Author: bugman Date: Wed Jan 23 17:48:04 2013 New Revision: 18276 URL: http://svn.gna.org/viewcvs/relax?rev=18276&view=rev Log: Merged revisions 18260-18274 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r18260 | bugman | 2013-01-22 20:13:33 +0100 (Tue, 22 Jan 2013) | 12 lines Clean up of some of the logic in N-state model analysis specific code. The following methods have been added: _opt_tensor(), _opt_uses_align_data(), _opt_uses_pcs(), _opt_uses_rdc() These are used through the class to determine what is needed for or used during optimisation, making a lot of checking code more consistent (hence removing latent bugs). ........ r18261 | bugman | 2013-01-22 21:47:41 +0100 (Tue, 22 Jan 2013) | 3 lines Added some more checks to the metal_pos_opt.py N-state model system test script. ........ r18262 | bugman | 2013-01-22 23:07:02 +0100 (Tue, 22 Jan 2013) | 10 lines First attempt at implementing the paramagnetic centre position gradient in the N-state model. This will be used for faster optimisation of the lanthanide position. Two new functions have been added: maths_fns.pcs.ave_pcs_tensor_ddeltaij_dc() maths_fns.pcs.pcs_constant_grad() These are used by the dfunc_*() methods of the N-state model target function class. ........ r18263 | bugman | 2013-01-23 10:49:15 +0100 (Wed, 23 Jan 2013) | 9 lines Major code simplification of the N-state model target functions. The func_tensor_opt(), dfunc_tensor_opt(), and d2func_tensor_opt() methods have been merged with the func_population(), dfunc_population(), and d2func_population() methods into the new func_standard(), dfunc_standard(), and d2func_standard() methods. This halves the amount of code required to be maintained and debugged. For the merger, the new probs_fixed class instance variable has been created to determine when the probabilities need to be unpacked from the parameter vector. ........ r18264 | bugman | 2013-01-23 10:50:15 +0100 (Wed, 23 Jan 2013) | 3 lines Removed the unused parameter scaling in the N-state model gradient and Hessian target functions. ........ r18265 | bugman | 2013-01-23 11:08:10 +0100 (Wed, 23 Jan 2013) | 5 lines Added a RelaxError to the N-state model Hessian for the optimisation of the paramagnetic position. This is because these equations are not derived or coded yet. ........ r18266 | bugman | 2013-01-23 11:21:27 +0100 (Wed, 23 Jan 2013) | 5 lines The probabilities and paramagnetic position can now be simultaneously in the N-state model. Such a combination would have previously failed to unpack the parameters correctly. ........ r18267 | bugman | 2013-01-23 16:09:34 +0100 (Wed, 23 Jan 2013) | 5 lines Expanded the N-state model target function func_standard() docstring to include the xi derivative. This is the partial derivative with respect to the paramagnetic centre position. ........ r18268 | bugman | 2013-01-23 16:10:21 +0100 (Wed, 23 Jan 2013) | 3 lines Bug fix for the N-state model target functions - now copies of the gradient and Hessian are returned. ........ r18269 | bugman | 2013-01-23 16:11:51 +0100 (Wed, 23 Jan 2013) | 5 lines Bug fix for the N-state model optimisation of populations and paramagnetic position. The gradient from dfunc_standard() is now correctly calculated when both are optimised. ........ r18270 | bugman | 2013-01-23 16:15:15 +0100 (Wed, 23 Jan 2013) | 3 lines Comment fixes in the ave_pcs_tensor_ddeltaij_dc() and pcs_constant_grad() functions. ........ r18271 | bugman | 2013-01-23 16:16:39 +0100 (Wed, 23 Jan 2013) | 6 lines Bug fix for the calculation of the PCS gradient with respect to the paramagnetic coordinates. This is in the ave_pcs_tensor_ddeltaij_dc() function - the gradient needs to be converted back to the Angstrom units of the paramagnetic position parameters. ........ r18272 | bugman | 2013-01-23 16:22:53 +0100 (Wed, 23 Jan 2013) | 5 lines Constraints are now allowed for the paramagnetic position optimisation in the N-state model. This is because the gradients are implemented and functional. ........ r18273 | bugman | 2013-01-23 16:34:03 +0100 (Wed, 23 Jan 2013) | 6 lines Fix for the assembly of the N-state model linear constraints. These were not set up correctly when the populations and paramagnetic position are optimised together. ........ r18274 | bugman | 2013-01-23 16:48:37 +0100 (Wed, 23 Jan 2013) | 5 lines Modified the N-state model metal_pos_opt.py system test script. This is to test optimisation with the new paramagnetic position gradients. ........ Modified: branches/frame_order_testing/ (props changed) branches/frame_order_testing/maths_fns/n_state_model.py branches/frame_order_testing/maths_fns/pcs.py branches/frame_order_testing/specific_fns/n_state_model.py branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py [This mail would be too long, it was shortened to contain the URLs only.] Modified: branches/frame_order_testing/maths_fns/n_state_model.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/n_state_model.py?rev=18276&r1=18275&r2=18276&view=diff Modified: branches/frame_order_testing/maths_fns/pcs.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/pcs.py?rev=18276&r1=18275&r2=18276&view=diff Modified: branches/frame_order_testing/specific_fns/n_state_model.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/n_state_model.py?rev=18276&r1=18275&r2=18276&view=diff Modified: branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py?rev=18276&r1=18275&r2=18276&view=diff