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 <[email protected]>:
> 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()
>
>
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