Author: bugman
Date: Wed Oct 22 16:22:26 2014
New Revision: 26359
URL: http://svn.gna.org/viewcvs/relax?rev=26359&view=rev
Log:
Modifications to the new N_state_model.test_CaM_IQ_tensor_fit system test.
The system test now checks all of the optimised values to make sure the
correct values have been
found. That will block any future regressions in this N-state model code
path. The system test is
now also faster. And the pcs.structural_noise user function RMSD value has
been set to 0.0 so that
the test no longer has a random component affecting the final optimised
values.
Modified:
trunk/test_suite/system_tests/n_state_model.py
trunk/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py
Modified: trunk/test_suite/system_tests/n_state_model.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/n_state_model.py?rev=26359&r1=26358&r2=26359&view=diff
==============================================================================
--- trunk/test_suite/system_tests/n_state_model.py (original)
+++ trunk/test_suite/system_tests/n_state_model.py Wed Oct 22 16:22:26
2014
@@ -166,6 +166,36 @@
# Execute the script.
self.script_exec(status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'CaM_IQ_tensor_fit.py')
+ self.interpreter.state.save('x', force=True)
+
+ # Check the optimised alignment tensor.
+ ids = ['dy', 'tb', 'tm', 'er', 'yb', 'ho']
+ A = [
+ [ -5.961228899750e-04, 4.522953035367e-06,
6.168887153854e-04, 7.863257718395e-04, -2.695142351742e-04],
+ [ -1.383036217378e-04, -4.939409871651e-04,
4.130289107370e-04, 7.687580236309e-04, -3.692016717764e-04],
+ [ -9.960927192978e-05, 4.477678617640e-04,
-4.062486453226e-04, -4.332178003608e-04, 3.806525171855e-04],
+ [ -1.703610649220e-05, 2.102104571469e-04,
-2.836097445400e-04, -2.989888174606e-04, 1.326155627753e-04],
+ [ 6.087542827320e-05, 1.644473726436e-05,
-1.804561551839e-04, -1.544765971220e-04, 1.354612889609e-04],
+ [ -1.902819219985e-04, -1.267359074456e-04,
2.303672688393e-04, 3.019676781386e-04, -2.255708108877e-04]
+ ]
+ for i in range(len(A)):
+ print("Checking tensor '%s'." % ids[i])
+ self.assertAlmostEqual(cdp.align_tensors[i].Axx * 1e4, A[i][0] *
1e4)
+ self.assertAlmostEqual(cdp.align_tensors[i].Ayy * 1e4, A[i][1] *
1e4)
+ self.assertAlmostEqual(cdp.align_tensors[i].Axy * 1e4, A[i][2] *
1e4)
+ self.assertAlmostEqual(cdp.align_tensors[i].Axz * 1e4, A[i][3] *
1e4)
+ self.assertAlmostEqual(cdp.align_tensors[i].Ayz * 1e4, A[i][4] *
1e4)
+
+ # Check the optimised paramagnetic position.
+ centre = [ 6.328315298868965, 8.951353997015001,
12.311128147383837]
+ self.assertAlmostEqual(cdp.paramagnetic_centre[0], centre[0])
+ self.assertAlmostEqual(cdp.paramagnetic_centre[1], centre[1])
+ self.assertAlmostEqual(cdp.paramagnetic_centre[2], centre[2])
+
+ # Check the minimisation stats.
+ self.assertAlmostEqual(cdp.chi2, 496.36267335850528)
+ self.assertAlmostEqual(cdp.q_rdc, 0.142825408910208)
+ self.assertAlmostEqual(cdp.q_pcs, 0.07265356890310298)
def test_absolute_rdc(self):
Modified:
trunk/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py?rev=26359&r1=26358&r2=26359&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py
(original)
+++ trunk/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py
Wed Oct 22 16:22:26 2014
@@ -83,7 +83,7 @@
# PCS structural noise.
print("\n\n# Tensor optimisation with PCS structural noise.\n\n")
-self._execute_uf(uf_name='pcs.structural_noise', rmsd=0.3, sim_num=100,
file='devnull', force=True)
+self._execute_uf(uf_name='pcs.structural_noise', rmsd=0.0, sim_num=10,
file='devnull', force=True)
# Optimisation of everything.
self._execute_uf(uf_name='paramag.centre', fix=False)
@@ -93,7 +93,7 @@
self._execute_uf(uf_name='monte_carlo.setup', number=3)
self._execute_uf(uf_name='monte_carlo.create_data')
self._execute_uf(uf_name='monte_carlo.initial_values')
-self._execute_uf(uf_name='minimise.execute', min_algor='bfgs',
constraints=False, max_iter=5)
+self._execute_uf(uf_name='minimise.execute', min_algor='bfgs',
constraints=False, max_iter=2, func_tol=1e-1)
self._execute_uf(uf_name='monte_carlo.error_analysis')
# Show the tensors.
r26359 - in /trunk/test_suite/system_tests: n_state_model.py scripts/n_state_model/CaM_IQ_tensor_fit.py