r17035 - in /branches/interatomic/test_suite/system_tests: ./ scripts/ -- June 22, 2012 - 16:50

Author: bugman
Date: Fri Jun 22 16:50:42 2012
New Revision: 17035

URL: http://svn.gna.org/viewcvs/relax?rev=17035&view=rev
Log:
Converted all of the J(w) mapping system tests to the interatomic data design.


Modified:
    branches/interatomic/test_suite/system_tests/jw_mapping.py
    branches/interatomic/test_suite/system_tests/scripts/jw_mapping.py
    
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_calc_test.py
    
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_set_value.py

Modified: branches/interatomic/test_suite/system_tests/jw_mapping.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/jw_mapping.py?rev=17035&r1=17034&r2=17035&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/jw_mapping.py (original)
+++ branches/interatomic/test_suite/system_tests/jw_mapping.py Fri Jun 22 
16:50:42 2012
@@ -78,7 +78,6 @@
 
         # Loop over residues.
         for res in residue_loop():
-            self.assertAlmostEqual(res.spin[0].r, NH_BOND_LENGTH)
             self.assertAlmostEqual(res.spin[0].csa, N15_CSA)
 
 

Modified: branches/interatomic/test_suite/system_tests/scripts/jw_mapping.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/jw_mapping.py?rev=17035&r1=17034&r2=17035&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/scripts/jw_mapping.py 
(original)
+++ branches/interatomic/test_suite/system_tests/scripts/jw_mapping.py Fri 
Jun 22 16:50:42 2012
@@ -20,12 +20,18 @@
 self._execute_uf(uf_name='relax_data.read', ri_id='R2_600',  ri_type='R2',  
frq=600.0*1e6, 
file=status.install_path+sep+'test_suite'+sep+'shared_data'+sep+'jw_mapping'+sep+'R2.dat',
 res_num_col=1, res_name_col=2, data_col=3, error_col=4)
 self._execute_uf(uf_name='relax_data.read', ri_id='NOE_600', ri_type='NOE', 
frq=600.0*1e6, 
file=status.install_path+sep+'test_suite'+sep+'shared_data'+sep+'jw_mapping'+sep+'noe.dat',
 res_num_col=1, res_name_col=2, data_col=3, error_col=4)
 
-# Set the nuclei types
-self._execute_uf(uf_name='value.set', val='15N', param='heteronuc_type')
-self._execute_uf(uf_name='value.set', val='1H', param='proton_type')
+# Set the spin information.
+spin.name('N')
+spin.element('N')
+sequence.attach_protons()
+spin.isotope('15N', spin_id='@N')
+spin.isotope('1H', spin_id='@H')
 
-# Set the bond length and CSA values.
-self._execute_uf(uf_name='value.set', val=1.02 * 1e-10, param='r')
+# Define the magnetic dipole-dipole relaxation interaction.
+self._execute_uf(uf_name='dipole_pair.define', spin_id1='@N', spin_id2='@H', 
direct_bond=True)
+self._execute_uf(uf_name='dipole_pair.set_dist', spin_id1='@N', 
spin_id2='@H', ave_dist=1.02 * 1e-10)
+
+# Define the chemical shift relaxation interaction.
 self._execute_uf(uf_name='value.set', val=-172 * 1e-6, param='csa')
 
 # Set the frequency.

Modified: 
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_calc_test.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/jw_mapping_calc_test.py?rev=17035&r1=17034&r2=17035&view=diff
==============================================================================
--- 
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_calc_test.py 
(original)
+++ 
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_calc_test.py 
Fri Jun 22 16:50:42 2012
@@ -24,11 +24,19 @@
 for i in xrange(len(ri_ids)):
     self._execute_uf(uf_name='relax_data.read', ri_id=ri_ids[i], 
ri_type=ri_type[i], frq=frq[i], file=data_paths[i], res_num_col=1, 
res_name_col=2, data_col=3, error_col=4)
 
-# Set r, csa, heteronucleus type, and proton type.
-self._execute_uf(uf_name='value.set', val=NH_BOND_LENGTH, param='r')
+# Set the spin information.
+spin.name('N')
+spin.element('N')
+sequence.attach_protons()
+spin.isotope('15N', spin_id='@N')
+spin.isotope('1H', 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)
+self._execute_uf(uf_name='dipole_pair.set_dist', spin_id1='@N', 
spin_id2='@H', ave_dist=1.02 * 1e-10)
+
+# Define the chemical shift relaxation interaction.
 self._execute_uf(uf_name='value.set', val=N15_CSA, param='csa')
-self._execute_uf(uf_name='value.set', val='15N', param='heteronuc_type')
-self._execute_uf(uf_name='value.set', val='1H', param='proton_type')
 
 # Select the frequency.
 self._execute_uf(uf_name='jw_mapping.set_frq', frq=600.0 * 1e6)

Modified: 
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_set_value.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/scripts/jw_mapping_set_value.py?rev=17035&r1=17034&r2=17035&view=diff
==============================================================================
--- 
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_set_value.py 
(original)
+++ 
branches/interatomic/test_suite/system_tests/scripts/jw_mapping_set_value.py 
Fri Jun 22 16:50:42 2012
@@ -4,7 +4,7 @@
 from os import sep
 
 # relax module imports.
-from physical_constants import N15_CSA, NH_BOND_LENGTH
+from physical_constants import N15_CSA
 from status import Status; status = Status()
 
 
@@ -12,5 +12,4 @@
 self._execute_uf(uf_name='sequence.read', file='test_seq', 
dir=status.install_path + sep+'test_suite'+sep+'shared_data', res_num_col=1, 
res_name_col=2)
 
 # Try to set the values.
-self._execute_uf(uf_name='value.set', val=NH_BOND_LENGTH, param='r')
 self._execute_uf(uf_name='value.set', val=N15_CSA, param='csa')