Author: bugman Date: Wed Jan 23 21:38:05 2013 New Revision: 18283 URL: http://svn.gna.org/viewcvs/relax?rev=18283&view=rev Log: Modified the metal_pos_opt.py N-state model system test script to demonstrate some failures. This change also caught the bug fixed in r18282. Modified: trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py Modified: trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py?rev=18283&r1=18282&r2=18283&view=diff ============================================================================== --- trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py (original) +++ trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py Wed Jan 23 21:38:05 2013 @@ -115,7 +115,17 @@ # Optimise the Ln3+ position. x, y, z = cdp.paramagnetic_centre -#self._execute_uf(uf_name='n_state_model.select_model', model='population') +self._execute_uf(uf_name='n_state_model.select_model', model='population') +self._execute_uf(uf_name='calc') +print("Chi2: %s" % cdp.chi2) +if cdp.chi2 < 1e-15: + raise RelaxError("The chi2 value cannot be zero here!") +self._execute_uf(uf_name='paramag.centre', fix=True) +self._execute_uf(uf_name='calc') +print("Chi2: %s" % cdp.chi2) +if cdp.chi2 < 1e-15: + raise RelaxError("The chi2 value cannot be zero here!") +self._execute_uf(uf_name='paramag.centre', fix=False) self._execute_uf('bfgs', constraints=False, max_iter=500, uf_name='minimise', verbosity=1) # Check that the metal moved.