r24567 - /branches/zooming_grid_search/pipe_control/minimise.py -- July 18, 2014 - 13:47

Author: bugman
Date: Fri Jul 18 13:47:59 2014
New Revision: 24567

URL: http://svn.gna.org/viewcvs/relax?rev=24567&view=rev
Log:
Implemented infrastructure in the grid_search user function in preparation 
for the zooming grid.

The grid search backend now calls the new grid_bounds() function.  This takes 
the lower and upper
bounds as arguments, uses the specific API to determine the per-model 
parameter grid search bounds,
and then returns a per model list of lower and upper bounds.  The specific 
API get_param_names() and
get_param_values() are called to obtain the current model parameter names and 
values, and then the
parameter names and model info are used in the new parameter object 
grid_lower() and grid_upper()
methods to obtain the bounds.  This shifts all of the grid search bounds 
logic out of the specific
analyses and into the grid search backend, so it should allow the specific 
analysis code to be
simplified.


Modified:
    branches/zooming_grid_search/pipe_control/minimise.py

Modified: branches/zooming_grid_search/pipe_control/minimise.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/zooming_grid_search/pipe_control/minimise.py?rev=24567&r1=24566&r2=24567&view=diff
==============================================================================
--- branches/zooming_grid_search/pipe_control/minimise.py       (original)
+++ branches/zooming_grid_search/pipe_control/minimise.py       Fri Jul 18 
13:47:59 2014
@@ -26,7 +26,7 @@
 from multi import Processor_box
 from pipe_control.mol_res_spin import return_spin, spin_loop
 from pipe_control import pipes
-from specific_analyses.api import return_api
+from specific_analyses.api import return_api, return_parameter_object
 from status import Status; status = Status()
 from user_functions.data import Uf_tables; uf_tables = Uf_tables()
 
@@ -80,6 +80,51 @@
 
     # Execute any queued commands.
     processor.run_queue()
+
+
+def grid_bounds(lower=None, upper=None):
+    """Determine the per-model grid bounds, allowing for the zooming grid 
search.
+
+    @keyword lower:     The lower bounds of the grid search which must be 
equal to the number of parameters in the model.
+    @type lower:        array of numbers
+    @keyword upper:     The upper bounds of the grid search which must be 
equal to the number of parameters in the model.
+    @type upper:        array of numbers
+    @return:            The per-model grid upper and lower bounds.  The 
first dimension of each structure corresponds to the model, the second the 
model parameters.
+    @rtype:             tuple of 2 lists of lists of float
+    """
+
+    # The specific analysis API object and parameter object.
+    api = return_api()
+    param_object = return_parameter_object()
+
+    # Initialise.
+    model_lower = []
+    model_upper = []
+
+    # Loop over the models.
+    for model_info in api.model_loop():
+        # The lower and upper bounds have been supplied by the user, so use 
those unmodified instead.
+        if lower != None or upper != None:
+            model_lower.append(lower)
+            model_upper.append(upper)
+            continue
+
+        # Print out the model title.
+        api.print_model_title(model_info)
+
+        # Get the parameter names and current values.
+        names = api.get_param_names(model_info)
+        values = api.get_param_values(model_info)
+
+        # Build the bounds.
+        model_lower.append([])
+        model_upper.append([])
+        for i in range(len(names)):
+            model_lower[-1].append(param_object.grid_lower(names[i], 
model_info=model_info))
+            model_upper[-1].append(param_object.grid_upper(names[i], 
model_info=model_info))
+
+    # Return the bounds.
+    return model_lower, model_upper
 
 
 def grid_search(lower=None, upper=None, inc=None, constraints=True, 
verbosity=1):
@@ -103,6 +148,9 @@
     # The specific analysis API object.
     api = return_api()
 
+    # Determine the model specific grid bounds, and allow for the zooming 
grid search.
+    model_lower, model_upper = grid_bounds(lower, upper)
+
     # Deselect spins lacking data:
     api.overfit_deselect()
 
@@ -121,7 +169,7 @@
                 status.mc_number = i
 
             # Optimisation.
-            api.grid_search(lower=lower, upper=upper, inc=inc, 
constraints=constraints, verbosity=verbosity-1, sim_index=i)
+            api.grid_search(lower=model_lower, upper=model_upper, inc=inc, 
constraints=constraints, verbosity=verbosity-1, sim_index=i)
 
             # Print out.
             if verbosity and not processor.is_queued():
@@ -135,7 +183,7 @@
 
     # Grid search.
     else:
-        api.grid_search(lower=lower, upper=upper, inc=inc, 
constraints=constraints, verbosity=verbosity)
+        api.grid_search(lower=model_lower, upper=model_upper, inc=inc, 
constraints=constraints, verbosity=verbosity)
 
     # Execute any queued commands.
     processor.run_queue()