Author: bugman
Date: Wed Feb 18 14:29:49 2009
New Revision: 8826
URL: http://svn.gna.org/viewcvs/relax?rev=8826&view=rev
Log:
Added 3 system tests checking the optimisation of the randomised RDC and PCS
data.
Modified:
1.3/test_suite/system_tests/n_state_model.py
1.3/test_suite/system_tests/scripts/align_fit.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=8826&r1=8825&r2=8826&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 14:29:49 2009
@@ -108,6 +108,79 @@
self.assertAlmostEqual(cdp.q_pcs, 0.0)
+ def test_align_fit_rand(self):
+ """Test the use of randomised RDCs and PCSs to find the alignment
tensor."""
+
+ # Set the mode to use both RDCs and PCSs.
+ ds.mode = 'all'
+
+ # 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)
+ 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'
+
+ # 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_pcs, 0.0)
+
+
def test_align_fit_rdc(self):
"""Test the use of RDCs to find the alignment tensor."""
@@ -130,26 +203,29 @@
self.assertAlmostEqual(cdp.q_rdc, 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_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)
def test_lactose_n_state(self):
Modified: 1.3/test_suite/system_tests/scripts/align_fit.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/align_fit.py?rev=8826&r1=8825&r2=8826&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/align_fit.py (original)
+++ 1.3/test_suite/system_tests/scripts/align_fit.py Wed Feb 18 14:29:49 2009
@@ -20,6 +20,14 @@
if not hasattr(ds, 'mode'):
ds.mode = 'all'
+# The data to use.
+if hasattr(ds, 'rand') and ds.rand:
+ rdc_file = 'synth_rdc_rand'
+ pcs_file = 'synth_pcs_rand'
+else:
+ rdc_file = 'synth_rdc'
+ pcs_file = 'synth_pcs'
+
# Load the CaM structure.
structure.read_pdb(file='bax_C_1J7P_N_H_Ca', dir=STRUCT_PATH)
@@ -36,11 +44,11 @@
# RDCs.
if ds.mode in ['rdc', 'all']:
- rdc.read(id='synth', file='synth_rdc', dir=DATA_PATH, mol_name_col=0,
res_num_col=1, res_name_col=2, spin_num_col=3, spin_name_col=4, data_col=5)
+ rdc.read(id='synth', file=rdc_file, dir=DATA_PATH, mol_name_col=0,
res_num_col=1, res_name_col=2, spin_num_col=3, spin_name_col=4, data_col=5)
# PCSs.
if ds.mode in ['pcs', 'all']:
- pcs.read(id='synth', file='synth_pcs', dir=DATA_PATH, mol_name_col=0,
res_num_col=1, res_name_col=2, spin_num_col=3, spin_name_col=4, data_col=5)
+ pcs.read(id='synth', file=pcs_file, dir=DATA_PATH, mol_name_col=0,
res_num_col=1, res_name_col=2, spin_num_col=3, spin_name_col=4, data_col=5)
# Set the paramagnetic centre.
pcs.centre(atom_id=':1000@CA')
r8826 - in /1.3/test_suite/system_tests: n_state_model.py scripts/align_fit.py