r24739 - /trunk/test_suite/system_tests/relax_disp.py -- July 25, 2014 - 12:14

Author: bugman
Date: Fri Jul 25 12:14:00 2014
New Revision: 24739

URL: http://svn.gna.org/viewcvs/relax?rev=24739&view=rev
Log:
Reverted r24024, the deletion of the 
Relax_disp.test_hansen_cpmg_data_to_lm63_3site system test.

See the thread at 
http://thread.gmane.org/gmane.science.nmr.relax.scm/21774/focus=6300 for the
request that this deletion be reverted.  This is the only system test for the 
'LM63 3-site'
dispersion model using real data.  Having this test allows for better 
coverage of the code.

The command used was:
svn merge -r24024:r24023 .

.....
  r24024 | tlinnet | 2014-06-17 12:32:34 +0200 (Tue, 17 Jun 2014) | 4 lines
  Changed paths:
     M /trunk/test_suite/system_tests/relax_disp.py
  
  Removed systemtest test_hansen_cpmg_data_to_lm63_3site.
  
  This was a temporary implementation and has been replaced with systemtest:
  Relax_disp.test_lm63_3site_synthetic
.....


Modified:
    trunk/test_suite/system_tests/relax_disp.py

Modified: trunk/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=24739&r1=24738&r2=24739&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Fri Jul 25 12:14:00 2014
@@ -3011,6 +3011,70 @@
         self.assertAlmostEqual(spin71.phi_ex, 0.0553787825650613, 5)
         self.assertAlmostEqual(spin71.kex/1000, 2781.72292994154/1000, 5)
         self.assertAlmostEqual(spin71.chi2, 17.0776399916287, 5)
+
+
+    def test_hansen_cpmg_data_to_lm63_3site(self):
+        """Optimisation of Dr. Flemming Hansen's CPMG data to the LM63 
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='LM63 3-site')
+
+        # Alias the spins.
+        spin70 = return_spin(":70")
+        spin71 = return_spin(":71")
+
+        # The R20 keys.
+        r20_key1 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=500e6)
+        r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=800e6)
+
+        ## Set the initial parameter values.
+        spin70.r2 = {r20_key1: 7.570370921220954, r20_key2: 
8.694446951909107}
+        spin70.phi_ex_B = 0.14872003058250227
+        spin70.phi_ex_C = 0.1319419923472704
+        spin70.kB = 4103.672910444741
+        spin70.kC = 7029.001690726248
+        spin71.r2 = {r20_key1: 5.1347793381636, r20_key2: 7.156573986051575}
+        spin71.phi_ex_B = 0.04013553485505605
+        spin71.phi_ex_C = 0.020050748406928887
+        spin71.kB = 4045.3007136121364
+        spin71.kC = 3586.38798270774
+
+        #self.interpreter.relax_disp.r20_from_min_r2eff(force=False)
+        #self.interpreter.grid_search(lower=None, upper=None, inc=41, 
constraints=True, verbosity=1)
+
+        # Low precision optimisation.
+        self.interpreter.minimise(min_algor='simplex', line_search=None, 
hessian_mod=None, hessian_type=None, func_tol=1e-25, grad_tol=None, 
max_iter=10000000, constraints=True, 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" % ("R2 (500 MHz)", 
spin70.r2[r20_key1], spin71.r2[r20_key1]))
+        print("%-20s %20.15g %20.15g" % ("R2 (800 MHz)", 
spin70.r2[r20_key2], spin71.r2[r20_key2]))
+        print("%-20s %20.15g %20.15g" % ("phi_ex_B", spin70.phi_ex_B, 
spin71.phi_ex_B))
+        print("%-20s %20.15g %20.15g" % ("phi_ex_C", spin70.phi_ex_C, 
spin71.phi_ex_C))
+        print("%-20s %20.15g %20.15g" % ("kB", spin70.kB, spin71.kB))
+        print("%-20s %20.15g %20.15g" % ("kC", spin70.kC, spin71.kC))
+        print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, spin71.chi2))
+
+        # Checks for residue :70.
+        #self.assertAlmostEqual(spin70.r2[r20_key1], 6.74362294539099)
+        #self.assertAlmostEqual(spin70.r2[r20_key2], 6.57406797067481, 6)
+        self.assertAlmostEqual(spin70.phi_ex_B, 0.148720030582502)
+        self.assertAlmostEqual(spin70.phi_ex_C, 0.13194199234727)
+        self.assertAlmostEqual(spin70.kB/1000, 4103.67291044474/1000, 6)
+        self.assertAlmostEqual(spin70.kC/1000, 7029.00169072625/1000, 6)
+        #self.assertAlmostEqual(spin70.chi2, 363.534044873483)
+
+        # Checks for residue :71.
+        #self.assertAlmostEqual(spin71.r2[r20_key1], 5.00776657712558)
+        self.assertAlmostEqual(spin71.phi_ex_B, 0.040135534855056)
+        self.assertAlmostEqual(spin71.phi_ex_C, 0.0200507484069289)
+        self.assertAlmostEqual(spin71.kB/1000, 4045.30071361214/1000)
+        self.assertAlmostEqual(spin71.kC/1000, 3586.38798270774/1000)
+        #self.assertAlmostEqual(spin71.chi2, 17.0776399916287)
 
 
     def test_hansen_cpmg_data_to_ns_cpmg_2site_3D(self):