Author: tlinnet Date: Fri Jan 16 23:19:44 2015 New Revision: 27201 URL: http://svn.gna.org/viewcvs/relax?rev=27201&view=rev Log: Start of implementation of systemtest Relax_disp.test_task_7882_monte_carlo_std_residual, to test doing Monte-Carlo simulations with errors drawn from a Gauss distribution with a width corresponding to the standard devition of the sum of squares of residuals.
Task #7882 (https://gna.org/task/?7882): Implement Monte-Carlo simulation, where errors are generated with width of standard deviation or residuals. Modified: trunk/test_suite/system_tests/relax_disp.py Modified: trunk/test_suite/system_tests/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=27201&r1=27200&r2=27201&view=diff ============================================================================== --- trunk/test_suite/system_tests/relax_disp.py (original) +++ trunk/test_suite/system_tests/relax_disp.py Fri Jan 16 23:19:44 2015 @@ -8525,6 +8525,47 @@ spin_index += 1 + def test_task_7882_monte_carlo_std_residual(self): + """Implementation of Task #7882 U{https://gna.org/task/?7882}: Implement Monte-Carlo simulation, where errors are generated with width of standard deviation or residuals""" + + # First check that results are stored with minimisation, to make sure that Sum of Squares are stored (Chi2 without weighting) and degrees of freedom (dof) is stored. + + # Load the results file from a clustered minimisation. + file_name = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'error_testing'+sep+'task_7882' + self.interpreter.results.read(file_name) + + # Recalc the values at this step, to make sure that Sum of Squares are stored (Chi2 without weighting) and standard deviation is stored. + self.interpreter.minimise.execute(min_algor='simplex', func_tol=1e-05, max_iter=10, verbosity=0) + + # Make sure they are stored for all spins. + for spin, spin_id in spin_loop(return_id=True, skip_desel=True): + self.assert_(hasattr(spin, 'sos')) + self.assert_(hasattr(spin, 'sos_std')) + + # Then check the results are stored after a call to calculate function. + # First reset. + self.interpreter.reset() + + # Run the setup function to create pipe. + self.setUp() + + # Load the results file from a clustered minimisation. + file_name = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'error_testing'+sep+'task_7882' + self.interpreter.results.read(file_name) + + # Recalc the values at this step, to make sure that Sum of Squares are stored (Chi2 without weighting) and standard deviation (dof) is stored. + self.interpreter.minimise.calculate(verbosity=1) + + # Make sure they are stored for all spins. + for spin, spin_id in spin_loop(return_id=True, skip_desel=True): + self.assert_(hasattr(spin, 'sos')) + self.assert_(hasattr(spin, 'sos_std')) + + # Get the spins, which was used for clustering. + spins_cluster = cdp.clustering['sel'] + spins_free = cdp.clustering['free spins'] + + def test_tp02_data_to_tp02(self): """Test the relaxation dispersion 'TP02' model curve fitting to fixed time synthetic data.""" _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
