r2691 - /branches/tensor_pdb/generic_fns/diffusion_tensor.py -- October 29, 2006 - 05:18

Author: bugman
Date: Sun Oct 29 05:17:35 2006
New Revision: 2691

URL: http://svn.gna.org/viewcvs/relax?rev=2691&view=rev
Log:
Fixed the incorrect value of the isotropic Diso parameter.

The code for setting the diffusion tensor parameters was out of date 
(compared to the spheroidal and
ellipsoidal code).  Diso was being explicitly set, whereas it should have 
been calculated on the
fly.  In addition it was being calculated incorrectly with the equation Diso 
= 6/tm rather than
Diso = 1/(6tm)!!!


Modified:
    branches/tensor_pdb/generic_fns/diffusion_tensor.py

Modified: branches/tensor_pdb/generic_fns/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/tensor_pdb/generic_fns/diffusion_tensor.py?rev=2691&r1=2690&r2=2691&view=diff
==============================================================================
--- branches/tensor_pdb/generic_fns/diffusion_tensor.py (original)
+++ branches/tensor_pdb/generic_fns/diffusion_tensor.py Sun Oct 29 05:17:35 
2006
@@ -1231,19 +1231,19 @@
 
         # tm.
         if self.param_types == 0:
-            # Correlation times.
-            self.relax.data.diff[self.run].tm = self.params * self.time_scale
-
-            # Diffusion tensor eigenvalues.
-            self.relax.data.diff[self.run].Diso = 6.0 / 
self.relax.data.diff[self.run].tm
+            # Scaling.
+            tm = self.params * self.time_scale
+
+            # Set the parameters.
+            self.set(run=self.run, value=[tm], param=['tm'])
 
         # Diso
         elif self.param_types == 1:
-            # Diffusion tensor eigenvalues.
-            self.relax.data.diff[self.run].Diso = self.params * self.d_scale
-
-            # Correlation times.
-            self.relax.data.diff[self.run].tm = 1.0 / (6.0 * 
self.relax.data.diff[self.run].Diso)
+            # Scaling.
+            Diso = self.params * self.d_scale
+
+            # Set the parameters.
+            self.set(run=self.run, value=[Diso], param=['Diso'])
 
         # Unknown parameter combination.
         else: