r17561 - in /trunk/test_suite/system_tests: model_free.py scripts/model_free/dauvergne_protocol.py -- September 25, 2012 - 15:21

Author: bugman
Date: Tue Sep 25 15:21:43 2012
New Revision: 17561

URL: http://svn.gna.org/viewcvs/relax?rev=17561&view=rev
Log:
Modified the Mf.test_dauvergne_protocol system test to catch bug #20197 
(https://gna.org/bugs/?20197).

The sphere test data NE1 and HE1 data is now being used in this system test, 
triggering the bug.


Modified:
    trunk/test_suite/system_tests/model_free.py
    trunk/test_suite/system_tests/scripts/model_free/dauvergne_protocol.py

Modified: trunk/test_suite/system_tests/model_free.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/model_free.py?rev=17561&r1=17560&r2=17561&view=diff
==============================================================================
--- trunk/test_suite/system_tests/model_free.py (original)
+++ trunk/test_suite/system_tests/model_free.py Tue Sep 25 15:21:43 2012
@@ -298,24 +298,28 @@
         self.assertAlmostEqual(cdp.chi2, 4e-19)
 
         # The spin info.
-        mol_names = ["sphere_mol1"] * 18
-        res_names = ["GLY"] * 18
+        mol_names = ["sphere_mol1"] * 20
+        res_names = ["GLY"] * 20
         res_nums = []
         for i in range(1, 10):
             res_nums.append(i)
             res_nums.append(i)
-        spin_names = ["N", "H"] * 9
-        spin_nums = range(1, 19)
-        isotopes = ["15N", "1H"] * 9
-        csa = [-172e-6, None] * 9
-        select = [True, False] * 9
-        fixed = [False, False] * 9
-        s2 = [0.8, None] * 9
-        te = [20e-12, None] * 9
+        res_nums.append(i)
+        res_nums.append(i)
+        spin_names = ["N", "H"] * 9 + ["NE1", "HE1"]
+        spin_nums = range(1, 21)
+        isotopes = ["15N", "1H"] * 10
+        csa = [-172e-6, None] * 10
+        select = [True, False] * 10
+        fixed = [False, False] * 10
+        s2 = [0.8, None] * 10
+        te = [20e-12, None] * 10
 
         # Check the spin data.
         i = 0
+        print `res_nums`
         for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
+            print i
             # The ID info.
             self.assertEqual(mol_name, mol_names[i])
             self.assertEqual(res_name, res_names[i])

Modified: 
trunk/test_suite/system_tests/scripts/model_free/dauvergne_protocol.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/model_free/dauvergne_protocol.py?rev=17561&r1=17560&r2=17561&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/model_free/dauvergne_protocol.py 
(original)
+++ trunk/test_suite/system_tests/scripts/model_free/dauvergne_protocol.py 
Tue Sep 25 15:21:43 2012
@@ -191,8 +191,10 @@
 # Set up the 15N and 1H spins.
 structure.load_spins('@N', ave_pos=True)
 structure.load_spins('@H', ave_pos=True)
-spin.isotope('15N', spin_id='@N')
-spin.isotope('1H', spin_id='@H')
+structure.load_spins('@NE1', ave_pos=True)
+structure.load_spins('@HE1', ave_pos=True)
+spin.isotope('15N', spin_id='@N*')
+spin.isotope('1H', spin_id='@H*')
 
 # Load the relaxation data.
 relax_data.read(ri_id='R1_900',  ri_type='R1',  frq=900*1e6, 
file='r1.900.out',  dir=data_path, mol_name_col=1, res_num_col=2, 
res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
@@ -204,11 +206,12 @@
 
 # Define the magnetic dipole-dipole relaxation interaction.
 dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
-dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)
+dipole_pair.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True)
+dipole_pair.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.02 * 1e-10)
 dipole_pair.unit_vectors()
 
 # Define the chemical shift relaxation interaction.
-value.set(-172 * 1e-6, 'csa', spin_id='@N')
+value.set(-172 * 1e-6, 'csa', spin_id='@N*')
 
 
 # Execution.