Hi, There's no need to delete this - it's a useful test as it is on real data. Once the Relax_disp.test_lm63_3site_synthetic system test is debugged and working, this Relax_disp.test_hansen_cpmg_data_to_lm63_3site test can be updated. There is no such thing as too much testing :)
Regards, Edward On 17 June 2014 12:32, <[email protected]> wrote: > 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): > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
