Oh, that's right, the auto-analysis is using the default values if grid_inc is set to None:
http://www.nmr-relax.com/api/3.2/auto_analyses.relax_disp-pysrc.html#Relax_disp.optimise That's where the problem comes from! Regards, Edward On 23 May 2014 09:33, Edward d'Auvergne <[email protected]> wrote: > Hi, > > >> 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) > > These defaults are reasonable. But to keep pA away from 1.0, I think > I'd prefer 0.90. I'll look and see what is happening to the system > tests with this change. > > >> But I skipped it, since many of your systemtests started to change a >> lot of values? > > It shouldn't because I have tried to make sure that the value.set user > function is always used to start at a reasonable position > (substituting grid_search which is far too slow for the test suite). > Therefore these defaults should almost never be used. I might in the > future completely eliminate the concept of the default value. > > >> 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 > > If you look at the code, you'll see that this list is not complete: > > http://www.nmr-relax.com/api/3.2/specific_analyses.relax_disp.parameters-pysrc.html#linear_constraints > > Do you have a suggestion? Do you see an error? > > Regards, > > Edward _______________________________________________ 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
