r2871 - /1.3/sample_scripts/full_analysis.py -- November 23, 2006 - 06:23

Author: bugman
Date: Thu Nov 23 06:23:22 2006
New Revision: 2871

URL: http://svn.gna.org/viewcvs/relax?rev=2871&view=rev
Log:
Fixed a bug in the 'full_analysis.py' script for the 1.3 line.

The problem was that task #3838 (https://gna.org/task/?3838) had split the 
PDB reading user function
from the user function to calculate the unit vector parallel to the XH bond.  
However the script had
not been updated to call 'structure.vectors()' and hence was not working.


Modified:
    1.3/sample_scripts/full_analysis.py

Modified: 1.3/sample_scripts/full_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/full_analysis.py?rev=2871&r1=2870&r2=2871&view=diff
==============================================================================
--- 1.3/sample_scripts/full_analysis.py (original)
+++ 1.3/sample_scripts/full_analysis.py Thu Nov 23 06:23:22 2006
@@ -174,8 +174,9 @@
                 # Remove the tm parameter.
                 model_free.remove_tm(run=name)
 
-                # Load the PDB file.
+                # Load the PDB file and calculate the unit vectors parallel 
to the XH bond.
                 structure.read_pdb(name, '1F3Y.pdb')
+                structure.vectors(name, heteronuc='N', proton='H')
 
                 # Add an arbitrary diffusion tensor which will be optimised.
                 if self.diff_model == 'sphere':
@@ -510,9 +511,10 @@
             # Load the sequence.
             sequence.read(name, 'noe.600.out')
 
-            # Load the PDB file.
+            # Load the PDB file and calculate the unit vectors parallel to 
the XH bond.
             if not local_tm:
                 structure.read_pdb(name, '1F3Y.pdb')
+                structure.vectors(name, heteronuc='N', proton='H')
 
             # Load the relaxation data.
             relax_data.read(name, 'R1', '600', 599.719 * 1e6, 'r1.600.out')