Author: bugman Date: Tue Aug 26 17:49:16 2014 New Revision: 25300 URL: http://svn.gna.org/viewcvs/relax?rev=25300&view=rev Log: Major bugfix for the frame order auto-analysis. The algorithm of using a PCS data subset of a few selected residues to find an initial parameter estimate followed by using all PCS data was badly implemented. The use of the PCS subset caused most spin systems to be deselected, however they remained deselected once all data was being used. So the result was that only the spin subset was ever being used in the analysis. Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=25300&r1=25299&r2=25300&view=diff ============================================================================== --- branches/frame_order_cleanup/auto_analyses/frame_order.py (original) +++ branches/frame_order_cleanup/auto_analyses/frame_order.py Tue Aug 26 17:49:16 2014 @@ -44,6 +44,7 @@ from lib.io import open_write_file from lib.order.order_parameters import iso_cone_theta_to_S from lib.text.sectioning import section, subsection, title +from pipe_control.mol_res_spin import return_spin, spin_loop from pipe_control.pipes import get_pipe from pipe_control.structure.mass import pipe_centre_of_mass from prompt.interpreter import Interpreter @@ -536,6 +537,17 @@ # Copy the PCS data. self.interpreter.pcs.copy(pipe_from=self.data_pipe_full, pipe_to=self.pipe_name_dict[model]) + # Reset the selection status. + for spin, spin_id in spin_loop(return_id=True, skip_desel=False): + # Get the spin from the original pipe. + spin_orig = return_spin(spin_id=spin_id, pipe=self.data_pipe_full) + print spin_id + print spin_orig + print spin + + # Reset the spin selection. + spin.select = spin_orig.select + # Minimise (for the full data set). opt = self.opt_full for i in opt.loop_min():