r21857 - /trunk/auto_analyses/relax_disp.py -- December 07, 2013 - 17:54

Author: bugman
Date: Sat Dec  7 17:54:12 2013
New Revision: 21857

URL: http://svn.gna.org/viewcvs/relax?rev=21857&view=rev
Log:
Introduced the eliminate argument for the dispersion auto-analysis.

This flag allows model and Monte Carlo simulation elimination to be 
deactivated.


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=21857&r1=21856&r2=21857&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py (original)
+++ trunk/auto_analyses/relax_disp.py Sat Dec  7 17:54:12 2013
@@ -47,7 +47,7 @@
     opt_func_tol = 1e-25
     opt_max_iterations = int(1e7)
 
-    def __init__(self, pipe_name=None, pipe_bundle=None, results_dir=None, 
models=[MODEL_R2EFF], grid_inc=11, mc_sim_num=500, modsel='AIC', 
pre_run_dir=None, insignificance=0.0, numeric_only=False, 
mc_sim_all_models=False):
+    def __init__(self, pipe_name=None, pipe_bundle=None, results_dir=None, 
models=[MODEL_R2EFF], grid_inc=11, mc_sim_num=500, modsel='AIC', 
pre_run_dir=None, insignificance=0.0, numeric_only=False, 
mc_sim_all_models=False, eliminate=True):
         """Perform a full relaxation dispersion analysis for the given list 
of models.
 
         @keyword pipe_name:         The name of the data pipe containing all 
of the data for the analysis.
@@ -72,6 +72,8 @@
         @type numeric_only:         bool
         @keyword mc_sim_all_models: A flag which if True will cause Monte 
Carlo simulations to be performed for each individual model.  Otherwise Monte 
Carlo simulations will be reserved for the final model.
         @type mc_sim_all_models:    bool
+        @keyword eliminate:         A flag which if True will enable the 
elimination of failed models and failed Monte Carlo simulations through the 
eliminate user function.
+        @type eliminate:            bool
         """
 
         # Printout.
@@ -323,7 +325,8 @@
         self.interpreter.minimise('simplex', func_tol=self.opt_func_tol, 
max_iter=self.opt_max_iterations, constraints=True)
 
         # Model elimination.
-        self.interpreter.eliminate()
+        if self.eliminate:
+            self.interpreter.eliminate()
 
         # Monte Carlo simulations.
         if self.mc_sim_all_models or len(self.models) < 2 or model == 
'R2eff':
@@ -331,7 +334,8 @@
             self.interpreter.monte_carlo.create_data()
             self.interpreter.monte_carlo.initial_values()
             self.interpreter.minimise('simplex', func_tol=self.opt_func_tol, 
max_iter=self.opt_max_iterations, constraints=True)
-            self.interpreter.eliminate()
+            if self.eliminate:
+                self.interpreter.eliminate()
             self.interpreter.monte_carlo.error_analysis()
 
 
@@ -435,7 +439,8 @@
                 self.interpreter.monte_carlo.create_data()
                 self.interpreter.monte_carlo.initial_values()
                 self.interpreter.minimise('simplex', 
func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations, 
constraints=True)
-                self.interpreter.eliminate()
+                if self.eliminate:
+                    self.interpreter.eliminate()
                 self.interpreter.monte_carlo.error_analysis()
 
             # Writing out the final results.