r25333 - /trunk/auto_analyses/relax_disp.py -- August 27, 2014 - 13:22

Author: tlinnet
Date: Wed Aug 27 13:22:43 2014
New Revision: 25333

URL: http://svn.gna.org/viewcvs/relax?rev=25333&view=rev
Log:
Set the constraints=False, when doing Monte-Carlo simulations for R2eff.

This is to speed-up the Monte-Carlo simulations by a factor X10, when 
estimating the error for R2eff.

task #7822(https://gna.org/task/index.php?7822): Implement user function to 
estimate R2eff and associated errors for exponential curve fitting.

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=25333&r1=25332&r2=25333&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py   (original)
+++ trunk/auto_analyses/relax_disp.py   Wed Aug 27 13:22:43 2014
@@ -466,6 +466,9 @@
         # Monte Carlo simulations.
         do_monte_carlo = False
         if model == MODEL_R2EFF:
+            # The constraints flag.
+            constraints = False
+
             # Skip optimisation, if 'r2eff' + 'r2eff_err' is present and 
flag for forcing optimisation is not raised.
             if has_r2eff and not self.optimise_r2eff:
                 pass
@@ -479,6 +482,8 @@
                 do_monte_carlo = True
 
         elif self.mc_sim_all_models or len(self.models) < 2:
+            # The constraints flag.
+            constraints = True
             do_monte_carlo = True
 
         # Do Monte Carlo simulations.
@@ -489,7 +494,7 @@
                 self.interpreter.monte_carlo.setup(number=self.mc_sim_num)
             self.interpreter.monte_carlo.create_data()
             self.interpreter.monte_carlo.initial_values()
-            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)
             if self.eliminate:
                 self.interpreter.eliminate()
             self.interpreter.monte_carlo.error_analysis()