r27838 - /trunk/auto_analyses/relax_disp_repeat_cpmg.py -- May 27, 2015 - 03:09

Author: tlinnet
Date: Wed May 27 03:09:44 2015
New Revision: 27838

URL: http://svn.gna.org/viewcvs/relax?rev=27838&view=rev
Log:
Adding option to minimise class function, to perform monte carlo error 
analysis.

Task #7826 (https://gna.org/task/?7826): Write an python class for the 
repeated analysis of dispersion data.

Modified:
    trunk/auto_analyses/relax_disp_repeat_cpmg.py

Modified: trunk/auto_analyses/relax_disp_repeat_cpmg.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp_repeat_cpmg.py?rev=27838&r1=27837&r2=27838&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp_repeat_cpmg.py       (original)
+++ trunk/auto_analyses/relax_disp_repeat_cpmg.py       Wed May 27 03:09:44 
2015
@@ -781,7 +781,7 @@
             print("Clustered spins are:", cdp.clustering)
 
 
-    def minimise_execute(self, verbosity=1, methods=None, model=None, 
model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, 
force=False):
+    def minimise_execute(self, verbosity=1, methods=None, model=None, 
model_from=None, analysis=None, analysis_from=None, list_glob_ini=None, 
force=False, mc_err_analysis=False):
         """Use value.set on all pipes."""
 
         # Set default
@@ -825,6 +825,10 @@
 
                 # Do the minimisation.
                 self.interpreter.minimise.execute(min_algor=self.min_algor, 
func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations, 
constraints=self.constraints, scaling=True, verbosity=verbosity)
+
+                # Do Monte-Carlo error analysis
+                if mc_err_analysis:
+                    self.interpreter.monte_carlo.error_analysis()
 
                 # Save results, and store the current settings dic to pipe.
                 cdp.settings = self.settings
@@ -2666,7 +2670,7 @@
             plt.show()
 
 
-    def write_results(self, method=None, model=None, analysis=None, 
list_glob_ini=None, selection=None):
+    def write_results(self, method=None, model=None, analysis=None, 
list_glob_ini=None, selection=None, write_disp=True):
 
         for glob_ini in list_glob_ini:
             # Check previous, and get the pipe name.
@@ -2686,9 +2690,10 @@
             path = self.results_dir+sep+model_path+sep+analysis_path
 
             # Dispersion curves.
-            path_disp = path+sep+"disp_curves"+sep+method+sep+str(glob_ini)
-            self.interpreter.relax_disp.plot_disp_curves(dir=path_disp, 
force=True)
-            self.interpreter.relax_disp.write_disp_curves(dir=path_disp, 
force=True)
+            if write_disp:
+                path_disp = 
path+sep+"disp_curves"+sep+method+sep+str(glob_ini)
+                self.interpreter.relax_disp.plot_disp_curves(dir=path_disp, 
force=True)
+                self.interpreter.relax_disp.write_disp_curves(dir=path_disp, 
force=True)
 
             # The selected models for the final run.
             self.interpreter.value.write(param='model', file='model.out', 
dir=path, force=True)
@@ -2815,6 +2820,58 @@
         chmod(file_path, S_IRWXU|S_IRGRP|S_IROTH)
 
 
+    def create_mc_data(self, number=500, distribution="measured", 
fixed_error=None, methods=None, model=None, model_from=None, analysis=None, 
analysis_from=None, list_glob_ini=None, force=False):
+        """Create MC data."""
+
+        # Set default
+        if model_from == None:
+            model_from = model
+        if analysis_from == None:
+            analysis_from = analysis
+
+        # Loop over the methods.
+        for method in methods:
+            # Change the self key.
+            self.set_self(key='method', value=method)
+
+            # Loop over the glob ini:
+            for glob_ini in list_glob_ini:
+                # Check previous, and get the pipe name.
+                found_pipe, pipe_name, resfile, path = 
self.check_previous_result(method=self.method, model=model, 
analysis=analysis, glob_ini=glob_ini, bundle=self.method)
+
+                # Try from analysis
+                if not found_pipe:
+                    # Check previous, and get the pipe name.
+                    found_analysis, pipe_name, resfile, path = 
self.check_previous_result(method=self.method, model=model, 
analysis=analysis_from, glob_ini=glob_ini, bundle=self.method)
+
+                # Print
+                subtitle(file=sys.stdout, text="MC data for pipe='%s'" % 
(pipe_name), prespace=3)
+
+                # Select the model.
+                self.interpreter.relax_disp.select_model(model)
+
+                # Create data
+                self.interpreter.monte_carlo.setup(number=number)
+                
self.interpreter.monte_carlo.create_data(distribution=distribution, 
fixed_error=fixed_error)
+                self.interpreter.monte_carlo.initial_values()
+
+                # Save results, and store the current settings dic to pipe.
+                cdp.settings = self.settings
+
+                # Define new pipe names.
+                pipe_name = self.name_pipe(method=self.method, model=model, 
analysis=analysis, glob_ini=glob_ini)
+                resfile = pipe_name.replace(" ", "_")
+                model_path = model.replace(" ", "_")
+                path = self.results_dir+sep+model_path
+
+                if found_pipe and not force:
+                    file_path = get_file_path(file_name=resfile, dir=path)
+                    text = "The file '%s' already exists.  Set the force 
flag to True to overwrite." % (file_path)
+                    warn(RelaxWarning(text))
+                else:
+                    self.interpreter.results.write(file=resfile, dir=path, 
force=force)
+
+
     def interpreter_start(self):
         # Load the interpreter.
         self.interpreter = Interpreter(show_script=False, 
raise_relax_error=True)