r21475 - /branches/relax_disp/test_suite/system_tests/relax_disp.py -- November 17, 2013 - 13:06

Author: bugman
Date: Sun Nov 17 13:06:17 2013
New Revision: 21475

URL: http://svn.gna.org/viewcvs/relax?rev=21475&view=rev
Log:
Created the Relax_disp.test_tp02_data_to_tap03 system test.

This is the Trott et al, 2003 R1rho analytic model for 2-site off-resonance 
exchange.

This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suite

This was copied from the Relax_disp.test_tp02_data_to_mp05 system test.


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=21475&r1=21474&r2=21475&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Sun Nov 17 
13:06:17 2013
@@ -2202,6 +2202,62 @@
             spin_index += 1
 
 
+    def test_tp02_data_to_tap03(self):
+        """Test the dispersion 'TAP03' model fitting against the 'TP02' test 
data."""
+
+        # Fixed time variable and the models.
+        ds.fixed = True
+        ds.models = ['R2eff', 'TAP03']
+
+        # Execute the script.
+        self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'relax_disp'+sep+'r1rho_off_res_tp02.py')
+
+        # The original TP02 parameters.
+        #r1rho_prime = [[10.0, 15.0], [12.0, 18.0]]
+        #pA = 0.7654321
+        #kex = 1234.56789
+        #delta_omega = [7.0, 9.0]
+
+        # The equivalent TAP03 parameters.
+        r1rho_prime = [[10.0058087306952, 15.0058071785643], 
[11.9997883441526, 17.9972824143268]]
+        pA = [0.775054986621315, 0.806128964050712]
+        kex = [1235.20228577117, 1220.23684410068]
+        delta_omega = [7.08193971314044, 9.69856821121164]
+        chi2 = [0.0370400968687155, 8.28321387676908e-06]
+
+        # Alias the spins.
+        spin1 = cdp.mol[0].res[0].spin[0]
+        spin2 = cdp.mol[0].res[1].spin[0]
+
+        # Printout.
+        print("\n\nOptimised parameters:\n")
+        print("%-20s %-20s %-20s" % ("Parameter", "Value (:1)", "Value 
(:2)"))
+        print("%-20s %20.15g %20.15g" % ("R2 (500 MHz)", spin1.r2[0], 
spin2.r2[0]))
+        print("%-20s %20.15g %20.15g" % ("R2 (800 MHz)", spin1.r2[1], 
spin2.r2[1]))
+        print("%-20s %20.15g %20.15g" % ("pA", spin1.pA, spin2.pA))
+        print("%-20s %20.15g %20.15g" % ("dw", spin1.dw, spin2.dw))
+        print("%-20s %20.15g %20.15g" % ("kex", spin1.kex, spin2.kex))
+        print("%-20s %20.15g %20.15g\n" % ("chi2", spin1.chi2, spin2.chi2))
+
+        # Switch to the 'MP05' model data pipe, then check for each spin.
+        self.interpreter.pipe.switch('TAP03')
+        spin_index = 0
+        for spin, spin_id in spin_loop(return_id=True):
+            # Printout.
+            print("\nSpin %s." % spin_id)
+
+            # Check the fitted parameters.
+            self.assertAlmostEqual(spin.r2[0]/10, 
r1rho_prime[spin_index][0]/10, 4)
+            self.assertAlmostEqual(spin.r2[1]/10, 
r1rho_prime[spin_index][1]/10, 4)
+            self.assertAlmostEqual(spin.pA, pA[spin_index], 3)
+            self.assertAlmostEqual(spin.dw, delta_omega[spin_index], 3)
+            self.assertAlmostEqual(spin.kex/1000.0, kex[spin_index]/1000.0, 
3)
+            self.assertAlmostEqual(spin.chi2, chi2[spin_index], 3)
+
+            # Increment the spin index.
+            spin_index += 1
+
+
     def test_tp02_data_to_tp02(self):
         """Test the relaxation dispersion 'TP02' model curve fitting to 
fixed time synthetic data."""