r27744 - /trunk/test_suite/system_tests/pcs.py -- March 03, 2015 - 14:43

Author: bugman
Date: Tue Mar  3 14:43:18 2015
New Revision: 27744

URL: http://svn.gna.org/viewcvs/relax?rev=27744&view=rev
Log:
Created the Pcs.test_pcs_copy_back_calc system test.

This will be used to implement the back_calc Boolean argument for the 
pcs.copy user function to
allow not only measured, but also back-calculated PCS values to be copied.  
It matches the
equivalent Rdc.test_rdc_copy_back_calc system test.


Modified:
    trunk/test_suite/system_tests/pcs.py

Modified: trunk/test_suite/system_tests/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/pcs.py?rev=27744&r1=27743&r2=27744&view=diff
==============================================================================
--- trunk/test_suite/system_tests/pcs.py        (original)
+++ trunk/test_suite/system_tests/pcs.py        Tue Mar  3 14:43:18 2015
@@ -268,6 +268,64 @@
                 i += 1
 
 
+    def test_pcs_copy_back_calc(self):
+        """Test the operation of the pcs.copy user function for 
back-calculated values."""
+
+        # Data directory.
+        dir = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep
+
+        # Set up two data identical pipes.
+        pipes = ['orig', 'new']
+        delete = ['@C2', '@H17']
+        for i in range(2):
+            # Create a data pipe.
+            self.interpreter.pipe.create(pipes[i], 'N-state')
+
+            # Load the spins.
+            self.interpreter.sequence.read(file='pcs.txt', dir=dir, 
spin_name_col=1)
+
+            # Delete the spin.
+            self.interpreter.spin.delete(delete[i])
+            self.interpreter.sequence.display()
+
+        # Load the PCSs into the first data pipe.
+        self.interpreter.pipe.switch('orig')
+        self.interpreter.pcs.read(align_id='tb', file='pcs.txt', dir=dir, 
spin_name_col=1, data_col=2)
+
+        # Create back-calculated PCS values from the real values.
+        for spin in spin_loop():
+            if hasattr(spin, 'pcs'):
+                if not hasattr(spin, 'pcs_bc'):
+                    spin.pcs_bc = {}
+                spin.pcs_bc['tb'] = spin.pcs['tb']
+                if spin.pcs_bc['tb'] != None:
+                    spin.pcs_bc['tb'] += 1.0
+
+        # Copy the PCSs into the second data pipe.
+        self.interpreter.pcs.copy(pipe_from='orig', pipe_to='new', 
align_id='tb', back_calc=True)
+
+        # Checks.
+        pcs = [
+            [0.004, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 0.003, 
0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, None, 
0.070, 0.015, 0.098, 0.060, 0.120],
+            [0.004, 0.008, 0.021, 0.029, 0.016, 0.010, 0.008, 0.003, 0.006, 
0.003, 0.007, 0.005, 0.001, 0.070, None, 0.025, 0.098, 0.054, 0.075, 0.065, 
None, 0.070, 0.015, 0.098, 0.120]
+        ]
+        for i in range(2):
+            self.assertEqual(count_spins(), 26)
+            self.assertEqual(len(cdp.interatomic), 0)
+            i = 0
+            for spin in spin_loop():
+                # Atom C2 in the 'new' data pipe has no PCSs.
+                if i == 1 and j == 1:
+                    self.assert_(not hasattr(spin, 'pcs'))
+                else:
+                    self.assertAlmostEqual(pcs[i][j], spin.pcs['tb'])
+                    if pcs[i][j] != None:
+                        self.assertAlmostEqual(pcs[i][j]+1.0, 
spin.pcs_bc['tb'])
+                    else:
+                        self.assertEqual(None, spin.pcs_bc['tb'])
+                i += 1
+
+
     def test_pcs_load(self):
         """Test for the loading of some PCS data with the spin ID format."""