Author: bugman Date: Fri Sep 19 18:29:51 2014 New Revision: 25927 URL: http://svn.gna.org/viewcvs/relax?rev=25927&view=rev Log: Updated the frame order auto-analysis to call the new frame_order.simulate user function. Although not implemented yet, this allows the user function to create the simulation PDB file in the future. Modified: trunk/auto_analyses/frame_order.py Modified: trunk/auto_analyses/frame_order.py URL: http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/frame_order.py?rev=25927&r1=25926&r2=25927&view=diff ============================================================================== --- trunk/auto_analyses/frame_order.py (original) +++ trunk/auto_analyses/frame_order.py Fri Sep 19 18:29:51 2014 @@ -406,8 +406,9 @@ # The results file already exists, so read its contents instead. if self.read_results(model=model, pipe_name=self.pipe_name_dict[model]): - # The PDB representation of the model (in case this was not completed correctly). + # The PDB representation of the model and the pseudo-Brownian dynamics simulation (in case this was not completed correctly). self.interpreter.frame_order.pdb_model(dir=self.results_dir+model, force=True) + self.interpreter.frame_order.simulate(dir=self.results_dir+model, force=True) # Nothing more to do. return @@ -445,8 +446,9 @@ # Save the results. self.interpreter.results.write(dir=self.results_dir+model, force=True) - # The PDB representation of the model. + # The PDB representation of the model and the pseudo-Brownian dynamics simulation. self.interpreter.frame_order.pdb_model(dir=self.results_dir+model, force=True) + self.interpreter.frame_order.simulate(dir=self.results_dir+model, force=True) def print_results(self): @@ -564,8 +566,9 @@ if model != 'final' and model != cdp.model: raise RelaxError("The model '%s' does not match the model '%s' of the current data pipe." % (model, cdp.model)) - # The PDB representation of the model. + # The PDB representation of the model and the pseudo-Brownian dynamics simulation. self.interpreter.frame_order.pdb_model(dir=self.results_dir+model, force=True) + self.interpreter.frame_order.simulate(dir=self.results_dir+model, force=True) # Create the visualisation script. subsection(file=sys.stdout, text="Creating a PyMOL visualisation script.")