Author: bugman
Date: Wed Feb 18 15:02:33 2009
New Revision: 8829
URL: http://svn.gna.org/viewcvs/relax?rev=8829&view=rev
Log:
Modified the randomised RDC and PCS tensor optimisation system test checks.
The values are now matched against those from relax! Not really reliable,
but they are close to
Pales by 10% for the pure RDC fit, all except the Q-factor!
Modified:
1.3/test_suite/system_tests/n_state_model.py
Modified: 1.3/test_suite/system_tests/n_state_model.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/n_state_model.py?rev=8829&r1=8828&r2=8829&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/n_state_model.py (original)
+++ 1.3/test_suite/system_tests/n_state_model.py Wed Feb 18 15:02:33 2009
@@ -123,6 +123,76 @@
# Alias the current data pipe.
cdp = pipes.get_pipe()
+ # Test the optimised values (these values are from relax, so are not
100% reliable as a check).
+ self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.000189412096996)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.000271130087923)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.000264898401302)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.000284115871058)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.000152207413184)
+ self.assertAlmostEqual(cdp.chi2, 783.530808266)
+ self.assertAlmostEqual(cdp.q_rdc, 0.063345784112045375)
+ self.assertAlmostEqual(cdp.q_pcs, 0.15076645625705937)
+
+
+ def test_align_fit_pcs(self):
+ """Test the use of PCSs to find the alignment tensor."""
+
+ # Set the mode to use PCSs.
+ ds.mode = 'pcs'
+
+ # Execute the script.
+ self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/align_fit.py')
+
+ # Alias the current data pipe.
+ cdp = pipes.get_pipe()
+
+ # Test the optimised values.
+ self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.506392/2000)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.560544/2000)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000)
+ self.assertAlmostEqual(cdp.chi2, 0.0)
+ self.assertAlmostEqual(cdp.q_pcs, 0.0)
+
+
+ def test_align_fit_pcs_rand(self):
+ """Test the use of randomised PCSs to find the alignment tensor."""
+
+ # Set the mode to use PCSs.
+ ds.mode = 'pcs'
+
+ # Select the randomised data.
+ ds.rand = True
+
+ # Execute the script.
+ self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/align_fit.py')
+
+ # Alias the current data pipe.
+ cdp = pipes.get_pipe()
+
+ # Test the optimised values (these values are from relax, so are not
100% reliable as a check).
+ self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.000189165581069)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.000271897288335)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.000264627388896)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.000284180080857)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.00015165641132)
+ self.assertAlmostEqual(cdp.chi2, 756.268087443)
+ self.assertAlmostEqual(cdp.q_pcs, 0.063341567973121266)
+
+
+ def test_align_fit_rdc(self):
+ """Test the use of RDCs to find the alignment tensor."""
+
+ # Set the mode to use RDCs.
+ ds.mode = 'rdc'
+
+ # Execute the script.
+ self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/align_fit.py')
+
+ # Alias the current data pipe.
+ cdp = pipes.get_pipe()
+
# Test the optimised values.
self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000)
self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000)
@@ -131,36 +201,13 @@
self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000)
self.assertAlmostEqual(cdp.chi2, 0.0)
self.assertAlmostEqual(cdp.q_rdc, 0.0)
- self.assertAlmostEqual(cdp.q_pcs, 0.0)
-
-
- def test_align_fit_pcs(self):
- """Test the use of PCSs to find the alignment tensor."""
-
- # Set the mode to use PCSs.
- ds.mode = 'pcs'
-
- # Execute the script.
- self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/align_fit.py')
-
- # Alias the current data pipe.
- cdp = pipes.get_pipe()
-
- # Test the optimised values.
- self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.506392/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.560544/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000)
- self.assertAlmostEqual(cdp.chi2, 0.0)
- self.assertAlmostEqual(cdp.q_pcs, 0.0)
-
-
- def test_align_fit_pcs_rand(self):
- """Test the use of randomised PCSs to find the alignment tensor."""
-
- # Set the mode to use PCSs.
- ds.mode = 'pcs'
+
+
+ def test_align_fit_rdc_rand(self):
+ """Test the use of randomised RDCs to find the alignment tensor."""
+
+ # Set the mode to use RDCs.
+ ds.mode = 'rdc'
# Select the randomised data.
ds.rand = True
@@ -171,61 +218,16 @@
# Alias the current data pipe.
cdp = pipes.get_pipe()
- # Test the optimised values.
- self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.506392/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.560544/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000)
- self.assertAlmostEqual(cdp.chi2, 0.0)
- self.assertAlmostEqual(cdp.q_pcs, 0.0)
-
-
- def test_align_fit_rdc(self):
- """Test the use of RDCs to find the alignment tensor."""
-
- # Set the mode to use RDCs.
- ds.mode = 'rdc'
-
- # Execute the script.
- self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/align_fit.py')
-
- # Alias the current data pipe.
- cdp = pipes.get_pipe()
-
- # Test the optimised values.
- self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.506392/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.560544/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000)
- self.assertAlmostEqual(cdp.chi2, 0.0)
- self.assertAlmostEqual(cdp.q_rdc, 0.0)
-
-
- def test_align_fit_rdc_rand(self):
- """Test the use of randomised RDCs to find the alignment tensor."""
-
- # Set the mode to use RDCs.
- ds.mode = 'rdc'
-
- # Select the randomised data.
- ds.rand = True
-
- # Execute the script.
- self.relax.interpreter.run(script_file=sys.path[-1] +
'/test_suite/system_tests/scripts/align_fit.py')
-
- # Alias the current data pipe.
- cdp = pipes.get_pipe()
-
- # Test the optimised values.
- self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.351261/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.556994/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.506392/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.560544/2000)
- self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.286367/2000)
- self.assertAlmostEqual(cdp.chi2, 0.0)
- self.assertAlmostEqual(cdp.q_rdc, 0.0)
+ # Test the optimised values (these are about ~10% different from
Pales).
+ # Pales: S(zz) S(xx-yy) S(xy) S(xz) S(yz)
+ # Pales: -9.8124e-05 -5.2533e-04 -3.4446e-04 3.7369e-04 -1.8949e-04
+ self.assertAlmostEqual(cdp.align_tensors[0].Axx, -0.00017045)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayy, 0.00024905)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axy, -0.00027502)
+ self.assertAlmostEqual(cdp.align_tensors[0].Axz, 0.00029833)
+ self.assertAlmostEqual(cdp.align_tensors[0].Ayz, -0.00015125)
+ self.assertAlmostEqual(cdp.chi2, 23.5877482365) #
Pales: 23.709
+ self.assertAlmostEqual(cdp.q_rdc, 0.14049691097282743/2.) #
Pales (Q Saupe): 0.079
def test_lactose_n_state(self):
r8829 - /1.3/test_suite/system_tests/n_state_model.py