Author: bugman Date: Thu Sep 25 17:54:36 2008 New Revision: 7303 URL: http://svn.gna.org/viewcvs/relax?rev=7303&view=rev Log: Merged revisions 7236-7302 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.3 ........ r7236 | bugman | 2008-09-24 14:47:48 +0200 (Wed, 24 Sep 2008) | 5 lines Created the specific base class method model_loop(). This defaults to one model per spin system, and can be used by most analysis types. ........ r7237 | bugman | 2008-09-24 14:49:48 +0200 (Wed, 24 Sep 2008) | 3 lines Activated the model_loop() generator method. ........ r7238 | bugman | 2008-09-24 16:10:56 +0200 (Wed, 24 Sep 2008) | 3 lines Changed model_loop() to return the spin container. ........ r7239 | bugman | 2008-09-24 16:18:13 +0200 (Wed, 24 Sep 2008) | 3 lines Created the sim_return_chi2() base class method. ........ r7240 | bugman | 2008-09-24 16:19:59 +0200 (Wed, 24 Sep 2008) | 3 lines Modified the sim_return_selected() base class method to accept the spin container. ........ r7241 | bugman | 2008-09-24 16:22:23 +0200 (Wed, 24 Sep 2008) | 3 lines Modified the sim_return_param() base class method to accept the spin container. ........ r7242 | bugman | 2008-09-24 16:26:40 +0200 (Wed, 24 Sep 2008) | 3 lines Modified the set_error() base class method to accept the spin container. ........ r7243 | bugman | 2008-09-24 16:33:09 +0200 (Wed, 24 Sep 2008) | 3 lines Converted the Grace class methods into module functions. ........ r7244 | bugman | 2008-09-24 16:41:32 +0200 (Wed, 24 Sep 2008) | 3 lines Converted the determine_graph_type() function to the new relax design. ........ r7245 | bugman | 2008-09-24 16:59:13 +0200 (Wed, 24 Sep 2008) | 3 lines Converted the get_data() function to the new relax design. ........ r7246 | bugman | 2008-09-24 17:01:41 +0200 (Wed, 24 Sep 2008) | 3 lines Converted the view() function to the new design. ........ r7247 | bugman | 2008-09-24 17:23:34 +0200 (Wed, 24 Sep 2008) | 3 lines Converted the 4 write_*() functions to the new design. ........ r7248 | bugman | 2008-09-24 17:36:02 +0200 (Wed, 24 Sep 2008) | 3 lines The pipe argument is now optional for RelaxNoSimError. ........ r7249 | bugman | 2008-09-24 17:43:04 +0200 (Wed, 24 Sep 2008) | 3 lines Converted the Grace write() function to the new design. ........ r7250 | bugman | 2008-09-24 17:54:52 +0200 (Wed, 24 Sep 2008) | 3 lines Updated the grace.write() user function interface to the new design. ........ r7251 | bugman | 2008-09-24 17:56:02 +0200 (Wed, 24 Sep 2008) | 3 lines A few small fixes for the write() function. ........ r7252 | bugman | 2008-09-24 18:00:27 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the grace.write() user function interface. ........ r7253 | bugman | 2008-09-24 18:02:10 +0200 (Wed, 24 Sep 2008) | 3 lines Removed a remaining instance of 'self' from the write() function. ........ r7254 | bugman | 2008-09-24 18:03:32 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the call to get_data(). ........ r7255 | bugman | 2008-09-24 18:06:31 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the calls to x_return_value() and y_return_value(). ........ r7256 | bugman | 2008-09-24 18:33:07 +0200 (Wed, 24 Sep 2008) | 3 lines Shifted the focus of the Grace module from residues to spins. ........ r7257 | bugman | 2008-09-24 18:33:45 +0200 (Wed, 24 Sep 2008) | 3 lines Fatal indentation fix. ........ r7258 | bugman | 2008-09-24 18:43:16 +0200 (Wed, 24 Sep 2008) | 3 lines Wrote the determine_seq_type() function. ........ r7259 | bugman | 2008-09-24 18:46:03 +0200 (Wed, 24 Sep 2008) | 3 lines Wrote the count_molecules() and count_residues() functions. ........ r7260 | bugman | 2008-09-24 18:47:54 +0200 (Wed, 24 Sep 2008) | 3 lines Merged the count_selected_spins() function into count_spins(). ........ r7261 | bugman | 2008-09-24 18:49:04 +0200 (Wed, 24 Sep 2008) | 3 lines Removed the call to count_selected_spins(). ........ r7262 | bugman | 2008-09-24 18:51:20 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the test_count_spins() unit test. ........ r7263 | bugman | 2008-09-24 18:52:16 +0200 (Wed, 24 Sep 2008) | 3 lines Another fix for the test_count_spins() unit test. ........ r7264 | bugman | 2008-09-24 19:00:08 +0200 (Wed, 24 Sep 2008) | 3 lines An important fix for the model-free minimisation code for the merged count_spins() function. ........ r7265 | bugman | 2008-09-24 19:02:47 +0200 (Wed, 24 Sep 2008) | 3 lines Propagation of the spin_id variable. ........ r7266 | bugman | 2008-09-24 19:15:52 +0200 (Wed, 24 Sep 2008) | 3 lines Modified the select_all_sims() function to use the model_loop(). ........ r7267 | bugman | 2008-09-24 19:17:29 +0200 (Wed, 24 Sep 2008) | 3 lines Updated the set_selected_sim() method. ........ r7268 | bugman | 2008-09-24 19:18:50 +0200 (Wed, 24 Sep 2008) | 3 lines Shifted set_selected_sim() to the base class. ........ r7269 | bugman | 2008-09-24 19:20:07 +0200 (Wed, 24 Sep 2008) | 3 lines Docstring and comment fixes for select_all_sims(). ........ r7270 | bugman | 2008-09-24 19:28:49 +0200 (Wed, 24 Sep 2008) | 3 lines Wrote the model-free model_loop() generator method. ........ r7271 | bugman | 2008-09-24 19:32:51 +0200 (Wed, 24 Sep 2008) | 3 lines Removed some dud arguments to the model_loop() generator. ........ r7272 | bugman | 2008-09-24 19:49:02 +0200 (Wed, 24 Sep 2008) | 3 lines Deleted the set_selected_sim() methods, as the base class method is sufficient. ........ r7273 | bugman | 2008-09-24 19:50:08 +0200 (Wed, 24 Sep 2008) | 3 lines Removed some unused imports of return_spin_from_index(). ........ r7274 | bugman | 2008-09-24 19:55:23 +0200 (Wed, 24 Sep 2008) | 3 lines Fix for the model-free model_loop() generator function. ........ r7275 | bugman | 2008-09-24 19:56:41 +0200 (Wed, 24 Sep 2008) | 3 lines Another fix for the model_loop() generator. ........ r7276 | bugman | 2008-09-24 20:16:55 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the identification of multiple data sets in the write() function. ........ r7277 | bugman | 2008-09-24 20:18:15 +0200 (Wed, 24 Sep 2008) | 3 lines Passed the missing 'data' data structure into write_header(). ........ r7278 | bugman | 2008-09-24 20:27:38 +0200 (Wed, 24 Sep 2008) | 3 lines Converted the data_names() methods to the new design. ........ r7279 | bugman | 2008-09-24 20:36:59 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the call to generate_vector_dist(). ........ r7280 | bugman | 2008-09-24 20:54:46 +0200 (Wed, 24 Sep 2008) | 3 lines The structural object is now initialised with an empty Structure_container appended. ........ r7281 | bugman | 2008-09-24 20:55:08 +0200 (Wed, 24 Sep 2008) | 3 lines The Structure_container no longer needs to be initialised. ........ r7282 | bugman | 2008-09-24 21:07:12 +0200 (Wed, 24 Sep 2008) | 7 lines Reverted r7280 and r7281 as this fix was flawed. The command used was: svn merge -r7281:7279 . ........ r7283 | bugman | 2008-09-24 21:20:07 +0200 (Wed, 24 Sep 2008) | 3 lines The Structure_container is appended in the create_diff_tensor_pdb() function. ........ r7284 | bugman | 2008-09-24 21:22:03 +0200 (Wed, 24 Sep 2008) | 3 lines The centre of mass atom is now set to the first. ........ r7285 | bugman | 2008-09-24 21:45:20 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the setting of j_min in generate_vector_dist() when the maximum angle is not given. ........ r7286 | bugman | 2008-09-24 21:54:17 +0200 (Wed, 24 Sep 2008) | 3 lines Fixes for the generate_vector_residues() function when the neg flag is True. ........ r7287 | bugman | 2008-09-24 21:57:31 +0200 (Wed, 24 Sep 2008) | 3 lines Fix for the sim_return_param() method. ........ r7288 | bugman | 2008-09-24 21:59:11 +0200 (Wed, 24 Sep 2008) | 3 lines Fixed the arg order for set_error(). ........ r7289 | bugman | 2008-09-24 23:20:14 +0200 (Wed, 24 Sep 2008) | 3 lines Created the test_Selection_contains_spin8() unit test. ........ r7290 | bugman | 2008-09-24 23:24:02 +0200 (Wed, 24 Sep 2008) | 5 lines Fix for the contains_spin() class method. This is a hack which might cause failures! ........ r7291 | bugman | 2008-09-24 23:31:34 +0200 (Wed, 24 Sep 2008) | 6 lines Reverted the hack of r7290. The command used was: svn merge -r7290:7289 . ........ r7292 | bugman | 2008-09-25 15:32:17 +0200 (Thu, 25 Sep 2008) | 6 lines Reverted r7289 as this unit test was bad. The command used was: svn merge -r7289:7288 . ........ r7293 | bugman | 2008-09-25 15:48:24 +0200 (Thu, 25 Sep 2008) | 3 lines Added a simple system test for the calculation of unit XH bond vectors. ........ r7294 | bugman | 2008-09-25 15:57:07 +0200 (Thu, 25 Sep 2008) | 3 lines Activated the unit vector system test. ........ r7295 | bugman | 2008-09-25 16:39:11 +0200 (Thu, 25 Sep 2008) | 3 lines Fixes for the unit vector system test. ........ r7296 | bugman | 2008-09-25 16:42:37 +0200 (Thu, 25 Sep 2008) | 3 lines Added another system test for the calculation of unit XH vectors, but with spin numbers removed. ........ r7297 | bugman | 2008-09-25 16:45:26 +0200 (Thu, 25 Sep 2008) | 3 lines Allowed the number arg in the spin.number() user function to be None. ........ r7298 | bugman | 2008-09-25 16:50:22 +0200 (Thu, 25 Sep 2008) | 3 lines Allowed the spin number to be reset to None. ........ r7299 | bugman | 2008-09-25 16:55:03 +0200 (Thu, 25 Sep 2008) | 3 lines Added some more checks in the unit vector system tests. ........ r7300 | bugman | 2008-09-25 16:59:26 +0200 (Thu, 25 Sep 2008) | 3 lines Added 2 more unit vector system tests, this time using the internal PDB reader. ........ r7301 | bugman | 2008-09-25 17:01:30 +0200 (Thu, 25 Sep 2008) | 3 lines Fixed the number arg unit test of spin.number(). ........ r7302 | bugman | 2008-09-25 17:52:15 +0200 (Thu, 25 Sep 2008) | 7 lines Added support to the internal PDB structural object for determining connected atoms. This is for when no CONECT records exist. The method __find_bonded_atom() has been renamed to __bonded_atom(), and the new method __find_bonded_atoms() has been written. This new method connects all atoms located a certain distance from each other. ........ Added: branches/rdc_analysis/test_suite/system_tests/unit_vectors.py - copied unchanged from r7302, 1.3/test_suite/system_tests/unit_vectors.py Modified: branches/rdc_analysis/ (props changed) branches/rdc_analysis/generic_fns/grace.py branches/rdc_analysis/generic_fns/mol_res_spin.py branches/rdc_analysis/generic_fns/monte_carlo.py branches/rdc_analysis/generic_fns/structure/geometric.py branches/rdc_analysis/generic_fns/structure/internal.py branches/rdc_analysis/prompt/grace.py branches/rdc_analysis/prompt/spin.py branches/rdc_analysis/relax_errors.py branches/rdc_analysis/specific_fns/base_class.py branches/rdc_analysis/specific_fns/consistency_tests.py branches/rdc_analysis/specific_fns/jw_mapping.py branches/rdc_analysis/specific_fns/model_free/main.py branches/rdc_analysis/specific_fns/model_free/mf_minimise.py branches/rdc_analysis/specific_fns/relax_fit.py branches/rdc_analysis/specific_fns/setup.py branches/rdc_analysis/test_suite/system_tests/__init__.py branches/rdc_analysis/test_suite/unit_tests/_generic_fns/test_mol_res_spin.py branches/rdc_analysis/test_suite/unit_tests/_prompt/test_spin.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/rdc_analysis/generic_fns/grace.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/grace.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/generic_fns/mol_res_spin.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/mol_res_spin.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/generic_fns/monte_carlo.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/monte_carlo.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/generic_fns/structure/geometric.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/geometric.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/generic_fns/structure/internal.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/internal.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/prompt/grace.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/prompt/grace.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/prompt/spin.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/prompt/spin.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/relax_errors.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/relax_errors.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/specific_fns/base_class.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/base_class.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/specific_fns/consistency_tests.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/consistency_tests.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/specific_fns/jw_mapping.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/jw_mapping.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/specific_fns/model_free/main.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/model_free/main.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/specific_fns/model_free/mf_minimise.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/model_free/mf_minimise.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/specific_fns/relax_fit.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/relax_fit.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/specific_fns/setup.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/specific_fns/setup.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/test_suite/system_tests/__init__.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/test_suite/system_tests/__init__.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/test_suite/unit_tests/_generic_fns/test_mol_res_spin.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/test_suite/unit_tests/_generic_fns/test_mol_res_spin.py?rev=7303&r1=7302&r2=7303&view=diff Modified: branches/rdc_analysis/test_suite/unit_tests/_prompt/test_spin.py URL: http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/test_suite/unit_tests/_prompt/test_spin.py?rev=7303&r1=7302&r2=7303&view=diff