r21439 - /trunk/test_suite/system_tests/n_state_model.py -- November 14, 2013 - 11:34

Author: bugman
Date: Thu Nov 14 11:34:18 2013
New Revision: 21439

URL: http://svn.gna.org/viewcvs/relax?rev=21439&view=rev
Log:
Added some RDC data checks to the 
N_state_model.test_pyrotartaric_anhydride_rdcs system test.

This is to demonstrate a problem with the data assembly function 
pipe_control.rdc.return_rdc_data().


Modified:
    trunk/test_suite/system_tests/n_state_model.py

Modified: trunk/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/n_state_model.py?rev=21439&r1=21438&r2=21439&view=diff
==============================================================================
--- trunk/test_suite/system_tests/n_state_model.py (original)
+++ trunk/test_suite/system_tests/n_state_model.py Thu Nov 14 11:34:18 2013
@@ -21,7 +21,7 @@
 
 # Python module imports.
 from math import pi
-from numpy import array
+from numpy import array, float64
 from numpy.linalg import norm
 from os import listdir, sep
 from tempfile import mkdtemp
@@ -34,6 +34,7 @@
 from pipe_control.interatomic import interatomic_loop, return_interatom
 from pipe_control.mol_res_spin import return_spin, spin_index_loop, spin_loop
 from pipe_control.pipes import get_pipe
+from pipe_control.rdc import return_rdc_data
 from status import Status; status = Status()
 from test_suite.system_tests.base_classes import SystemTestCase
 
@@ -967,6 +968,18 @@
         # Execute the script.
         self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'pyrotartaric_anhydride.py')
 
+        # Get the RDC data.
+        rdcs, rdc_err, rdc_weight, rdc_vector, rdc_dj, absolute_rdc, 
T_flags, j_couplings, rdc_pseudo_flags = return_rdc_data()
+
+        # The data as it should be.
+        ids = ['@9 - @Q9', '@4 - @6', '@5 - @7', '@5 - @8', '@1 - @6', '@3 - 
@6', '@5 - @6', '@9 - @6', '@1 - @7', '@3 - @7', '@4 - @7', '@9 - @7', '@1 - 
@8', '@3 - @8', '@4 - @8', '@9 - @8', '@3 - @Q9', '@4 - @Q9', '@5 - @Q9']
+        real_rdcs = array([7.051710295953332, 14.64956993990, 
-9.80224941614,  4.49085022708,  1.16041049951,  0.57071216172,  
3.68667449742, -2.26063357144, -4.77232431456, -0.17007443173,  
2.37501105989,  1.64523216045, -0.94447557779,  0.06213688971,  
1.48958862680,  0.21349779284, -1.2400897128766667, -1.8997427023766667, 
-0.0129325208733333], float64)
+
+        # Check the RDC data.
+        for i in range(len(ids)):
+            print("Spin pair '%s'." % ids[i])
+            self.assertEqual(real_rdcs[i], rdcs[0, i])
+
         # Test the optimised values.
         self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.0001756305, 5)
         self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.000278497, 5)