r17287 - /branches/frame_order_testing/test_suite/shared_data/frame_order/cam/generate_base.py -- July 19, 2012 - 10:55

Author: bugman
Date: Thu Jul 19 10:55:09 2012
New Revision: 17287

URL: http://svn.gna.org/viewcvs/relax?rev=17287&view=rev
Log:
Converted the frame order test data distribution generation script to the 
interatomic data design.


Modified:
    
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/generate_base.py

Modified: 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/generate_base.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/cam/generate_base.py?rev=17287&r1=17286&r2=17287&view=diff
==============================================================================
--- 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/generate_base.py
 (original)
+++ 
branches/frame_order_testing/test_suite/shared_data/frame_order/cam/generate_base.py
 Thu Jul 19 10:55:09 2012
@@ -71,11 +71,6 @@
     def _back_calc(self):
         """Calculate the RDCs and PCSs expected for the structural 
distribution."""
 
-        # Set the values needed to calculate the dipolar constant.
-        self.interpreter.value.set(1.041 * 1e-10, 'r', spin_id="@N")
-        self.interpreter.value.set('15N', 'heteronuc_type', spin_id="@N")
-        self.interpreter.value.set('1H', 'proton_type', spin_id="@N")
-
         # Load the tensors.
         self.interpreter.script('../tensors.py')
 
@@ -145,12 +140,16 @@
         # Load the original PDB.
         self.interpreter.structure.read_pdb('1J7P_1st_NH.pdb', dir='..')
 
-        # Load the spins.
-        self.interpreter.structure.load_spins('@N')
-        self.interpreter.structure.load_spins('@H')
-
-        # Load the NH vectors.
-        self.interpreter.structure.vectors(spin_id='@N', attached='H', 
ave=False)
+        # Set up the 15N and 1H spins.
+        self.interpreter.structure.load_spins(spin_id='@N', ave_pos=False)
+        self.interpreter.structure.load_spins(spin_id='@H', ave_pos=False)
+        self.interpreter.spin.isotope(isotope='15N', spin_id='@N')
+        self.interpreter.spin.isotope(isotope='1H', spin_id='@H')
+
+        # Define the magnetic dipole-dipole relaxation interaction.
+        self.interpreter.dipole_pair.define(spin_id1='@N', spin_id2='@H', 
direct_bond=True)
+        self.interpreter.dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', 
ave_dist=1.041 * 1e-10)
+        self.interpreter.dipole_pair.unit_vectors()
 
         # Back up the original positional data.
         self._backup_pos()