r17084 - /branches/interatomic/test_suite/system_tests/scripts/n_state_model/lactose_n_state.py -- June 28, 2012 - 11:25

Author: bugman
Date: Thu Jun 28 11:25:49 2012
New Revision: 17084

URL: http://svn.gna.org/viewcvs/relax?rev=17084&view=rev
Log:
Fix for the lactose N-state model system test script for the interatomic data 
design.

The interatomic CH2 vectors are now deselected.


Modified:
    
branches/interatomic/test_suite/system_tests/scripts/n_state_model/lactose_n_state.py

Modified: 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/lactose_n_state.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/n_state_model/lactose_n_state.py?rev=17084&r1=17083&r2=17084&view=diff
==============================================================================
--- 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/lactose_n_state.py
 (original)
+++ 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/lactose_n_state.py
 Thu Jun 28 11:25:49 2012
@@ -40,6 +40,12 @@
 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 bonds.
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@C6', 
spin_id2=':UNK@H6')
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@C6', 
spin_id2=':UNK@H7')
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@C12', 
spin_id2=':UNK@H17')
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':UNK@C12', 
spin_id2=':UNK@H18')
 
 # Set the nuclear isotope type.
 self._execute_uf(uf_name='spin.isotope', isotope='13C', spin_id='@C*')