Author: bugman
Date: Thu May 22 14:05:01 2014
New Revision: 23327
URL: http://svn.gna.org/viewcvs/relax?rev=23327&view=rev
Log:
Added 7 unit tests demonstrating edge case 'no Rex' failures of the 'NS CPMG
2-site expanded' model.
This follows from the ideas in the post
http://article.gmane.org/gmane.science.nmr.relax.devel/5858.
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.
Such tests should be replicated for all dispersion models.
Added:
trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py
Modified:
trunk/test_suite/unit_tests/_lib/_dispersion/__init__.py
Modified: trunk/test_suite/unit_tests/_lib/_dispersion/__init__.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/unit_tests/_lib/_dispersion/__init__.py?rev=23327&r1=23326&r2=23327&view=diff
==============================================================================
--- trunk/test_suite/unit_tests/_lib/_dispersion/__init__.py (original)
+++ trunk/test_suite/unit_tests/_lib/_dispersion/__init__.py Thu May 22
14:05:01 2014
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2013 Edward d'Auvergne
#
+# Copyright (C) 2013-2014 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -21,5 +21,6 @@
__all__ = [
- 'test___init__'
+ 'test___init__',
+ 'test_ns_cpmg_2site_expanded'
]
Added:
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=23327&view=auto
==============================================================================
---
trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py
(added)
+++
trunk/test_suite/unit_tests/_lib/_dispersion/test_ns_cpmg_2site_expanded.py
Thu May 22 14:05:01 2014
@@ -0,0 +1,156 @@
+###############################################################################
+#
#
+# Copyright (C) 2014 Edward d'Auvergne
#
+#
#
+# This file is part of the program relax (http://www.nmr-relax.com).
#
+#
#
+# This program is free software: you can redistribute it and/or modify
#
+# it under the terms of the GNU General Public License as published by
#
+# the Free Software Foundation, either version 3 of the License, or
#
+# (at your option) any later version.
#
+#
#
+# This program is distributed in the hope that it will be useful,
#
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
#
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#
+# GNU General Public License for more details.
#
+#
#
+# You should have received a copy of the GNU General Public License
#
+# along with this program. If not, see <http://www.gnu.org/licenses/>.
#
+#
#
+###############################################################################
+
+# Python module imports.
+from numpy import array, float64, int16, zeros
+from unittest import TestCase
+
+# relax module imports.
+from lib.dispersion.ns_cpmg_2site_expanded import
r2eff_ns_cpmg_2site_expanded
+
+
+class Test_ns_cpmg_2site_expanded(TestCase):
+ """Unit tests for the lib.dispersion.ns_cpmg_2site_expanded relax
module."""
+
+ def setUp(self):
+ """Set up for all unit tests."""
+
+ # Default parameter values.
+ self.r20 = 2.0
+ self.pA = 0.9
+ self.dw = 0.5
+ self.kex = 100.0
+
+ # Required data structures.
+ self.num_points = 3
+ self.tcp = array([0.1, 0.2, 0.3], float64)
+ self.R2eff = zeros(3, float64)
+ self.num_cpmg = array([1, 2, 3], int16)
+
+
+ def calc_r2eff(self):
+ """Calculate and check the R2eff values."""
+
+ # Parameter conversions.
+ 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)
+
+ # Check all R2eff values.
+ for i in range(self.num_points):
+ self.assertAlmostEqual(self.R2eff[i], 2.0)
+
+
+ def param_conversion(self, pA=None, kex=None):
+ """Convert the parameters.
+
+ @keyword pA: The population of state A.
+ @type pA: float
+ @keyword kex: The rate of exchange.
+ @type kex: float
+ @return: The parameters {k_AB, k_BA}.
+ @rtype: tuple of float
+ """
+
+ # Calculate pB.
+ pB = 1.0 - pA
+
+ # Exchange rates.
+ k_BA = pA * kex
+ k_AB = pB * kex
+
+ # Return all values.
+ return k_AB, k_BA
+
+
+ def test_ns_cpmg_2site_expanded_no_rex1(self):
+ """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange
when dw = 0.0."""
+
+ # Parameter reset.
+ self.dw = 0.0
+
+ # Calculate and check the R2eff values.
+ self.calc_r2eff()
+
+
+ def test_ns_cpmg_2site_expanded_no_rex2(self):
+ """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange
when pA = 1.0."""
+
+ # Parameter reset.
+ self.pA = 1.0
+
+ # Calculate and check the R2eff values.
+ self.calc_r2eff()
+
+
+ def test_ns_cpmg_2site_expanded_no_rex3(self):
+ """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange
when kex = 0.0."""
+
+ # Parameter reset.
+ self.kex = 0.0
+
+ # Calculate and check the R2eff values.
+ self.calc_r2eff()
+
+
+ def test_ns_cpmg_2site_expanded_no_rex4(self):
+ """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange
when dw = 0.0 and pA = 1.0."""
+
+ # Parameter reset.
+ self.pA = 1.0
+ self.dw = 0.0
+
+ # Calculate and check the R2eff values.
+ self.calc_r2eff()
+
+
+ def test_ns_cpmg_2site_expanded_no_rex5(self):
+ """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange
when dw = 0.0 and kex = 0.0."""
+
+ # Parameter reset.
+ self.dw = 0.0
+ self.kex = 0.0
+
+ # Calculate and check the R2eff values.
+ self.calc_r2eff()
+
+
+ def test_ns_cpmg_2site_expanded_no_rex6(self):
+ """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange
when pA = 1.0 and kex = 0.0."""
+
+ # Parameter reset.
+ self.pA = 1.0
+ self.kex = 0.0
+
+ # Calculate and check the R2eff values.
+ self.calc_r2eff()
+
+
+ def test_ns_cpmg_2site_expanded_no_rex7(self):
+ """Test the r2eff_ns_cpmg_2site_expanded() function for no exchange
when dw = 0.0, pA = 1.0, and kex = 0.0."""
+
+ # Parameter reset.
+ self.dw = 0.0
+ self.kex = 0.0
+
+ # Calculate and check the R2eff values.
+ self.calc_r2eff()
r23327 - in /trunk/test_suite/unit_tests/_lib/_dispersion: __init__.py test_ns_cpmg_2site_expanded.py