r20377 - /branches/relax_disp/test_suite/system_tests/relax_disp.py -- July 17, 2013 - 19:52

Author: bugman
Date: Wed Jul 17 19:52:28 2013
New Revision: 20377

URL: http://svn.gna.org/viewcvs/relax?rev=20377&view=rev
Log:
Created the Relax_disp.test_hansen_cpmg_data_ns_2site_3D_full system test.

This checks the 'NS 2-site 3D full' numerical dispersion model against some 
truncated CPMG data from
Flemming Hansen.  The parameter checks have not been updated as there appears 
to be a bug.


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

Modified: branches/relax_disp/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/relax_disp.py?rev=20377&r1=20376&r2=20377&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Wed Jul 17 
19:52:28 2013
@@ -420,6 +420,65 @@
 
         # Checks for residue :71.
         self.assertAlmostEqual(spin71.r2[0], 4.97891921568573, 4)
+        self.assertAlmostEqual(spin71.pA, 0.996807857237692, 4)
+        self.assertAlmostEqual(spin71.dw, 4.58200738669362, 4)
+        self.assertAlmostEqual(spin71.kex/1000, 1821.36206334352/1000, 4)
+        self.assertAlmostEqual(spin71.chi2, 1.37073030640607, 4)
+
+
+    def test_hansen_cpmg_data_ns_2site_3D_full(self):
+        """Optimisation of Dr. Flemming Hansen's CPMG data to the 'NS 2-site 
3D full' dispersion model.
+
+        This uses the data from Dr. Flemming Hansen's paper at 
http://dx.doi.org/10.1021/jp074793o.  This is CPMG data with a fixed 
relaxation time period.
+        """
+
+        # Base data setup.
+        self.setup_hansen_cpmg_data(model='NS 2-site 3D full')
+
+        # Alias the spins.
+        spin70 = cdp.mol[0].res[0].spin[0]
+        spin71 = cdp.mol[0].res[1].spin[0]
+
+        # Set the initial parameter values.
+        spin70.r2a = [6.994165925, 9.428129427]
+        spin70.r2b = [6.994165925, 9.428129427]
+        spin70.pA = 0.9897754407
+        spin70.dw = 5.642418428
+        spin70.kex = 1743.666375
+        spin71.r2a = [4.978654237, 9.276918959]
+        spin71.r2b = [4.978654237, 9.276918959]
+        spin71.pA = 0.9968032899
+        spin71.dw = 4.577891393
+        spin71.kex = 1830.044597
+
+        # 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=False, scaling=True, verbosity=1)
+
+        # Printout.
+        print("\n\nOptimised parameters:\n")
+        print("%-20s %-20s %-20s" % ("Parameter", "Value (:70)", "Value 
(:71)"))
+        print("%-20s %20.15g %20.15g" % ("R2A (500 MHz)", spin70.r2a[0], 
spin71.r2a[0]))
+        print("%-20s %20.15g %20.15g" % ("R2B (500 MHz)", spin70.r2b[0], 
spin71.r2b[0]))
+        print("%-20s %20.15g %20.15g" % ("R2A (800 MHz)", spin70.r2a[1], 
spin71.r2a[1]))
+        print("%-20s %20.15g %20.15g" % ("R2B (800 MHz)", spin70.r2b[1], 
spin71.r2b[1]))
+        print("%-20s %20.15g %20.15g" % ("pA", spin70.pA, spin71.pA))
+        print("%-20s %20.15g %20.15g" % ("dw", spin70.dw, spin71.dw))
+        print("%-20s %20.15g %20.15g" % ("kex", spin70.kex, spin71.kex))
+        print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, spin71.chi2))
+
+        # Checks for residue :70.
+        self.assertAlmostEqual(spin70.r2a[0], 6.99588673577837, 4)
+        self.assertAlmostEqual(spin70.r2b[0], 9.45248596611036, 4)
+        self.assertAlmostEqual(spin70.r2a[1], 6.99588673577837, 4)
+        self.assertAlmostEqual(spin70.r2b[1], 9.45248596611036, 4)
+        self.assertAlmostEqual(spin70.pA, 0.989751958251912, 4)
+        self.assertAlmostEqual(spin70.dw, 5.64481346432097, 4)
+        self.assertAlmostEqual(spin70.kex/1000, 1723.62510048637/1000, 4)
+        self.assertAlmostEqual(spin70.chi2, 18.0983759853235, 4)
+
+        # Checks for residue :71.
+        self.assertAlmostEqual(spin71.r2a[0], 4.97891921568573, 4)
+        self.assertAlmostEqual(spin71.r2b[0], 4.97891921568573, 4)
         self.assertAlmostEqual(spin71.pA, 0.996807857237692, 4)
         self.assertAlmostEqual(spin71.dw, 4.58200738669362, 4)
         self.assertAlmostEqual(spin71.kex/1000, 1821.36206334352/1000, 4)