r8662 - /branches/ave_noe/test_suite/system_tests/scripts/phthalic_acid_noes.py -- January 27, 2009 - 11:10

Author: bugman
Date: Tue Jan 27 11:10:45 2009
New Revision: 8662

URL: http://svn.gna.org/viewcvs/relax?rev=8662&view=rev
Log:
Modified the phthalic acid NOE restraint reading test to include pseudo-atoms.


Modified:
    branches/ave_noe/test_suite/system_tests/scripts/phthalic_acid_noes.py

Modified: 
branches/ave_noe/test_suite/system_tests/scripts/phthalic_acid_noes.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/ave_noe/test_suite/system_tests/scripts/phthalic_acid_noes.py?rev=8662&r1=8661&r2=8662&view=diff
==============================================================================
--- branches/ave_noe/test_suite/system_tests/scripts/phthalic_acid_noes.py 
(original)
+++ branches/ave_noe/test_suite/system_tests/scripts/phthalic_acid_noes.py 
Tue Jan 27 11:10:45 2009
@@ -5,6 +5,16 @@
 
 # Path of the relaxation data.
 DATA_PATH = sys.path[-1] + '/test_suite/shared_data/'
+
+# Pseudo-atoms.
+PSEUDO = [
+['@Q7', ['@H16', '@H17', '@H18']],
+['@Q9', ['@H20', '@H21', '@H22']],
+['@Q10', ['@H23', '@H24', '@H25']]
+]
+
+# Clear out the data store.
+reset()
 
 # Create the data pipe.
 pipe.create('test', 'N-state')
@@ -15,6 +25,10 @@
 # Load all protons as the sequence.
 structure.load_spins('@*H*', ave_pos=False)
 
+# Create the pseudo-atoms.
+for i in range(len(PSEUDO)):
+    spin.create_pseudo(spin_name=PSEUDO[i][0], res_id=None, mol_id=None, 
members=PSEUDO[i][1], averaging='linear')
+
 # Read the NOE restraints.
 noe.read_restraints(file='phthalic_acid', dir=DATA_PATH+'noe_restraints')