Author: bugman Date: Sat Feb 23 10:04:30 2013 New Revision: 18569 URL: http://svn.gna.org/viewcvs/relax?rev=18569&view=rev Log: The grid search setup in the frame order auto-analysis now supports the pivot point optimisation. The grid search increments method custom_grid_incs() did not take pivot point optimisation into account. Now it says that no grid search over these parameters should be performed. Modified: branches/frame_order_testing/auto_analyses/frame_order.py Modified: branches/frame_order_testing/auto_analyses/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/auto_analyses/frame_order.py?rev=18569&r1=18568&r2=18569&view=diff ============================================================================== --- branches/frame_order_testing/auto_analyses/frame_order.py (original) +++ branches/frame_order_testing/auto_analyses/frame_order.py Sat Feb 23 10:04:30 2013 @@ -209,39 +209,49 @@ @param model: The frame order model. @type model: str - """ + @return: The list of increment values. + @rtype: list of int and None + """ + + # Initialise the structure. + incs = [] + if hasattr(cdp, 'pivot_fixed') and not cdp.pivot_fixed: + incs += [None, None, None] # The rotor model. if model == 'rotor': - return [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc] + incs += [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc] # The free rotor model. if model == 'free rotor': - return [None, None, self.grid_inc, self.grid_inc] + incs += [None, None, self.grid_inc, self.grid_inc] # The torsionless isotropic cone model. if model == 'iso cone, torsionless': - return [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc] + incs += [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc] # The free rotor isotropic cone model. if model == 'iso cone, free rotor': - return [None, None, None, None, self.grid_inc] + incs += [None, None, None, None, self.grid_inc] # The isotropic cone model. if model == 'iso cone': - return [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, None] + incs += [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, None] # The torsionless pseudo-elliptic cone model. if model == 'pseudo-ellipse, torsionless': - return [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, self.grid_inc, None] + incs += [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, self.grid_inc, None] # The free rotor pseudo-elliptic cone model. if model == 'pseudo-ellipse, free rotor': - return [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, self.grid_inc, None] + incs += [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, self.grid_inc, None] # The pseudo-elliptic cone model. if model == 'pseudo-ellipse': - return [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, self.grid_inc, None, None] + incs += [None, None, None, self.grid_inc, self.grid_inc, self.grid_inc, self.grid_inc, None, None] + + # Return the increment list. + return incs def nested_params(self, model):