Author: tlinnet
Date: Thu May 22 15:19:32 2014
New Revision: 23334
URL: http://svn.gna.org/viewcvs/relax?rev=23334&view=rev
Log:
Modified unit tests demonstrating edge case 'no Rex' failures of the model
'NS CPMG 2-site expanded'.
This is to align with the current return of data in the disp_speed branch.
This follows from the ideas in the post
http://article.gmane.org/gmane.science.nmr.relax.devel/5858.
This is related to: task #7793: (https://gna.org/task/?7793) Speed-up of
dispersion models.
This is to implement catching of math domain errors, before they occur.
These tests cover all parameter value combinations which result in no
exchange:
- dw = 0.0,
- pA = 1.0,
- kex = 0.0,
- dw = 0.0 and pA = 1.0,
- dw = 0.0 and kex = 0.0,
- pA = 1.0 and kex = 0.0,
- dw = 0.0, pA = 1.0, and kex = 0.0.
Modified:
branches/disp_speed/lib/dispersion/ns_cpmg_2site_expanded.py
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py
Modified: branches/disp_speed/lib/dispersion/ns_cpmg_2site_expanded.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/ns_cpmg_2site_expanded.py?rev=23334&r1=23333&r2=23334&view=diff
==============================================================================
--- branches/disp_speed/lib/dispersion/ns_cpmg_2site_expanded.py
(original)
+++ branches/disp_speed/lib/dispersion/ns_cpmg_2site_expanded.py Thu
May 22 15:19:32 2014
@@ -271,9 +271,7 @@
# Catch parameter values that will result in no exchange, returning flat
R2eff = R20 lines (when kex = 0.0, k_AB = 0.0).
if dw == 0.0 or pA == 1.0 or k_AB == 0.0:
- for i in range(num_points):
- back_calc[i] = r20
- return
+ return array([r20]*num_points)
# Repeditive calculations.
half_tcp = 0.5 * tcp
Modified:
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py?rev=23334&r1=23333&r2=23334&view=diff
==============================================================================
---
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py
(original)
+++
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py
Thu May 22 15:19:32 2014
@@ -53,11 +53,11 @@
k_AB, k_BA = self.param_conversion(pA=self.pA, kex=self.kex)
# Calculate the R2eff values.
- r2eff_ns_cpmg_2site_expanded(r20=self.r20, pA=self.pA, dw=self.dw,
k_AB=k_AB, k_BA=k_BA, relax_time=0.3, inv_relax_time=1/0.3, tcp=self.tcp,
back_calc=self.R2eff, num_points=self.num_points, num_cpmg=self.num_cpmg)
+ R2eff = r2eff_ns_cpmg_2site_expanded(r20=self.r20, pA=self.pA,
dw=self.dw, k_AB=k_AB, k_BA=k_BA, relax_time=0.3, inv_relax_time=1/0.3,
tcp=self.tcp, num_points=self.num_points, num_cpmg=self.num_cpmg)
# Check all R2eff values.
for i in range(self.num_points):
- self.assertAlmostEqual(self.R2eff[i], 2.0)
+ self.assertAlmostEqual(R2eff[i], self.r20)
def param_conversion(self, pA=None, kex=None):
r23334 - in /branches/disp_speed: lib/dispersion/ test_suite/unit_tests/_lib/_dispersion/