r9256 - /1.3/data/diff_tensor.py -- July 21, 2009 - 16:59

Author: bugman
Date: Tue Jul 21 16:59:29 2009
New Revision: 9256

URL: http://svn.gna.org/viewcvs/relax?rev=9256&view=rev
Log:
Bug fixes for the diffusion tensor MC simulation data structure updating.

The MC simulation structures were not being updated at all!!!  This now 
works, allowing the
diffusion tensor PDB representation to be created.


Modified:
    1.3/data/diff_tensor.py

Modified: 1.3/data/diff_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/data/diff_tensor.py?rev=9256&r1=9255&r2=9256&view=diff
==============================================================================
--- 1.3/data/diff_tensor.py (original)
+++ 1.3/data/diff_tensor.py Tue Jul 21 16:59:29 2009
@@ -819,11 +819,39 @@
                     missing_dep = 1
                     break
 
+                # Get the object and place it into the 'deps' tuple.
+                deps.append(getattr(self, dep_name))
+
             # Only create the MC simulation object if its dependencies exist.
             if not missing_dep:
+                # The number of simulations.
+                num_sim = len(self.__dict__[update_if_set[0]+'_sim'])
+
                 # Initialise an empty array to store the MC simulation 
object elements (if it doesn't already exist).
                 if not target+'_sim' in self.__dict__:
-                    self.__dict__[target+'_sim'] = DiffTensorSimList(target, 
self)
+                    if param_name == 'Dr':
+                        "Initialising dict"
+                    self.__dict__[target+'_sim'] = DiffTensorSimList(target, 
self, elements=num_sim)
+
+                # Repackage the deps structure.
+                args = []
+                for i in range(num_sim):
+                    args.append(())
+                    for j in range(len(deps)):
+                        if type(deps[j]) == str:
+                            args[-1] = args[-1] + (deps[j],)
+                        else:
+                            args[-1] = args[-1] + (deps[j][i],)
+
+                # Loop over the sims.
+                for i in range(num_sim):
+                    # Calculate the value.
+                    value = fn(*args[i])
+
+                    # Set the attribute.
+                    self.__dict__[target+'_sim'][i] = value
+
+                print "New struct '%s': %s" % (target+'_sim', 
self.__dict__[target+'_sim'])
 
 
     def from_xml(self, diff_tensor_node):
@@ -865,16 +893,30 @@
 class DiffTensorSimList(ListType):
     """Empty data container for Monte Carlo simulation diffusion tensor 
data."""
 
-    def __init__(self, param_name, diff_element):
+    def __init__(self, param_name, diff_element, elements=None):
         """Initialise the Monte Carlo simulation parameter list.
 
         This function makes the parameter name and parent object accessible 
to the functions of this
         list object.
+
+        @param param_name:      The name of the parameter.
+        @type param_name:       str
+        @param diff_element:    The parent class.
+        @type diff_element:     DiffTensorData element
+        @keyword elements:      The optional number of elements to 
initialise the length of the list
+                                to.
+        @type elements:         None or int
         """
 
+        # Initialise.
         self.param_name = param_name
         self.diff_element = diff_element
 
+        # Initialise a length.
+        if elements:
+            for i in range(elements):
+                self.append(None)
+
 
     def __setitem__(self, index, value):
         """Set the value."""