r25175 - /trunk/gui/analyses/auto_relax_disp.py -- August 21, 2014 - 17:05

Author: bugman
Date: Thu Aug 21 17:05:48 2014
New Revision: 25175

URL: http://svn.gna.org/viewcvs/relax?rev=25175&view=rev
Log:
Added the R1 parameter fitting GUI element to the dispersion GUI tab.

This is a simple Boolean toggle element that allows the R1 optimisation to be 
turned on.  The value
is passed into the auto-analysis.


Modified:
    trunk/gui/analyses/auto_relax_disp.py

Modified: trunk/gui/analyses/auto_relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/gui/analyses/auto_relax_disp.py?rev=25175&r1=25174&r2=25175&view=diff
==============================================================================
--- trunk/gui/analyses/auto_relax_disp.py       (original)
+++ trunk/gui/analyses/auto_relax_disp.py       Thu Aug 21 17:05:48 2014
@@ -114,6 +114,7 @@
             ds.relax_gui.analyses[data_index].pipe_bundle = pipe_bundle
 
             # Initialise the variables.
+            ds.relax_gui.analyses[data_index].r1_fit = False
             ds.relax_gui.analyses[data_index].numeric_only = False
             ds.relax_gui.analyses[data_index].grid_inc = None
             ds.relax_gui.analyses[data_index].mc_sim_num = None
@@ -286,6 +287,9 @@
             if model != MODEL_NOREX and model in MODEL_LIST_R1RHO and not 
has_r1rho_exp_type():
                 model_mismatch.append([model, 'R1rho'])
 
+        # The R1 parameter fitting flag.
+        data.r1_fit = self.r1_fit.GetValue()
+
         # The numeric only solution.
         data.numeric_only = self.numeric_only.GetValue()
 
@@ -352,6 +356,10 @@
         # Add the dispersion models GUI element, with spacing.
         self.model_field = Disp_model_list(self, box)
         self.model_field.set_value(self.data.disp_models)
+
+        # R1 parameter optimisation.
+        tooltip = "Toggle the optimisation of the off-resonance R1 
parameter.\n\nThis allows the optimisation of R1 values to be turned on an 
off for the relaxation dispersion dispersion models.  If turned off, the 
current values of R1 will be fixed.  Otherwise the R1 values will be added to 
the model parameter set.  For models which do not support the R1 parameter 
for off-resonance effects, this setting will have no effect."
+        self.r1_fit = Boolean_ctrl(box, self, text="R1 parameter 
optimisation:", default=False, tooltip=tooltip, width_text=self.width_text, 
width_button=self.width_button, spacer=self.spacer_horizontal)
 
         # The numeric only solution.
         tooltip = "The class of models to use in the final model 
selection.\n\nThe default of False allows all dispersion models to be 
compared for statistical significance in the analysis (no exchange, the 
analytic models and the numeric models).  The value of True will activate a 
pure numeric solution - the analytic models will be optimised, as they are 
very useful for replacing the grid search for the numeric models, but the 
final model selection will not include them."
@@ -596,6 +604,12 @@
         @keyword upload:    A flag which if True will cause the frame to 
send data to the relax data store.  If False, data will be downloaded from 
the relax data store to update the frame.
         @type upload:       bool
         """
+
+        # The R1 parameter fitting flag.
+        if upload:
+            self.data.r1_fit = self.r1_fit.GetValue()
+        elif hasattr(self.data, 'r1_fit'):
+            self.r1_fit.SetValue(bool(self.data.r1_fit))
 
         # The numeric solution only flag.
         if upload:
@@ -699,7 +713,7 @@
         Relax_disp.opt_max_iterations = self.data.opt_max_iterations
 
         # Execute.
-        Relax_disp(pipe_name=self.data.pipe_name, 
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir, 
models=self.data.models, grid_inc=self.data.inc, 
mc_sim_num=self.data.mc_sim_num, pre_run_dir=self.data.pre_run_dir, 
mc_sim_all_models=self.data.mc_sim_all_models, 
insignificance=self.data.insignificance, numeric_only=self.data.numeric_only)
+        Relax_disp(pipe_name=self.data.pipe_name, 
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir, 
models=self.data.models, grid_inc=self.data.inc, 
mc_sim_num=self.data.mc_sim_num, pre_run_dir=self.data.pre_run_dir, 
mc_sim_all_models=self.data.mc_sim_all_models, 
insignificance=self.data.insignificance, numeric_only=self.data.numeric_only, 
r1_fit=self.data.r1_fit)
 
         # Alias the relax data store data.
         data = ds.relax_gui.analyses[self.data_index]