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()
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Re: r23362 - /trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py