Hi Ed. I have before tried to change the standard parameters for pA and kex. diff --git a/specific_analyses/relax_disp/parameter_object.py b/specific_analyses/relax_disp/parameter_object.py - self._add('pA', scope='spin', default=0.5, desc='The population for state A', set='params', py_type=float, grace_string='\\qp\\sA\\N\\Q', err=True, sim=True) + self._add('pA', scope='spin', default=0.95, desc='The population for state A', set='params', py_type=float, grace_string='\\qp\\sA\\N\\Q', err=True, sim=True) - self._add('kex', scope='spin', default=10000.0, desc='The exchange rate', set='params', py_type=float, grace_string='\\qk\\sex\\N\\Q (rad.s\\S-1\\N)', err=True, sim=True) + self._add('kex', scope='spin', default=1000.0, desc='The exchange rate', set='params', py_type=float, grace_string='\\qk\\sex\\N\\Q (rad.s\\S-1\\N)', err=True, sim=True) But I skipped it, since many of your systemtests started to change a lot of values? And how about the linear constraints for minimising? def linear_constraints(spins=None, scaling_matrix=None): """Set up the relaxation dispersion curve fitting linear constraint matrices A and b. Standard notation ================= The different constraints used within different models are:: 0 <= R2 <= 200 0 <= R2A <= 200 0 <= R2B <= 200 pC <= pB <= pA <= 1 pA >= 0.85 (the skewed condition, pA >> pB) pB >= 0 pC >= 0 phi_ex >= 0 phi_ex_B >= 0 phi_ex_C >= 0 padw2 >= 0 dw >= 0 0 <= kex <= 2e6 0 <= k_AB <= 2e6 0 <= kB <= 2e6 0 <= kC <= 2e6 tex >= 0 k_AB >= 0 Best Troels 2014-05-22 19:55 GMT+02:00 <edward@xxxxxxxxxxxxx>:
Author: bugman Date: Thu May 22 19:55:47 2014 New Revision: 23362 URL: http://svn.gna.org/viewcvs/relax?rev=23362&view=rev Log: Created the test_ns_cpmg_2site_expanded_no_rex8() relaxation dispersion unit test. This is a demonstration commit, showing the 'NS CPMG 2-site expanded' model with no exchange when kex = 1e5. I.e. when the motion is too fast for exchange to be observed. This test should be used for all dispersion models to make sure that they model this edge case correctly as well. This follows from http://article.gmane.org/gmane.science.nmr.relax.devel/5906. Modified: trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py Modified: trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py?rev=23362&r1=23361&r2=23362&view=diff ============================================================================== --- trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py (original) +++ trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py Thu May 22 19:55:47 2014 @@ -57,7 +57,7 @@ # Check all R2eff values. for i in range(self.num_points): - self.assertAlmostEqual(self.R2eff[i], 2.0) + self.assertAlmostEqual(self.R2eff[i], 2.0, 5) def param_conversion(self, pA=None, kex=None): @@ -154,3 +154,13 @@ # Calculate and check the R2eff values. self.calc_r2eff() + + + def test_ns_cpmg_2site_expanded_no_rex8(self): + """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange when kex = 1e5.""" + + # Parameter reset. + self.kex = 1e5 + + # Calculate and check the R2eff values. + self.calc_r2eff() _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@xxxxxxx 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