r17101 - /branches/interatomic/auto_analyses/stereochem_analysis.py -- June 28, 2012 - 16:46

Author: bugman
Date: Thu Jun 28 16:46:34 2012
New Revision: 17101

URL: http://svn.gna.org/viewcvs/relax?rev=17101&view=rev
Log:
Some more fixes for the N_state_model.test_stereochem_analysis system test.


Modified:
    branches/interatomic/auto_analyses/stereochem_analysis.py

Modified: branches/interatomic/auto_analyses/stereochem_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/auto_analyses/stereochem_analysis.py?rev=17101&r1=17100&r2=17101&view=diff
==============================================================================
--- branches/interatomic/auto_analyses/stereochem_analysis.py (original)
+++ branches/interatomic/auto_analyses/stereochem_analysis.py Thu Jun 28 
16:46:34 2012
@@ -646,6 +646,7 @@
 
             # Define the magnetic dipole-dipole relaxation interaction.
             self.interpreter.dipole_pair.set_dist(spin_id1='@C*', 
spin_id2='@H*', ave_dist=self.bond_length)
+            self.interpreter.dipole_pair.set_dist(spin_id1='@C*', 
spin_id2='@Q*', ave_dist=self.bond_length)
 
             # Set the nuclear isotope.
             self.interpreter.spin.isotope(isotope='13C', spin_id='@C*')
@@ -672,8 +673,10 @@
                 # Read the ensemble.
                 self.interpreter.structure.read_pdb("ensembles_superimposed" 
+ sep + config + repr(ens) + ".pdb", dir=self.results_dir, 
set_mol_name=config, set_model_num=range(1, self.num_models+1), 
parser="internal")
 
-                # Load the CH vectors.
-                self.interpreter.dipole_pair.unit_vectors(spin_id1="@H*", 
spin_id2="@*C*", ave=False)
+                # Get the positional information, then load the CH vectors.
+                self.interpreter.structure.get_pos(ave_pos=False)
+                self.interpreter.dipole_pair.set_dist(spin_id1='@C*', 
spin_id2='@H*', ave_dist=self.bond_length)
+                self.interpreter.dipole_pair.unit_vectors(ave=False)
 
                 # Minimisation.
                 #grid_search(inc=4)