r25176 - /trunk/auto_analyses/relax_disp.py -- August 21, 2014 - 17:07

Author: bugman
Date: Thu Aug 21 17:07:04 2014
New Revision: 25176

URL: http://svn.gna.org/viewcvs/relax?rev=25176&view=rev
Log:
Added the r1_fit argument to the relaxation dispersion auto-analysis.

When this is True, the relax_disp.r1_fit user function will be called to turn 
R1 parameter fitting
on.


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=25176&r1=25175&r2=25176&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py   (original)
+++ trunk/auto_analyses/relax_disp.py   Thu Aug 21 17:07:04 2014
@@ -51,7 +51,7 @@
     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, exp_mc_sim_num=None, 
modsel='AIC', pre_run_dir=None, optimise_r2eff=False, insignificance=0.0, 
numeric_only=False, mc_sim_all_models=False, eliminate=True, 
set_grid_r20=False):
+    def __init__(self, pipe_name=None, pipe_bundle=None, results_dir=None, 
models=[MODEL_R2EFF], grid_inc=11, mc_sim_num=500, exp_mc_sim_num=None, 
modsel='AIC', pre_run_dir=None, optimise_r2eff=False, insignificance=0.0, 
numeric_only=False, mc_sim_all_models=False, eliminate=True, 
set_grid_r20=False, r1_fit=False):
         """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.
@@ -84,6 +84,7 @@
         @type eliminate:                    bool
         @keyword set_grid_r20:              A flag which if True will set 
the grid R20 values from the minimum R2eff values through the 
r20_from_min_r2eff user function. This will speed up the grid search with a 
factor GRID_INC^(Nr_spec_freq). For a CPMG experiment with two fields and 
standard GRID_INC=21, the speed-up is a factor 441.
         @type set_grid_r20:                 bool
+        @keyword r1_fit:                    A flag which if True will 
activate R1 parameter fitting via relax_disp.r1_fit for the models that 
support it.  If False, then the relax_disp.r1_fit user function will not be 
called.
         """
 
         # Printout.
@@ -112,6 +113,7 @@
         self.numeric_only = numeric_only
         self.mc_sim_all_models = mc_sim_all_models
         self.eliminate = eliminate
+        self.r1_fit = r1_fit
 
         # No results directory, so default to the current directory.
         if not self.results_dir:
@@ -529,6 +531,11 @@
         if MODEL_R2EFF in self.models:
             self.error_analysis()
 
+        # R1 parameter fitting.
+        if self.r1_fit:
+            subtitle(file=sys.stdout, text="R1 parameter optimisation 
activation", prespace=3)
+            self.interpreter.relax_disp.r1_fit(fit=self.r1_fit)
+
         # Loop over the models.
         self.model_pipes = []
         for model in self.models: