Re: r24948 - /branches/R1_fitting/auto_analyses/relax_disp.py -- August 18, 2014

This is a much cleaner logic!  I would suggest improving the comment:

# If this is the final model selection round, check which models have
been tested.

to:

# If this is the final model selection round, find which models have
been optimised.

And to simplify the code, spin.model does not need to aliased as
spin_model.  You could also set models_tested to the model in
write_results() when it is not the final round and remove the model
argument from the write_results_test() method.

Cheers,

Edward



On 5 August 2014 13:52,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Tue Aug  5 13:52:21 2014
New Revision: 24948

URL: http://svn.gna.org/viewcvs/relax?rev=24948&view=rev
Log:
Added function to auto_analysis, to test if it give meaning to write and 
plot out the parameter.

sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation 
rate for the off-resonance R1rho relaxation dispersion models.

Modified:
    branches/R1_fitting/auto_analyses/relax_disp.py

Modified: branches/R1_fitting/auto_analyses/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/auto_analyses/relax_disp.py?rev=24948&r1=24947&r2=24948&view=diff
==============================================================================
--- branches/R1_fitting/auto_analyses/relax_disp.py     (original)
+++ branches/R1_fitting/auto_analyses/relax_disp.py     Tue Aug  5 13:52:21 
2014
@@ -563,6 +563,18 @@
         # Printout.
         section(file=sys.stdout, text="Results writing", prespace=2)

+        # If this is the final model selection round, check which models 
have been tested.
+        if model == None:
+            models_tested = []
+            for spin, spin_id in spin_loop(return_id=True, 
skip_desel=True):
+                spin_model = spin.model
+
+                # Add to list, if not in already.
+                if spin_model not in models_tested:
+                    models_tested.append(spin_model)
+        else:
+            models_tested = None
+
         # Exponential curves.
         if model == 'R2eff' and has_exponential_exp_type():
             
self.interpreter.relax_disp.plot_exp_curves(file='intensities.agr', 
dir=path, force=True)    # Average peak intensities.
@@ -620,11 +632,8 @@
             self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='r1_fit', file='r1_fit.agr', dir=path, force=True)

         # The pA and pB parameters.
-        if model in [None] + MODEL_PARAM_PA:
-            self.interpreter.value.write(param='pA', file='pA.out', 
dir=path, force=True)
-            self.interpreter.value.write(param='pB', file='pB.out', 
dir=path, force=True)
-            self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='pA', file='pA.agr', dir=path, force=True)
-            self.interpreter.grace.write(x_data_type='res_num', 
y_data_type='pB', file='pB.agr', dir=path, force=True)
+        self.write_results_test(path=path, model=model, 
models_tested=models_tested, param='pA', model_param_list=MODEL_PARAM_PA)
+        self.write_results_test(path=path, model=model, 
models_tested=models_tested, param='pB', model_param_list=MODEL_PARAM_PA)

         # The pC parameter.
         if model in [None] + MODEL_PARAM_PB:
@@ -703,3 +712,38 @@
         # Finally save the results.  This is last to allow the 
continuation of an interrupted analysis while ensuring that all results 
files have been created.
         self.interpreter.results.write(file='results', dir=path, 
force=True)

+
+    def write_results_test(self, path=None, model=None, 
models_tested=None, param=None, model_param_list=None):
+        """Create a set of results, text and Grace files for the current 
data pipe.
+
+        @keyword path:              The directory to place the files into.
+        @type path:                 str
+        @keyword model:             The model tested.
+        @type path:                 None or str
+        @keyword model_tested:      List of models tested, if the pipe is 
final.
+        @type model_tested:         None or list of str.
+        @keyword param:             The param to write out.
+        @type param:                None or list of str.
+        @keyword model_param_list:  The list of models which support the 
parameter.
+        @type model_param_list:     list of str
+        """
+
+        # If the model is in the list of models which support the 
parameter.
+        write_result = False
+        if model != None and model in model_param_list:
+            write_result = True
+
+        # If this is the final pipe, then check if the model has been 
tested at any time.
+        elif model == None:
+            # Loop through all tested models.
+            for model_tested in models_tested:
+                # If one of the models tested has a parameter which belong 
in the list of models which support the parameter, then write it out.
+                if model_tested in model_param_list:
+                    # Set flag to write out, and then break
+                    write_result = True
+                    break
+
+        # Write results if some of the models supports the parameter.
+        if write_result:
+            self.interpreter.value.write(param=param, file='%s.out'%param, 
dir=path, force=True)
+            self.interpreter.grace.write(x_data_type='res_num', 
y_data_type=param, file='%s.agr'%param, dir=path, force=True)


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Re: r24948 - /branches/R1_fitting/auto_analyses/relax_disp.py

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