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