r24291 - /branches/disp_spin_speed/test_suite/system_tests/relax_disp.py -- June 25, 2014 - 02:14

Author: tlinnet
Date: Wed Jun 25 02:14:29 2014
New Revision: 24291

URL: http://svn.gna.org/viewcvs/relax?rev=24291&view=rev
Log:
Implemented a clustered version of systemtest 
test_tp02_data_to_ns_r1rho_2site.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion 
models for Clustered analysis.

Modified:
    branches/disp_spin_speed/test_suite/system_tests/relax_disp.py

Modified: branches/disp_spin_speed/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/test_suite/system_tests/relax_disp.py?rev=24291&r1=24290&r2=24291&view=diff
==============================================================================
--- branches/disp_spin_speed/test_suite/system_tests/relax_disp.py      
(original)
+++ branches/disp_spin_speed/test_suite/system_tests/relax_disp.py      Wed 
Jun 25 02:14:29 2014
@@ -730,6 +730,10 @@
         spin2.pA = 0.826666229688602
         spin2.dw = 9.5732624231366
         spin2.kex = 1380.46162655657
+
+        # Test the values when clustering.
+        if clustering:
+            self.interpreter.relax_disp.cluster(cluster_id='all', 
spin_id=":1-100")
 
         # Low precision optimisation.
         self.interpreter.minimise(min_algor='simplex', line_search=None, 
hessian_mod=None, hessian_type=None, func_tol=1e-05, grad_tol=None, 
max_iter=1000, constraints=True, scaling=True, verbosity=1)
@@ -6095,6 +6099,37 @@
         self.assertAlmostEqual(spin2.chi2, 0.000402231563481261, 4)
 
 
+    def test_tp02_data_to_ns_r1rho_2site_cluster(self, model=None):
+        """Test the relaxation dispersion 'NS R1rho 2-site' model fitting 
against the 'TP02' test data, when performing clustering."""
+
+        # Setup the data.
+        self.setup_tp02_data_to_ns_r1rho_2site(clustering=True)
+
+        # Alias the spins.
+        spin1 = cdp.mol[0].res[0].spin[0]
+        spin2 = cdp.mol[0].res[1].spin[0]
+
+        # The R20 keys.
+        r20_key1 = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=500e6)
+        r20_key2 = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=800e6)
+
+        # Checks for residue :1.
+        self.assertAlmostEqual(spin1.r2[r20_key1], 8.48607207881462, 4)
+        self.assertAlmostEqual(spin1.r2[r20_key2], 13.4527609061722, 4)
+        self.assertAlmostEqual(spin1.pA, 0.863093838784425, 4)
+        self.assertAlmostEqual(spin1.dw, 8.86218096536618, 4)
+        self.assertAlmostEqual(spin1.kex/1000, 1186.22749648299/1000, 4)
+        self.assertAlmostEqual(spin1.chi2, 3.09500996065247, 4)
+
+        # Checks for residue :2.
+        self.assertAlmostEqual(spin2.r2[r20_key1], 10.4577906018883, 4)
+        self.assertAlmostEqual(spin2.r2[r20_key2], 16.4455550953792, 4)
+        self.assertAlmostEqual(spin2.pA, 0.863093838784425, 4)
+        self.assertAlmostEqual(spin2.dw, 11.5841168862587, 4)
+        self.assertAlmostEqual(spin2.kex/1000, 1186.22749648299/1000, 4)
+        self.assertAlmostEqual(spin2.chi2, 3.09500996065247, 4)
+
+
     def test_tp02_data_to_mp05(self):
         """Test the dispersion 'MP05' model fitting against the 'TP02' test 
data."""