r17070 - /branches/interatomic/test_suite/system_tests/scripts/n_state_model/populations.py -- June 27, 2012 - 10:59

Author: bugman
Date: Wed Jun 27 10:59:41 2012
New Revision: 17070

URL: http://svn.gna.org/viewcvs/relax?rev=17070&view=rev
Log:
Updated the population N-state model system test script to the new 
interatomic data design.


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

Modified: 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/populations.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/n_state_model/populations.py?rev=17070&r1=17069&r2=17070&view=diff
==============================================================================
--- 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/populations.py
 (original)
+++ 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/populations.py
 Wed Jun 27 10:59:41 2012
@@ -32,21 +32,23 @@
 self._execute_uf(uf_name='deselect.spin', spin_id=':UNK@H17')
 self._execute_uf(uf_name='deselect.spin', spin_id=':UNK@H18')
 
-# Load the CH vectors for the C atoms.
-self._execute_uf(uf_name='structure.vectors', spin_id='@C*', attached='H*', 
ave=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)
 
-# Set the values needed to calculate the dipolar constant.
-self._execute_uf(uf_name='value.set', val=1.10 * 1e-10, param='r', 
spin_id="@C*")
-self._execute_uf(uf_name='value.set', val='13C', param='heteronuc_type', 
spin_id="@C*")
-self._execute_uf(uf_name='value.set', val='1H', param='proton_type', 
spin_id="@C*")
+# Set the nuclear isotope type.
+self._execute_uf(uf_name='spin.isotope', isotope='13C', spin_id='@C*')
+self._execute_uf(uf_name='spin.isotope', isotope='1H', spin_id='@H*')
 
 # File list.
 align_list = ['Dy', 'Tb', 'Tm', 'Er']
 
 # Load the RDCs and PCSs.
 for i in xrange(len(align_list)):
-    # The RDC.
-    self._execute_uf(uf_name='rdc.read', align_id=align_list[i], 
file='missing_rdc_%i' % i, dir=data_path, mol_name_col=1, res_num_col=2, 
res_name_col=3, spin_num_col=None, spin_name_col=5, data_col=6, 
error_col=None)
+    # The RDC (skip the list at index 1, as this has zero data and now 
causes a RelaxError).
+    if i != 1:
+        self._execute_uf(uf_name='rdc.read', align_id=align_list[i], 
file='missing_rdc_%i' % i, dir=data_path, spin_id1_col=1, spin_id2_col=2, 
data_col=3, error_col=None)
 
     # The PCS.
     self._execute_uf(uf_name='pcs.read', align_id=align_list[i], 
file='missing_pcs_%i' % i, dir=data_path, mol_name_col=1, res_num_col=2, 
res_name_col=3, spin_num_col=None, spin_name_col=5, data_col=6, 
error_col=None)