r10970 - in /1.3/test_suite/system_tests: model_free.py scripts/generate_ri.py -- March 10, 2010 - 18:45

Author: bugman
Date: Wed Mar 10 18:45:10 2010
New Revision: 10970

URL: http://svn.gna.org/viewcvs/relax?rev=10970&view=rev
Log:
The back-calculation of Ri data via model-free and diffusion tensors has been 
added to the system tests.


Added:
    1.3/test_suite/system_tests/scripts/generate_ri.py
      - copied, changed from r10969, 1.3/sample_scripts/generate_ri.py
Modified:
    1.3/test_suite/system_tests/model_free.py

Modified: 1.3/test_suite/system_tests/model_free.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/model_free.py?rev=10970&r1=10969&r2=10970&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/model_free.py (original)
+++ 1.3/test_suite/system_tests/model_free.py Wed Mar 10 18:45:10 2010
@@ -199,6 +199,13 @@
         # Test the model.
         self.assertEqual(cdp.mol[0].res[1].spin[0].model, 'm4')
         self.assertEqual(cdp.mol[0].res[1].spin[0].params, ['S2', 'te', 
'Rex'])
+
+
+    def test_generate_ri(self):
+        """Back-calculate relaxation data."""
+
+        # Execute the script.
+        self.interpreter.run(script_file=sys.path[-1] + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'generate_ri.py')
 
 
     def test_latex_table(self):

Copied: 1.3/test_suite/system_tests/scripts/generate_ri.py (from r10969, 
1.3/sample_scripts/generate_ri.py)
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/generate_ri.py?p2=1.3/test_suite/system_tests/scripts/generate_ri.py&p1=1.3/sample_scripts/generate_ri.py&r1=10969&r2=10970&rev=10970&view=diff
==============================================================================
--- 1.3/sample_scripts/generate_ri.py (original)
+++ 1.3/test_suite/system_tests/scripts/generate_ri.py Wed Mar 10 18:45:10 
2010
@@ -22,6 +22,10 @@
 
 """Script for back-calculating the relaxation data."""
 
+# Python module imports.
+from os import sep
+import sys
+
 # relax module imports.
 from generic_fns.mol_res_spin import spin_loop
 
@@ -30,11 +34,6 @@
     """Function for back calculating the relaxation data."""
 
     relax_data.back_calc(ri_label='NOE', frq_label='600', frq=600e6)
-    relax_data.back_calc(ri_label='R1', frq_label='600', frq=600e6)
-    relax_data.back_calc(ri_label='R2', frq_label='600', frq=600e6)
-    relax_data.back_calc(ri_label='NOE', frq_label='500', frq=500e6)
-    relax_data.back_calc(ri_label='R1', frq_label='500', frq=500e6)
-    relax_data.back_calc(ri_label='R2', frq_label='500', frq=500e6)
 
 
 def errors():
@@ -64,19 +63,14 @@
 def write():
     """Function for writing the relaxation data to file."""
 
-    relax_data.write(ri_label='NOE', frq_label='600', file='noe.600.out', 
force=True)
-    relax_data.write(ri_label='R1', frq_label='600', file='r1.600.out', 
force=True)
-    relax_data.write(ri_label='R2', frq_label='600', file='r2.600.out', 
force=True)
-    relax_data.write(ri_label='NOE', frq_label='500', file='noe.500.out', 
force=True)
-    relax_data.write(ri_label='R1', frq_label='500', file='r1.500.out', 
force=True)
-    relax_data.write(ri_label='R2', frq_label='500', file='r2.500.out', 
force=True)
+    relax_data.write(ri_label='NOE', frq_label='600', file='devnull', 
force=True)
 
 
 # Create the data pipe.
 pipe.create('test', 'mf')
 
 # Load a PDB file.
-structure.read_pdb('example.pdb')
+structure.read_pdb('Ap4Aase_res1-12.pdb', dir=sys.path[-1] + 
sep+'test_suite'+sep+'shared_data'+sep+'structures')
 
 # Load the backbone amide nitrogen spins from the structure.
 structure.load_spins(spin_id='@N')
@@ -106,6 +100,3 @@
 
 # Write the data.
 write()
-
-# Write the relaxation data to file.
-results.write()