r20978 - /branches/relax_disp/test_suite/system_tests/relax_disp.py -- September 11, 2013 - 13:03

Author: bugman
Date: Wed Sep 11 13:03:45 2013
New Revision: 20978

URL: http://svn.gna.org/viewcvs/relax?rev=20978&view=rev
Log:
Added systemtests for conversion of kex to k_AB/k_BA for models where kex and 
pA is present.

Progress sr #3071: https://gna.org/support/index.php?3071 - Implementation of 
Tollinger/Kay dispersion model (2001)
Following the guide at: 
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax

Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_ 
gmail_dot_com

Signed-off-by: Edward d'Auvergne <edward@xxxxxxxxxxxxx>

Modified:
    branches/relax_disp/test_suite/system_tests/relax_disp.py

Modified: branches/relax_disp/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/relax_disp.py?rev=20978&r1=20977&r2=20978&view=diff
==============================================================================
--- branches/relax_disp/test_suite/system_tests/relax_disp.py (original)
+++ branches/relax_disp/test_suite/system_tests/relax_disp.py Wed Sep 11 
13:03:45 2013
@@ -413,6 +413,14 @@
         self.assertAlmostEqual(spin71.kex/1000, 1880.19125196059/1000, 4)
         self.assertAlmostEqual(spin71.chi2, 1.37893840351891, 4)
 
+        # Test the conversion to k_AB from kex and pA.
+        self.assertEqual(spin70.k_AB, spin70.kex * (1.0 - spin70.pA))
+        self.assertEqual(spin71.k_AB, spin71.kex * (1.0 - spin71.pA))
+
+        # Test the conversion to k_BA from kex and pA.
+        self.assertEqual(spin70.k_BA, spin70.kex * spin70.pA)
+        self.assertEqual(spin71.k_BA, spin71.kex * spin71.pA)
+
 
     def test_hansen_cpmg_data_to_cr72_full(self):
         """Optimisation of Dr. Flemming Hansen's CPMG data to the CR72 full 
dispersion model.
@@ -472,6 +480,14 @@
         self.assertAlmostEqual(spin71.kex/1000, 1879.92365648789/1000, 4)
         self.assertAlmostEqual(spin71.chi2, 1.37893732634858, 4)
 
+        # Test the conversion to k_AB from kex and pA.
+        self.assertEqual(spin70.k_AB, spin70.kex * (1.0 - spin70.pA))
+        self.assertEqual(spin71.k_AB, spin71.kex * (1.0 - spin71.pA))
+
+        # Test the conversion to k_BA from kex and pA.
+        self.assertEqual(spin70.k_BA, spin70.kex * spin70.pA)
+        self.assertEqual(spin71.k_BA, spin71.kex * spin71.pA)
+
 
     def test_hansen_cpmg_data_to_it99(self):
         """Optimisation of Dr. Flemming Hansen's CPMG data to the IT99 
dispersion model.
@@ -624,6 +640,14 @@
         self.assertAlmostEqual(spin71.dw, 4.58200738669362, 4)
         self.assertAlmostEqual(spin71.kex/1000, 1821.36206334352/1000, 4)
         self.assertAlmostEqual(spin71.chi2, 1.37073030640607, 4)
+
+        # Test the conversion to k_AB from kex and pA.
+        self.assertEqual(spin70.k_AB, spin70.kex * (1.0 - spin70.pA))
+        self.assertEqual(spin71.k_AB, spin71.kex * (1.0 - spin71.pA))
+
+        # Test the conversion to k_BA from kex and pA.
+        self.assertEqual(spin70.k_BA, spin70.kex * spin70.pA)
+        self.assertEqual(spin71.k_BA, spin71.kex * spin71.pA)
 
 
     def test_hansen_cpmg_data_to_ns_cpmg_2site_3D_full(self):
@@ -684,6 +708,13 @@
         self.assertAlmostEqual(spin71.kex/1000, 1784.38535768035/1000, 4)
         self.assertAlmostEqual(spin71.chi2, 1.37073477904824, 4)
 
+        # Test the conversion to k_AB from kex and pA.
+        self.assertEqual(spin70.k_AB, spin70.kex * (1.0 - spin70.pA))
+        self.assertEqual(spin71.k_AB, spin71.kex * (1.0 - spin71.pA))
+
+        # Test the conversion to k_BA from kex and pA.
+        self.assertEqual(spin70.k_BA, spin70.kex * spin70.pA)
+        self.assertEqual(spin71.k_BA, spin71.kex * spin71.pA)
 
     def test_hansen_cpmg_data_to_ns_cpmg_2site_expanded(self):
         """Optimisation of Dr. Flemming Hansen's CPMG data to the 'NS CPMG 
2-site expanded' dispersion model.
@@ -736,6 +767,14 @@
         self.assertAlmostEqual(spin71.kex/1000, 1804.11925367563/1000, 4)
         self.assertAlmostEqual(spin71.chi2, 1.37066812455524, 4)
 
+        # Test the conversion to k_AB from kex and pA.
+        self.assertEqual(spin70.k_AB, spin70.kex * (1.0 - spin70.pA))
+        self.assertEqual(spin71.k_AB, spin71.kex * (1.0 - spin71.pA))
+
+        # Test the conversion to k_BA from kex and pA.
+        self.assertEqual(spin70.k_BA, spin70.kex * spin70.pA)
+        self.assertEqual(spin71.k_BA, spin71.kex * spin71.pA)
+
 
     def test_hansen_cpmg_data_to_ns_cpmg_2site_star(self):
         """Optimisation of Dr. Flemming Hansen's CPMG data to the 'NS CPMG 
2-site star' dispersion model.
@@ -787,6 +826,14 @@
         self.assertAlmostEqual(spin71.dw, 4.58279535811262, 1)
         self.assertAlmostEqual(spin71.kex/1000, 1822.71231082936/1000, 1)
         self.assertAlmostEqual(spin71.chi2, 1.37073226641439, 1)
+
+        # Test the conversion to k_AB from kex and pA.
+        self.assertEqual(spin70.k_AB, spin70.kex * (1.0 - spin70.pA))
+        self.assertEqual(spin71.k_AB, spin71.kex * (1.0 - spin71.pA))
+
+        # Test the conversion to k_BA from kex and pA.
+        self.assertEqual(spin70.k_BA, spin70.kex * spin70.pA)
+        self.assertEqual(spin71.k_BA, spin71.kex * spin71.pA)
 
 
     def test_hansen_cpmg_data_to_ns_cpmg_2site_star_full(self):
@@ -846,6 +893,14 @@
         self.assertAlmostEqual(spin71.dw, 4.62165297676464, 2)
         self.assertAlmostEqual(spin71.kex/1000, 1726.04734055636/1000, 2)
         self.assertAlmostEqual(spin71.chi2, 1.37098328375176, 1)
+
+        # Test the conversion to k_AB from kex and pA.
+        self.assertEqual(spin70.k_AB, spin70.kex * (1.0 - spin70.pA))
+        self.assertEqual(spin71.k_AB, spin71.kex * (1.0 - spin71.pA))
+
+        # Test the conversion to k_BA from kex and pA.
+        self.assertEqual(spin70.k_BA, spin70.kex * spin70.pA)
+        self.assertEqual(spin71.k_BA, spin71.kex * spin71.pA)
 
 
     def test_hansen_cpmgfit_input(self):