r17190 - /branches/absolute_rdc/test_suite/system_tests/scripts/n_state_model/absolute_rdcs.py -- July 04, 2012 - 11:34

Author: bugman
Date: Wed Jul  4 11:34:43 2012
New Revision: 17190

URL: http://svn.gna.org/viewcvs/relax?rev=17190&view=rev
Log:
Converted the N-state model absolute_rdcs.py system test script to the 
interatomic data design.


Modified:
    
branches/absolute_rdc/test_suite/system_tests/scripts/n_state_model/absolute_rdcs.py

Modified: 
branches/absolute_rdc/test_suite/system_tests/scripts/n_state_model/absolute_rdcs.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/absolute_rdc/test_suite/system_tests/scripts/n_state_model/absolute_rdcs.py?rev=17190&r1=17189&r2=17190&view=diff
==============================================================================
--- 
branches/absolute_rdc/test_suite/system_tests/scripts/n_state_model/absolute_rdcs.py
 (original)
+++ 
branches/absolute_rdc/test_suite/system_tests/scripts/n_state_model/absolute_rdcs.py
 Wed Jul  4 11:34:43 2012
@@ -11,7 +11,7 @@
 DATA_PATH = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep+'CaM'
 STRUCT_PATH = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'structures'
 
-# Create a data pipe.
+# Create the data pipe.
 self._execute_uf(uf_name='pipe.create', pipe_name='abs', pipe_type='N-state')
 
 # Load the CaM structure.
@@ -20,17 +20,18 @@
 # Load the spins.
 self._execute_uf(uf_name='structure.load_spins')
 
-# Load the NH vectors.
-self._execute_uf(uf_name='structure.vectors', spin_id='@N', attached='H', 
ave=False)
+# 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=1.041 * 1e-10)
+self._execute_uf(uf_name='dipole_pair.unit_vectors', ave=False)
 
-# Set the values needed to calculate the dipolar constant.
-self._execute_uf(1.041 * 1e-10, 'r', spin_id="@N", uf_name='value.set')
-self._execute_uf('15N', 'heteronuc_type', spin_id="@N", uf_name='value.set')
-self._execute_uf('1H', 'proton_type', spin_id="@N", uf_name='value.set')
+# Set the nuclear isotope.
+self._execute_uf(uf_name='spin.isotope', isotope='15N', spin_id='@N')
+self._execute_uf(uf_name='spin.isotope', isotope='1H', spin_id='@H')
 
 # Load the RDCs (both a signed and absolute value version).
-self._execute_uf(uf_name='rdc.read', align_id='signed', file='synth_rdc', 
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)
-#self._execute_uf(uf_name='rdc.read', align_id='abs', file='synth_rdc_abs', 
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, absolute=True)
+self._execute_uf(uf_name='rdc.read', align_id='signed', file='synth_rdc', 
dir=DATA_PATH, spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=None)
+self._execute_uf(uf_name='rdc.read', align_id='abs', file='synth_rdc_abs', 
dir=DATA_PATH, spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=None, 
absolute=True)
 
 # Set up the model.
 self._execute_uf(uf_name='n_state_model.select_model', model='fixed')