Author: tlinnet Date: Tue Jun 17 12:32:34 2014 New Revision: 24024 URL: http://svn.gna.org/viewcvs/relax?rev=24024&view=rev Log: 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=24024&r1=24023&r2=24024&view=diff ============================================================================== --- trunk/test_suite/system_tests/relax_disp.py (original) +++ trunk/test_suite/system_tests/relax_disp.py Tue Jun 17 12:32:34 2014 @@ -2493,69 +2493,6 @@ self.assertAlmostEqual(spin71.kex/1000, 2781.72293906248/1000) self.assertAlmostEqual(spin71.chi2, 17.0776399916287) - - 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):