r21465 - /branches/relax_disp/test_suite/system_tests/relax_disp.py -- November 16, 2013 - 17:12

Author: bugman
Date: Sat Nov 16 17:12:44 2013
New Revision: 21465

URL: http://svn.gna.org/viewcvs/relax?rev=21465&view=rev
Log:
Fixes and improvements to the Relax_disp.test_tp02_data_to_mp05 system test.

The MP05 model values, which are almost the same as the TP02 model 
parameters, are now being
checked.  The optimised parameters are now being printed out to aid in 
debugging.

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

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=21465&r1=21464&r2=21465&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Sat Nov 16 
17:12:44 2013
@@ -2156,11 +2156,32 @@
         # 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 parameters.
-        r1rho_prime = [[10.0, 15.0], [12.0, 18.0]]
-        pA = 0.7654321
-        kex = 1234.56789
-        delta_omega = [7.0, 9.0]
+        # 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 MP05 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('MP05')
@@ -2172,8 +2193,10 @@
             # 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/1000.0, 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