0100 (Tue, 08 Dec 2009) | 3 lines The arg_check.is_num_list() now will allow numpy arrays. ........ r10073 | bugman | 2009-12-08 16:40:42 +0100 (Tue, 08 Dec 2009) | 3 lines The PCS centre can now be forcefully overwritten. ........ r10074 | bugman | 2009-12-08 16:43:17 +0100 (Tue, 08 Dec 2009) | 3 lines The PCS centre position can now be a numpy array. ........ r10075 | bugman | 2009-12-09 10:21:33 +0100 (Wed, 09 Dec 2009) | 3 lines Added a verbosity arg to pcs.centre() to allow this thing to be silenced! ........ r10076 | bugman | 2009-12-09 11:21:30 +0100 (Wed, 09 Dec 2009) | 5 lines Added more problematic test cases to the euler angle to rotation matrix and back again unit tests. The problematic beta = -pi/2, pi/2, pi cases. ........ r10077 | bugman | 2009-12-09 11:25:36 +0100 (Wed, 09 Dec 2009) | 3 lines Removed the beta = -pi/2 checks, as beta is between 0 and pi. ........ r10078 | bugman | 2009-12-09 11:25:58 +0100 (Wed, 09 Dec 2009) | 3 lines Fixed the problem case for R_to_euler_zxy(). ........ r10079 | bugman | 2009-12-09 12:01:01 +0100 (Wed, 09 Dec 2009) | 5 lines Fix for the test_R_to_euler_zxy() unit test for beta = pi/2. The alpha and gamma angles subtract in this case. ........ r10080 | bugman | 2009-12-09 19:05:08 +0100 (Wed, 09 Dec 2009) | 3 lines Added a check to test_R_to_euler_zyz() for negative beta angles. ........ r10081 | bugman | 2009-12-09 19:08:04 +0100 (Wed, 09 Dec 2009) | 3 lines Added a check to test_R_to_euler_zyz() for beta angles > pi. ........ r10082 | bugman | 2009-12-10 16:20:52 +0100 (Thu, 10 Dec 2009) | 3 lines Fix for the PCS back calculation for when no weights are given. ........ r10083 | bugman | 2009-12-10 17:15:10 +0100 (Thu, 10 Dec 2009) | 6 lines Big bug fix for the RDC and PCS calculations used in the fixed population N-state models. The last weight, if supplied, was being converted to zero (1 - sum(weights)) hence the last state/structure was not being included and the population sum was not 1! ........ r10084 | bugman | 2009-12-10 17:18:42 +0100 (Thu, 10 Dec 2009) | 3 lines The temperature value is now converted into a float before storage. ........ r10086 | bugman | 2009-12-11 17:26:59 +0100 (Fri, 11 Dec 2009) | 3 lines Added the back end to the rdc.back_calc() user function! ........ r10087 | bugman | 2009-12-14 11:38:04 +0100 (Mon, 14 Dec 2009) | 3 lines Modified all the specific analysis overfit_deselect() methods to warn when spins are deselected. ........ r10088 | bugman | 2009-12-14 11:38:47 +0100 (Mon, 14 Dec 2009) | 3 lines Missing 'warnings' import. ........ r10089 | bugman | 2009-12-14 11:42:51 +0100 (Mon, 14 Dec 2009) | 3 lines Improved the warning messages for over-fit spin deselection. ........ r10090 | bugman | 2009-12-14 11:48:49 +0100 (Mon, 14 Dec 2009) | 7 lines Fix for bug #14885 (https://gna.org/bugs/?14885). This was reported by Tiago Pais (tpais att itqb dot unl dot pt). The problem was a few missing user functions in the sample script. ........ r10091 | bugman | 2009-12-14 13:16:58 +0100 (Mon, 14 Dec 2009) | 3 lines Fix for the call to spin.name(). The keyword arg must be specified as 'name'! ........ r10094 | bugman | 2009-12-14 17:25:31 +0100 (Mon, 14 Dec 2009) | 5 lines Fixes for the overfit_deselect() methods. The spin_id was not being returned by the spin_loop(). ........ r10095 | bugman | 2009-12-14 17:53:08 +0100 (Mon, 14 Dec 2009) | 5 lines Added a catch for bug #14941 (https://gna.org/bugs/index.php?14941) to the relax system tests. This uses truncated data (first 2 residues), also randomised, to reproduce the bug. ........ r10096 | bugman | 2009-12-14 17:59:17 +0100 (Mon, 14 Dec 2009) | 9 lines Fix for bug #14941 (https://gna.org/bugs/index.php?14941). This was reported by Mikaela Stewart (mikaela dot stewart att gmail dot com). The problem was that the global_flag variable was not being passed into the analysis specific API duplicate_data() method so that only the first spin's data was being copied, all other spin containers were empty. ........ r10097 | bugman | 2009-12-15 15:19:09 +0100 (Tue, 15 Dec 2009) | 5 lines align_tensor.display() now prints the magnetic susceptibility tensor. This only occurs if the field strength and temperature are given. ........ r10098 | bugman | 2010-01-04 17:14:23 +0100 (Mon, 04 Jan 2010) | 5 lines Added a system test for catching bug #15050 (https://gna.org/bugs/index.php?15050). This bug was submitted by Tiago Pais (https://gna.org/users/tpais). ........ r10099 | bugman | 2010-01-04 17:15:06 +0100 (Mon, 04 Jan 2010) | 3 lines Shifted the bug #15050 system test script to the correct directory. ........ r10100 | bugman | 2010-01-04 17:21:20 +0100 (Mon, 04 Jan 2010) | 3 lines Docstring fix for test_bug_15050(). ........ r10101 | bugman | 2010-01-04 17:34:36 +0100 (Mon, 04 Jan 2010) | 9 lines Fix for bug #15050 (https://gna.org/bugs/index.php?15050). This bug was submitted by Tiago Pais (https://gna.org/users/tpais). The _determine_model_type() method has been modified to return None when all parameters are fixed (or if there no selected spins and no diffusion tensor). The model-free minimisation method has also been modified to handle this. ........ r10102 | bugman | 2010-01-04 17:42:00 +0100 (Mon, 04 Jan 2010) | 3 lines Copyright year updates. ........ Added: branches/j_couplings/test_suite/shared_data/model_free/bug_14941_local_tm_global_selection/ - copied from r10102, 1.3/test_suite/shared_data/model_free/bug_14941_local_tm_global_selection/ branches/j_couplings/test_suite/system_tests/scripts/model_free/ - copied from r10102, 1.3/test_suite/system_tests/scripts/model_free/ Modified: branches/j_couplings/ (props changed) branches/j_couplings/arg_check.py branches/j_couplings/data/align_tensor.py branches/j_couplings/generic_fns/align_tensor.py branches/j_couplings/generic_fns/model_selection.py branches/j_couplings/generic_fns/pcs.py branches/j_couplings/generic_fns/rdc.py branches/j_couplings/generic_fns/temperature.py branches/j_couplings/maths_fns/pcs.py branches/j_couplings/maths_fns/rdc.py branches/j_couplings/maths_fns/rotation_matrix.py branches/j_couplings/prompt/pcs.py branches/j_couplings/relax branches/j_couplings/sample_scripts/mf_multimodel.py branches/j_couplings/specific_fns/api_common.py branches/j_couplings/specific_fns/consistency_tests.py branches/j_couplings/specific_fns/frame_order.py branches/j_couplings/specific_fns/hybrid.py branches/j_couplings/specific_fns/jw_mapping.py branches/j_couplings/specific_fns/model_free/main.py branches/j_couplings/specific_fns/model_free/mf_minimise.py branches/j_couplings/specific_fns/n_state_model.py branches/j_couplings/specific_fns/noe.py branches/j_couplings/specific_fns/relax_fit.py branches/j_couplings/test_suite/system_tests/model_free.py branches/j_couplings/test_suite/unit_tests/_data/test_align_tensor.py branches/j_couplings/test_suite/unit_tests/_maths_fns/test_rotation_matrix.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/j_couplings/arg_check.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/arg_check.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/data/align_tensor.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/data/align_tensor.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/generic_fns/align_tensor.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/generic_fns/align_tensor.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/generic_fns/model_selection.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/generic_fns/model_selection.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/generic_fns/pcs.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/generic_fns/pcs.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/generic_fns/rdc.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/generic_fns/rdc.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/generic_fns/temperature.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/generic_fns/temperature.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/maths_fns/pcs.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/maths_fns/pcs.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/maths_fns/rdc.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/maths_fns/rdc.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/maths_fns/rotation_matrix.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/maths_fns/rotation_matrix.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/prompt/pcs.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/prompt/pcs.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/relax URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/relax?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/sample_scripts/mf_multimodel.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/sample_scripts/mf_multimodel.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/api_common.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/api_common.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/consistency_tests.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/consistency_tests.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/frame_order.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/hybrid.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/hybrid.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/jw_mapping.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/jw_mapping.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/model_free/main.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/model_free/main.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/model_free/mf_minimise.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/model_free/mf_minimise.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/n_state_model.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/n_state_model.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/noe.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/noe.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/specific_fns/relax_fit.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/specific_fns/relax_fit.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/test_suite/system_tests/model_free.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/test_suite/system_tests/model_free.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/test_suite/unit_tests/_data/test_align_tensor.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/test_suite/unit_tests/_data/test_align_tensor.py?rev=10106&r1=10105&r2=10106&view=diff Modified: branches/j_couplings/test_suite/unit_tests/_maths_fns/test_rotation_matrix.py URL: http://svn.gna.org/viewcvs/relax/branches/j_couplings/test_suite/unit_tests/_maths_fns/test_rotation_matrix.py?rev=10106&r1=10105&r2=10106&view=diff