r17083 - in /branches/interatomic/test_suite/system_tests: n_state_model.py scripts/n_state_model/pcs_to_rdc.py -- June 28, 2012 - 11:13

Author: bugman
Date: Thu Jun 28 11:13:22 2012
New Revision: 17083

URL: http://svn.gna.org/viewcvs/relax?rev=17083&view=rev
Log:
Fixes for the N_state_model.test_pcs_to_rdc system test for the interatomic 
data design.


Modified:
    branches/interatomic/test_suite/system_tests/n_state_model.py
    
branches/interatomic/test_suite/system_tests/scripts/n_state_model/pcs_to_rdc.py

Modified: branches/interatomic/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/n_state_model.py?rev=17083&r1=17082&r2=17083&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/n_state_model.py (original)
+++ branches/interatomic/test_suite/system_tests/n_state_model.py Thu Jun 28 
11:13:22 2012
@@ -562,9 +562,9 @@
         self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'pcs_to_rdc.py')
 
         # Test the values.
-        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].rdc_bc['A'], 
4.1319413321530014)
-        self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].rdc_bc['A'], 
-9.5802642470087989)
-        self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].rdc_bc['A'], 
-16.244078605100817)
+        self.assertAlmostEqual(cdp.interatomic[0].rdc_bc['A'], 
4.1319413321530014)
+        self.assertAlmostEqual(cdp.interatomic[1].rdc_bc['A'], 
-9.5802642470087989)
+        self.assertAlmostEqual(cdp.interatomic[2].rdc_bc['A'], 
-16.244078605100817)
 
 
     def test_rdc_tensor(self):

Modified: 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/pcs_to_rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/n_state_model/pcs_to_rdc.py?rev=17083&r1=17082&r2=17083&view=diff
==============================================================================
--- 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/pcs_to_rdc.py
 (original)
+++ 
branches/interatomic/test_suite/system_tests/scripts/n_state_model/pcs_to_rdc.py
 Thu Jun 28 11:13:22 2012
@@ -2,7 +2,7 @@
 from os import sep
 
 # relax imports.
-from generic_fns.mol_res_spin import spin_loop
+from generic_fns.interatomic import interatomic_loop
 from physical_constants import NH_BOND_LENGTH_RDC, dipolar_constant, g15N, 
g1H
 from status import Status; status = Status()
 
@@ -18,6 +18,7 @@
 
 # Load the spins.
 self._execute_uf(uf_name='structure.load_spins', spin_id='@N')
+self._execute_uf(uf_name='structure.load_spins', spin_id='@H')
 
 # Define the magnetic dipole-dipole relaxation interaction.
 self._execute_uf(uf_name='dipole_pair.define', spin_id1='@N', spin_id2='@H', 
direct_bond=True)
@@ -48,9 +49,9 @@
 # Set the RDC data.
 rdcs = [-1.390, -6.270, -9.650]
 i = 0
-for spin in spin_loop():
-    spin.rdc = {}
-    spin.rdc[tensor] = rdcs[i]
+for interatom in interatomic_loop():
+    interatom.rdc = {}
+    interatom.rdc[tensor] = rdcs[i]
     i += 1
 
 # Back calc.