Author: bugman
Date: Tue Mar 3 13:51:18 2015
New Revision: 27737
URL: http://svn.gna.org/viewcvs/relax?rev=27737&view=rev
Log:
Created the Rdc.test_rdc_copy_back_calc system test.
This will be used to implement the back_calc Boolean argument for the rdc.copy
user function to
allow not only measured, but also back-calculated RDC values to be copied.
Modified:
trunk/test_suite/system_tests/rdc.py
Modified: trunk/test_suite/system_tests/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/rdc.py?rev=27737&r1=27736&r2=27737&view=diff
==============================================================================
--- trunk/test_suite/system_tests/rdc.py (original)
+++ trunk/test_suite/system_tests/rdc.py Tue Mar 3 13:51:18 2015
@@ -137,6 +137,75 @@
j += 1
+ def test_rdc_copy_back_calc(self):
+ """Test the operation of the rdc.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 = [':6', ':11']
+ 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='tb.txt', dir=dir,
spin_id_col=1)
+ self.interpreter.spin.element('N')
+
+ # Delete the residue.
+ self.interpreter.residue.delete(delete[i])
+
+ # Attach protons.
+ self.interpreter.sequence.attach_protons()
+ self.interpreter.sequence.display()
+
+ # Create the interatomic data containers.
+ self.interpreter.interatom.define(spin_id1='@N', spin_id2='@H')
+
+ # Printout.
+ print("\n\nInteratomic data containers for the 'orig' data pipe:")
+ for interatom in interatomic_loop(pipe='orig'):
+ print("'%s' '%s'" % (interatom.spin_id1, interatom.spin_id2))
+ print("\nInteratomic data containers for the 'new' data pipe:")
+ for interatom in interatomic_loop(pipe='new'):
+ print("'%s' '%s'" % (interatom.spin_id1, interatom.spin_id2))
+
+ # Load the RDCs into the first data pipe.
+ self.interpreter.pipe.switch('orig')
+ self.interpreter.rdc.read(align_id='tb', file='tb.txt', dir=dir,
spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=4)
+
+ # Create back-calculated RDC values from the real values.
+ for interatom in interatomic_loop():
+ if hasattr(interatom, 'rdc'):
+ if not hasattr(interatom, 'rdc_bc'):
+ interatom.rdc_bc = {}
+ interatom.rdc_bc['tb'] = interatom.rdc['tb'] + 1.0
+
+ # Copy the RDCs, including back-calculated values, into the second
data pipe.
+ self.interpreter.rdc.copy(pipe_from='orig', pipe_to='new',
align_id='tb', back_calc=True)
+
+ # Checks.
+ rdcs = [
+ [ -26.2501958629, 7.26317614156, -1.24840526981, 5.31803314334,
14.0362909456, 1.33652530397, -1.6021670281],
+ [ -26.2501958629, 9.93081766942, 7.26317614156, -1.24840526981,
5.31803314334, 14.0362909456, -1.6021670281]
+ ]
+ for i in range(2):
+ self.interpreter.pipe.switch(pipe_name=pipes[i])
+ self.assertEqual(count_spins(), 14)
+ self.assertEqual(len(cdp.interatomic), 7)
+ j = 0
+ for interatom in interatomic_loop():
+ # Residue 6 in the 'new' data pipe has no RDCs.
+ if i == 1 and j == 1:
+ self.assert_(not hasattr(interatom, 'rdc'))
+ else:
+ self.assertAlmostEqual(rdcs[i][j], interatom.rdc['tb'])
+ self.assertAlmostEqual(rdcs[i][j]+1.0,
interatom.rdc_bc['tb'])
+ j += 1
+
+
def test_rdc_load(self):
"""Test for the loading of some RDC data with the spin ID format."""
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