r23419 - /branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_lm63.py -- May 26, 2014 - 14:37

Author: tlinnet
Date: Mon May 26 14:37:50 2014
New Revision: 23419

URL: http://svn.gna.org/viewcvs/relax?rev=23419&view=rev
Log:
Added the 8th unit tests demonstrating edge case 'no Rex' failures of the 
model 'LM63'.

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.
    - kex = 1e20,

Modified:
    branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_lm63.py

Modified: 
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_lm63.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_lm63.py?rev=23419&r1=23418&r2=23419&view=diff
==============================================================================
--- branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_lm63.py   
  (original)
+++ branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_lm63.py   
  Mon May 26 14:37:50 2014
@@ -45,8 +45,7 @@
 
         # Required data structures.
         self.num_points = 3
-        self.cpmg_frqs = array([[2.5, 1.25, 0.83]], float64)
-        self.R2eff = zeros(3, float64)
+        self.cpmg_frqs = array([2.5, 1.25, 0.83], float64)
 
 
     def calc_r2eff(self):
@@ -57,9 +56,14 @@
 
         # Calculate the R2eff values.
         R2eff = r2eff_LM63(r20=self.r20, phi_ex=phi_ex_scaled, kex=self.kex, 
cpmg_frqs=self.cpmg_frqs, num_points=self.num_points)
+
         # Check all R2eff values.
-        for i in range(self.num_points):
-            self.assertAlmostEqual(R2eff[i], self.r20)
+        if self.kex > 1.e5:
+            for i in range(self.num_points):
+                self.assertAlmostEqual(R2eff[i], self.r20, 2)
+        else:
+            for i in range(self.num_points):
+                self.assertAlmostEqual(R2eff[i], self.r20)
 
 
     def param_conversion(self, pA=None, dw=None, sfrq=None):
@@ -163,3 +167,13 @@
 
         # Calculate and check the R2eff values.
         self.calc_r2eff()
+
+
+    def test_lm63_no_rex8(self):
+        """Test the r2eff_lm63() function for no exchange when kex = 1e20."""
+
+        # Parameter reset.
+        self.kex = 1e20
+
+        # Calculate and check the R2eff values.
+        self.calc_r2eff()