r17167 - in /branches/interatomic/test_suite/system_tests: palmer.py scripts/palmer_omp.py -- July 03, 2012 - 22:07

Author: bugman
Date: Tue Jul  3 22:07:22 2012
New Revision: 17167

URL: http://svn.gna.org/viewcvs/relax?rev=17167&view=rev
Log:
Converted the Palmer.test_palmer_omp() system test to the interatomic data 
design.


Modified:
    branches/interatomic/test_suite/system_tests/palmer.py
    branches/interatomic/test_suite/system_tests/scripts/palmer_omp.py

Modified: branches/interatomic/test_suite/system_tests/palmer.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/palmer.py?rev=17167&r1=17166&r2=17167&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/palmer.py (original)
+++ branches/interatomic/test_suite/system_tests/palmer.py Tue Jul  3 
22:07:22 2012
@@ -159,7 +159,7 @@
         self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'palmer_omp.py')
 
         # Catch a the old, buggy modelfree4 versions and complain loudly!
-        spin = return_spin(':9', pipe='m2')
+        spin = return_spin(':9@N', pipe='m2')
         if spin.s2 == 0.855:
             raise RelaxError("You are using an old, buggy Modelfree4 
version!  You must upgrade to version 4.20 or later.")
 
@@ -172,7 +172,7 @@
         # Model m1, m2, and m3 mfout file data.
         models = ['m1', 'm2', 'm3']
         params = [['s2'], ['s2', 'te'], ['s2', 'rex']]
-        spin_names = [':9', ':10', ':11']
+        spin_names = [':9@N', ':10@N', ':11@N']
         s2 = [[0.822, 0.799, 0.823], [0.788, 0.777, 0.812], [0.822, 0.799, 
0.823]]
         if compiler == 'gcc':
             te = [[None, None, None], [61.506, 36.084, 20.043], [None, None, 
None]]
@@ -182,6 +182,9 @@
         chi2 = [[143.6773, 105.1767, 61.6684], [40.9055, 57.1562, 48.4927], 
[143.6773, 105.1767, 61.6684]]
 
         # Checks for model m1, m2, and m3 mfout file reading.
+        print ds['m1'].mol[0].res
+        print ds['m1'].mol[0].res[0]
+        print ds['m1'].mol[0].res[0].spin
         for model_index in xrange(3):
             print(("Model " + repr(models[model_index])))
             for spin_index in xrange(3):

Modified: branches/interatomic/test_suite/system_tests/scripts/palmer_omp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/palmer_omp.py?rev=17167&r1=17166&r2=17167&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/scripts/palmer_omp.py 
(original)
+++ branches/interatomic/test_suite/system_tests/scripts/palmer_omp.py Tue 
Jul  3 22:07:22 2012
@@ -46,10 +46,19 @@
 
         # Setup other values.
         diffusion_tensor.init((1e-8, 0, 0, 0))
-        value.set('15N', 'heteronuc_type')
-        value.set('1H', 'proton_type')
-        value.set(1.02 * 1e-10, 'r')
-        value.set(-172 * 1e-6, 'csa')
+
+        # Define the magnetic dipole-dipole relaxation interaction.
+        spin.element(element='N', spin_id='@N')
+        spin.element(element='H', spin_id='@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)
+
+        # 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')
+        spin.isotope('1H', spin_id='@H')
 
         # Select the model-free model.
         model_free.select_model(model=name)