r4687 - /1.3/specific_fns/model_free/model_free.py -- January 13, 2008 - 18:50

Author: bugman
Date: Sun Jan 13 18:43:26 2008
New Revision: 4687

URL: http://svn.gna.org/viewcvs/relax?rev=4687&view=rev
Log:
Cleaned up the code of the overfit_deselect() model-free method.


Modified:
    1.3/specific_fns/model_free/model_free.py

Modified: 1.3/specific_fns/model_free/model_free.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/model_free.py?rev=4687&r1=4686&r2=4687&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/model_free.py (original)
+++ 1.3/specific_fns/model_free/model_free.py Sun Jan 13 18:43:26 2008
@@ -2590,34 +2590,31 @@
         if not exists_mol_res_spin_data():
             raise RelaxNoSequenceError
 
+        # Alias the current data pipe.
+        cdp = relax_data_store[relax_data_store.current_pipe]
+
+        # Is structural data required?
+        need_vect = 0
+        if hasattr(cdp, 'diff') and (cdp.diff.type == 'spheroid' or 
cdp.diff.type == 'ellipsoid'):
+            need_vect = 1
+
         # Loop over the sequence.
         for spin in spin_loop():
-            # Skip unselected data:
-            if not spin.select:
-                continue
-
-            # Check for data structure.
+            # Relaxation data must exist!
             if not hasattr(spin, 'relax_data'):
                 spin.select = 0
-                continue
-
-            # Require 3 or more data points
-            if len(spin.relax_data) < 3:
+
+            # Require 3 or more relaxation data points.
+            elif len(spin.relax_data) < 3:
                 spin.select = 0
-                continue
-
-            # Require at least as many data points as params to prevent 
over-fitting
-            if hasattr(spin, 'params'):
-                if len(spin.params) > len(spin.relax_data):
-                    spin.select = 0
-                    continue
-
-            # Test for structural data if required
-            if hasattr(relax_data_store, 'diff') and 
relax_data_store.diff.has_key(run):
-                if relax_data_store.diff[run].type == 'spheroid' or 
relax_data_store.diff[run].type == 'ellipsoid':
-                    if not hasattr(spin, 'xh_vect'):
-                        spin.select = 0
-                        continue
+
+            # Require at least as many data points as params to prevent 
over-fitting.
+            elif hasattr(spin, 'params') and len(spin.params) > 
len(spin.relax_data):
+                spin.select = 0
+
+            # Test for structural data if required.
+            elif not hasattr(spin, 'xh_vect'):
+                spin.select = 0
 
 
     def read_columnar_col_numbers(self, header):