r17094 - in /branches/interatomic/test_suite/system_tests: interatomic.py scripts/interatomic_tests.py -- June 28, 2012 - 14:43

Author: bugman
Date: Thu Jun 28 14:43:48 2012
New Revision: 17094

URL: http://svn.gna.org/viewcvs/relax?rev=17094&view=rev
Log:
Expanded the Interatomic.test_manipulation system test to demonstrate a few 
current failures.


Modified:
    branches/interatomic/test_suite/system_tests/interatomic.py
    branches/interatomic/test_suite/system_tests/scripts/interatomic_tests.py

Modified: branches/interatomic/test_suite/system_tests/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/interatomic.py?rev=17094&r1=17093&r2=17094&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/interatomic.py (original)
+++ branches/interatomic/test_suite/system_tests/interatomic.py Thu Jun 28 
14:43:48 2012
@@ -43,10 +43,10 @@
         self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'interatomic_tests.py')
 
         # The data.
-        select = [True, False] + [True]*3 + [False]*2 + [True]*5 + [False]*2
+        select = [True, False] + [True]*3 + [False]*2 + [True]*5 + [False]*2 
+ [True, False]
 
         # Check the data.
-        self.assertEqual(len(cdp.interatomic), 14)
+        self.assertEqual(len(cdp.interatomic), 16)
         for i in range(len(cdp.interatomic)):
             # A print out to know where the problem is.
             print("Checking container:  %-30s %-30s" % 
(cdp.interatomic[i].spin_id1, cdp.interatomic[i].spin_id2))

Modified: 
branches/interatomic/test_suite/system_tests/scripts/interatomic_tests.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/interatomic_tests.py?rev=17094&r1=17093&r2=17094&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/scripts/interatomic_tests.py 
(original)
+++ branches/interatomic/test_suite/system_tests/scripts/interatomic_tests.py 
Thu Jun 28 14:43:48 2012
@@ -40,3 +40,11 @@
 
 # Some more selection changes.
 self._execute_uf(uf_name='deselect.interatom', spin_id1='@C2')
+
+# Create a new molecule with 2 interatomic data containers.
+self._execute_uf(uf_name='spin.create', spin_name='N', res_name='Gly', 
res_num=1, mol_name='Poly-gly')
+self._execute_uf(uf_name='spin.create', spin_name='H', res_name='Gly', 
res_num=1, mol_name='Poly-gly')
+self._execute_uf(uf_name='spin.create', spin_name='N', res_name='Gly', 
res_num=2, mol_name='Poly-gly')
+self._execute_uf(uf_name='spin.create', spin_name='H', res_name='Gly', 
res_num=2, mol_name='Poly-gly')
+self._execute_uf(uf_name='dipole_pair.define', spin_id1='#Poly-gly:N', 
spin_id2='#Poly-gly:H', direct_bond=True)
+self._execute_uf(uf_name='deselect.interatom', spin_id1=':2')