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
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