Author: tlinnet
Date: Mon May 26 23:09:58 2014
New Revision: 23446
URL: http://svn.gna.org/viewcvs/relax?rev=23446&view=rev
Log:
Added 7 unit tests demonstrating edge case 'no Rex' failures of the model
'TSMFK01'.
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/test_suite/unit_tests/_lib/_dispersion/test_tsmfk01.py
Modified:
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tsmfk01.py
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tsmfk01.py?rev=23446&r1=23445&r2=23446&view=diff
==============================================================================
---
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tsmfk01.py
(original)
+++
branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tsmfk01.py
Mon May 26 23:09:58 2014
@@ -24,18 +24,17 @@
from unittest import TestCase
# relax module imports.
-from lib.dispersion.b14 import r2eff_B14
+from lib.dispersion.tsmfk01 import r2eff_TSMFK01
-class Test_b14(TestCase):
- """Unit tests for the lib.dispersion.b14 relax module."""
+class Test_tsmfk01(TestCase):
+ """Unit tests for the lib.dispersion.tsmfk01 relax module."""
def setUp(self):
"""Set up for all unit tests."""
# Default parameter values.
self.r20a = 2.0
- self.r20b = 2.0
self.pA = 0.99
self.dw = 2.0
self.kex = 1000.0
@@ -44,9 +43,8 @@
self.num_points = 7
self.ncyc = array([2, 4, 8, 10, 20, 40, 500])
relax_times = 0.04
- cpmg_frqs = self.ncyc / relax_times
- self.inv_relax_times = 1.0 / relax_times
- self.tau_cpmg = 0.25 / cpmg_frqs
+ self.cpmg_frqs = self.ncyc / relax_times
+ self.tau_cpmg = 0.25 / self.cpmg_frqs
# The spin Larmor frequencies.
self.sfrq = 200. * 1E6
@@ -58,7 +56,7 @@
k_AB, k_BA, pB, dw_frq = self.param_conversion(pA=self.pA,
kex=self.kex, dw=self.dw, sfrq=self.sfrq)
# Calculate the R2eff values.
- R2eff = r2eff_B14(r20a=self.r20a, r20b=self.r20b, pA=self.pA, pB=pB,
dw=dw_frq, kex=self.kex, k_AB=k_AB, k_BA=k_BA, ncyc=self.ncyc,
inv_tcpmg=self.inv_relax_times, tcp=self.tau_cpmg, num_points=self.num_points)
+ R2eff = r2eff_TSMFK01(r20a=self.r20a, dw=dw_frq, k_AB=k_AB,
tcp=self.cpmg_frqs, num_points=self.num_points)
# Check all R2eff values.
for i in range(self.num_points):
@@ -97,8 +95,8 @@
return k_AB, k_BA, pB, dw_frq
- def test_b14_no_rex1(self):
- """Test the r2eff_b14() function for no exchange when dw = 0.0."""
+ def test_tsmfk01_no_rex1(self):
+ """Test the r2eff_tsmfk01() function for no exchange when dw =
0.0."""
# Parameter reset.
self.dw = 0.0
@@ -107,8 +105,8 @@
self.calc_r2eff()
- def test_b14_no_rex2(self):
- """Test the r2eff_b14() function for no exchange when pA = 1.0."""
+ def test_tsmfk01_no_rex2(self):
+ """Test the r2eff_tsmfk01() function for no exchange when pA =
1.0."""
# Parameter reset.
self.pA = 1.0
@@ -117,8 +115,8 @@
self.calc_r2eff()
- def test_b14_no_rex3(self):
- """Test the r2eff_b14() function for no exchange when kex = 0.0."""
+ def test_tsmfk01_no_rex3(self):
+ """Test the r2eff_tsmfk01() function for no exchange when kex =
0.0."""
# Parameter reset.
self.kex = 0.0
@@ -127,8 +125,8 @@
self.calc_r2eff()
- def test_b14_no_rex4(self):
- """Test the r2eff_b14() function for no exchange when dw = 0.0 and
pA = 1.0."""
+ def test_tsmfk01_no_rex4(self):
+ """Test the r2eff_tsmfk01() function for no exchange when dw = 0.0
and pA = 1.0."""
# Parameter reset.
self.pA = 1.0
@@ -138,8 +136,8 @@
self.calc_r2eff()
- def test_b14_no_rex5(self):
- """Test the r2eff_b14() function for no exchange when dw = 0.0 and
kex = 0.0."""
+ def test_tsmfk01_no_rex5(self):
+ """Test the r2eff_tsmfk01() function for no exchange when dw = 0.0
and kex = 0.0."""
# Parameter reset.
self.dw = 0.0
@@ -149,8 +147,8 @@
self.calc_r2eff()
- def test_b14_no_rex6(self):
- """Test the r2eff_b14() function for no exchange when pA = 1.0 and
kex = 0.0."""
+ def test_tsmfk01_no_rex6(self):
+ """Test the r2eff_tsmfk01() function for no exchange when pA = 1.0
and kex = 0.0."""
# Parameter reset.
self.pA = 1.0
@@ -160,8 +158,8 @@
self.calc_r2eff()
- def test_b14_no_rex7(self):
- """Test the r2eff_b14() function for no exchange when dw = 0.0, pA =
1.0, and kex = 0.0."""
+ def test_tsmfk01_no_rex7(self):
+ """Test the r2eff_tsmfk01() function for no exchange when dw = 0.0,
pA = 1.0, and kex = 0.0."""
# Parameter reset.
self.dw = 0.0
@@ -169,3 +167,4 @@
# Calculate and check the R2eff values.
self.calc_r2eff()
+
r23446 - /branches/disp_speed/test_suite/unit_tests/_lib/_dispersion/test_tsmfk01.py