r17126 - in /branches/interatomic/test_suite/system_tests/scripts/diff_tensor: ri_back_calc.py tensor_opt.py -- July 02, 2012 - 15:33

Author: bugman
Date: Mon Jul  2 15:33:11 2012
New Revision: 17126

URL: http://svn.gna.org/viewcvs/relax?rev=17126&view=rev
Log:
Updated the Diffusion_tensor system test scripts to the interatomic data 
design.


Modified:
    
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py
    
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py

Modified: 
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py?rev=17126&r1=17125&r2=17126&view=diff
==============================================================================
--- 
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py
 (original)
+++ 
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/ri_back_calc.py
 Mon Jul  2 15:33:11 2012
@@ -36,9 +36,8 @@
 # Load a PDB file.
 structure.read_pdb('uniform.pdb', dir=path)
 
-# Set the spin name and then load the NH vectors.
+# Set the spin name.
 spin.name(name='N')
-structure.vectors(spin_id='@N', attached='H*', ave=False)
 
 # Initialise the diffusion tensors.
 if ds.diff_type == 'sphere':
@@ -50,11 +49,22 @@
 else:
     raise RelaxError, "The diffusion type '%s' is unknown." % ds.diff_type
 
-# Setup other values.
-value.set(1.02 * 1e-10, 'r')
-value.set(-172 * 1e-6, 'csa')
-value.set('15N', 'heteronuc_type')
-value.set('1H', 'proton_type')
+# Create the proton spins.
+sequence.attach_protons()
+
+# Define the magnetic dipole-dipole relaxation interaction.
+spin.element('N', '@N')
+structure.get_pos("@N")
+structure.get_pos("@H")
+dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
+dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)
+dipole_pair.unit_vectors()
+
+# Define the chemical shift relaxation interaction.
+value.set(-172 * 1e-6, 'csa', spin_id='@N')
+
+# Set the nuclear isotope type.
+spin.isotope('15N', spin_id='@N')
 
 # Select the model-free model.
 model_free.select_model(model='m0')

Modified: 
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py?rev=17126&r1=17125&r2=17126&view=diff
==============================================================================
--- 
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py
 (original)
+++ 
branches/interatomic/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py
 Mon Jul  2 15:33:11 2012
@@ -26,9 +26,8 @@
 # Load a PDB file.
 structure.read_pdb('uniform.pdb', dir=path)
 
-# Set the spin name and then load the NH vectors.
+# Set the spin names.
 spin.name(name='N')
-structure.vectors(spin_id='@N', attached='H*', ave=False)
 
 # Load the relaxation data.
 frq = array([500, 600, 700, 800], float64)
@@ -47,11 +46,22 @@
 else:
     raise RelaxError, "The diffusion type '%s' is unknown." % ds.diff_type
 
-# Setup other values.
-value.set(1.02 * 1e-10, 'r')
-value.set(-172 * 1e-6, 'csa')
-value.set('15N', 'heteronuc_type')
-value.set('1H', 'proton_type')
+# Create the proton spins.
+sequence.attach_protons()
+
+# Define the magnetic dipole-dipole relaxation interaction.
+spin.element('N', '@N')
+structure.get_pos("@N")
+structure.get_pos("@H")
+dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
+dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)
+dipole_pair.unit_vectors()
+
+# Define the chemical shift relaxation interaction.
+value.set(-172 * 1e-6, 'csa', spin_id='@N')
+
+# Set the nuclear isotope type.
+spin.isotope('15N', spin_id='@N')
 
 # Select the model-free model.
 model_free.select_model(model='m0')