r18298 - /trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- January 24, 2013 - 12:42

Author: bugman
Date: Thu Jan 24 12:42:17 2013
New Revision: 18298

URL: http://svn.gna.org/viewcvs/relax?rev=18298&view=rev
Log:
Fix for the metal_pos_opt.py N-state model system test script.

The moving interatomic data containers are now also deselected.


Modified:
    trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py

Modified: trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py?rev=18298&r1=18297&r2=18298&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py 
(original)
+++ trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py Thu 
Jan 24 12:42:17 2013
@@ -30,16 +30,20 @@
 self._execute_uf(uf_name='structure.load_spins', spin_id=':UNK@C*', 
ave_pos=False)
 self._execute_uf(uf_name='structure.load_spins', spin_id=':UNK@H*', 
ave_pos=False)
 
+# Define the magnetic dipole-dipole relaxation interaction.
+self._execute_uf(uf_name='dipole_pair.define', spin_id1='@C*', 
spin_id2='@H*', direct_bond=True)
+self._execute_uf(uf_name='dipole_pair.set_dist', spin_id1='@C*', 
spin_id2='@H*', ave_dist=1.10 * 1e-10)
+self._execute_uf(uf_name='dipole_pair.unit_vectors', ave=False)
+
 # Deselect the CH2 protons (the rotation of these doesn't work in the model, 
but the carbon doesn't move).
 self._execute_uf(uf_name='deselect.spin', spin_id=':UNK@H6')
 self._execute_uf(uf_name='deselect.spin', spin_id=':UNK@H7')
 self._execute_uf(uf_name='deselect.spin', spin_id=':UNK@H17')
 self._execute_uf(uf_name='deselect.spin', spin_id=':UNK@H18')
-
-# Define the magnetic dipole-dipole relaxation interaction.
-self._execute_uf(uf_name='dipole_pair.define', spin_id1='@C*', 
spin_id2='@H*', direct_bond=True)
-self._execute_uf(uf_name='dipole_pair.set_dist', spin_id1='@C*', 
spin_id2='@H*', ave_dist=1.10 * 1e-10)
-self._execute_uf(uf_name='dipole_pair.unit_vectors', ave=False)
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@H6')
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@H7')
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@H17')
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@H18')
 
 # Set the nuclear isotope type.
 self._execute_uf(uf_name='spin.isotope', isotope='13C', spin_id='@C*')