Author: bugman Date: Wed Oct 22 15:39:59 2014 New Revision: 26357 URL: http://svn.gna.org/viewcvs/relax?rev=26357&view=rev Log: Merged revisions 26334-26348 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r26334 | bugman | 2014-10-22 09:47:22 +0200 (Wed, 22 Oct 2014) | 9 lines Modified the atomic position handling in pipe_control.structure.main.load_spins_multi_mol(). The multiple molecule merging functionality of the structure.load_spins user function now handles missing atomic positions differently. The aim is that the length of the spin container position variable is fixed for all spins to the number of structures, as the N-state model analysis assumes this equal length for all spins. When data is missing, the atomic position for that structure is now set to None. This will require other modifications in relax to support this new design. ........ r26335 | bugman | 2014-10-22 10:08:50 +0200 (Wed, 22 Oct 2014) | 6 lines Modified the interatom.unit_vectors user function backend to handle missing atomic positions. This is to match the structure.load_spins user function change whereby missing atomic positions are now set to the value of None. ........ r26336 | bugman | 2014-10-22 10:21:18 +0200 (Wed, 22 Oct 2014) | 6 lines Fix for the atomic position handling in pipe_control.structure.main.load_spins_multi_mol(). The dimensionality of the position structure returned by the structural object atom_loop() method needed to be reduced. ........ r26337 | bugman | 2014-10-22 10:47:48 +0200 (Wed, 22 Oct 2014) | 9 lines The structure.load_spins user function now stores the number of states in cdp.N. This is to help the specific analyses which handle ensembles of structures. With the introduction of the from_mols argument to the structure.load_spins user function, the number of states is now not equal to the number of structural models, as the states can now come from different structures of the same model. Therefore the user function will now explicitly set cdp.N to the number of states depending on how the spins were loaded. ........ r26338 | bugman | 2014-10-22 11:02:30 +0200 (Wed, 22 Oct 2014) | 7 lines Clean up and speed up of the N_state_model.test_CaM_IQ_tensor_fit system test. All output files are now set to 'devnull' so that the system test no longer creates any files within the relax source directories. And the optimisation settings have been decreased to hugely speed up the system test. ........ r26339 | bugman | 2014-10-22 11:36:57 +0200 (Wed, 22 Oct 2014) | 6 lines Bug fix for the lib.arg_check.is_float_matrix() function. The check for a numpy.ndarray data structure type was incorrect so that lists of numpy arrays were failing in this function. Rank-2 arrays were not affected. ........ r26340 | bugman | 2014-10-22 11:38:09 +0200 (Wed, 22 Oct 2014) | 6 lines Expanded the lib.arg_check.is_float_matrix() function by adding the none_elements argument. This matches a number of the other module functions, and allows for entire rows of the matrix to be None. ........ r26341 | bugman | 2014-10-22 11:44:55 +0200 (Wed, 22 Oct 2014) | 8 lines Lists of lists containing rows of None are now better supported by the lib.xml functions. The object_to_xml() function will now convert the float parts to IEEE-754 byte arrays, and the None parts will be stored as None in the <ieee_754_byte_array> list node. The matching xml_to_object() method has also been modified to read in this new node format. This affects the results.write and state.save user functions (as well as the results.read and state.load user functions). ........ r26342 | bugman | 2014-10-22 14:00:50 +0200 (Wed, 22 Oct 2014) | 5 lines Added spacing after the minimise.grid_search user function setup printouts. This is for better spacing for the next messages from the specific analysis. ........ r26343 | bugman | 2014-10-22 14:01:58 +0200 (Wed, 22 Oct 2014) | 5 lines Speed up of the N_state_model.test_CaM_IQ_tensor_fit system test. This test is however still far too slow. ........ r26344 | bugman | 2014-10-22 14:22:11 +0200 (Wed, 22 Oct 2014) | 7 lines Added printouts to pipe_control.pcs.return_pcs_data() and pipe_control.rdc.return_rdc_data(). These functions now accept the verbosity argument which if greater than 0 will activate printouts of how many RDCs or PCSs have been assembled for each alignment. This will be useful for user feedback as the spin verses interatomic data container selections can be difficult to understand. ........ r26345 | bugman | 2014-10-22 14:26:17 +0200 (Wed, 22 Oct 2014) | 8 lines The verbosity argument for the N-state model optimisation is now propagated for more printouts. The argument for the calculate() and minimise() API methods is now sent into specific_analyses.n_state_model.optimisation.target_fn_setup(), and from there into the pipe_control.pcs.return_pcs_data() and pipe_control.rdc.return_rdc_data() functions. That way the number of RDCs and PCSs used in the N-state model is reported back to the user for better feedback. ........ r26346 | bugman | 2014-10-22 14:34:35 +0200 (Wed, 22 Oct 2014) | 6 lines Updated the N_state_model.test_CaM_IQ_tensor_fit system test so it operates correctly as a GUI test. All user functions are now executed through the special self._execute_uf() method to allow either the prompt interpreter or the GUI to execute the user function. ........ r26347 | bugman | 2014-10-22 14:37:25 +0200 (Wed, 22 Oct 2014) | 6 lines Modified the N_state_model.test_CaM_IQ_tensor_fit system/GUI test for implementing a new feature. The 'spin_selection' argument has been added to the interatom.define user function. This will be used to carry the spin selections over into the interatomic data containers. ........ r26348 | bugman | 2014-10-22 14:52:21 +0200 (Wed, 22 Oct 2014) | 6 lines Implemented the spin_selection Boolean argument for the interatom.define user function. This has been added to the frontend with a description, and to the backend. When set, it allows the spin selections to define the interatomic data container selection. ........ Modified: branches/space_mapping_refactor/ (props changed) branches/space_mapping_refactor/lib/arg_check.py branches/space_mapping_refactor/lib/xml.py branches/space_mapping_refactor/pipe_control/interatomic.py branches/space_mapping_refactor/pipe_control/minimise.py branches/space_mapping_refactor/pipe_control/pcs.py branches/space_mapping_refactor/pipe_control/rdc.py branches/space_mapping_refactor/pipe_control/structure/main.py branches/space_mapping_refactor/specific_analyses/n_state_model/api.py branches/space_mapping_refactor/specific_analyses/n_state_model/optimisation.py branches/space_mapping_refactor/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py branches/space_mapping_refactor/user_functions/interatom.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/space_mapping_refactor/lib/arg_check.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/lib/arg_check.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/lib/xml.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/lib/xml.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/pipe_control/interatomic.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/pipe_control/interatomic.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/pipe_control/minimise.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/pipe_control/minimise.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/pipe_control/pcs.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/pipe_control/pcs.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/pipe_control/rdc.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/pipe_control/rdc.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/pipe_control/structure/main.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/pipe_control/structure/main.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/specific_analyses/n_state_model/api.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/specific_analyses/n_state_model/api.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/specific_analyses/n_state_model/optimisation.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/specific_analyses/n_state_model/optimisation.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py?rev=26357&r1=26356&r2=26357&view=diff Modified: branches/space_mapping_refactor/user_functions/interatom.py URL: http://svn.gna.org/viewcvs/relax/branches/space_mapping_refactor/user_functions/interatom.py?rev=26357&r1=26356&r2=26357&view=diff