r5176 - in /1.3/specific_fns/model_free: mf_minimise.py model_free.py -- March 23, 2008 - 13:14

Author: bugman
Date: Sun Mar 23 13:14:52 2008
New Revision: 5176

URL: http://svn.gna.org/viewcvs/relax?rev=5176&view=rev
Log:
Updated the model-free assemble_param_vector() to accept spin containers.


Modified:
    1.3/specific_fns/model_free/mf_minimise.py
    1.3/specific_fns/model_free/model_free.py

Modified: 1.3/specific_fns/model_free/mf_minimise.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/mf_minimise.py?rev=5176&r1=5175&r2=5176&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/mf_minimise.py (original)
+++ 1.3/specific_fns/model_free/mf_minimise.py Sun Mar 23 13:14:52 2008
@@ -846,14 +846,14 @@
             # Parameter vector and diagonal scaling.
             if min_algor == 'back_calc':
                 # Create the initial parameter vector.
-                param_vector = self.assemble_param_vector(index=index)
+                param_vector = self.assemble_param_vector(spin=spin)
 
                 # Diagonal scaling.
                 scaling_matrix = None
 
             else:
                 # Create the initial parameter vector.
-                param_vector = self.assemble_param_vector(index=index, 
sim_index=sim_index)
+                param_vector = self.assemble_param_vector(spin=spin, 
sim_index=sim_index)
 
                 # Diagonal scaling.
                 scaling_matrix = self.assemble_scaling_matrix(index=index, 
scaling=scaling)

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=5176&r1=5175&r2=5176&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/model_free.py (original)
+++ 1.3/specific_fns/model_free/model_free.py Sun Mar 23 13:14:52 2008
@@ -150,10 +150,14 @@
                 param_names = param_names + spin.params
 
 
-    def assemble_param_vector(self, spin_id=None, sim_index=None):
+    def assemble_param_vector(self, spin=None, spin_id=None, sim_index=None):
         """Assemble the model-free parameter vector (as numpy array).
 
-        @param spin_id:     The spin identification string.
+        If the spin argument is supplied, then the spin_id argument will be 
ignored.
+
+        @keyword spin:      The spin data container.
+        @type spin:         SpinContainer instance
+        @keyword spin_id:   The spin identification string.
         @type spin_id:      str
         @return:            An array of the parameter values of the 
model-free model.
         @rtype:             numpy array
@@ -216,8 +220,14 @@
 
         # Model-free parameters (residue specific parameters).
         if model_type != 'diff':
+            # The loop.
+            if spin:
+                loop = [spin]
+            else:
+                loop = spin_loop(spin_id)
+
             # Loop over the spins.
-            for spin in spin_loop(spin_id):
+            for spin in loop:
                 # Skip unselected residues.
                 if not spin.select:
                     continue