Author: bugman Date: Mon Aug 25 17:10:57 2014 New Revision: 25251 URL: http://svn.gna.org/viewcvs/relax?rev=25251&view=rev Log: Turned off the optimisation constraints for the 'R2eff' model in the dispersion auto-analysis.
This follows from http://thread.gmane.org/gmane.science.nmr.relax.scm/22977/focus=6829. This model does not require constraints at all, and the constraints only cause the optimisation to take 10x longer to complete. Therefore the constraint flag has been set to False for the model. Modified: trunk/auto_analyses/relax_disp.py Modified: trunk/auto_analyses/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=25251&r1=25250&r2=25251&view=diff ============================================================================== --- trunk/auto_analyses/relax_disp.py (original) +++ trunk/auto_analyses/relax_disp.py Mon Aug 25 17:10:57 2014 @@ -420,9 +420,12 @@ if is_r1_optimised(model=model): self.interpreter.value.set(param='r1', index=None) - # Minimise. + # 'R2eff' model minimisation flags. do_minimise = False if model == MODEL_R2EFF: + # The constraints flag. + constraints = False + # Check if all spins contains 'r2eff and it associated error. has_r2eff = False @@ -447,12 +450,14 @@ elif not has_r2eff: do_minimise = True + # Dispersion model minimisation flags. else: do_minimise = True + constraints = True # Do the minimisation. if do_minimise: - self.interpreter.minimise.execute('simplex', func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations, constraints=True) + self.interpreter.minimise.execute('simplex', func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations, constraints=constraints) # Model elimination. if self.eliminate: _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
