Hi Troels, If you were to change the line:
+ self.interpreter.relax_fit.rx_err_estimate() to: + self.interpreter.error_analysis.covariance_matrix() that would be the perfect system test for the steps I mentioned at http://thread.gmane.org/gmane.science.nmr.relax.scm/23526/focus=7096. Cheers, Edward On 12 September 2014 11:25, <[email protected]> wrote: > Author: tlinnet > Date: Fri Sep 12 11:25:58 2014 > New Revision: 25777 > > URL: http://svn.gna.org/viewcvs/relax?rev=25777&view=rev > Log: > Extended systemtest Relax_fit.test_curve_fitting_height_estimate_error() to > test the error estimation method from the Co-variance matrix. > > The results seems very similar, if increasing to 2000 Monte-Carlo simulations. > > Modified: > trunk/test_suite/system_tests/relax_fit.py > > Modified: trunk/test_suite/system_tests/relax_fit.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_fit.py?rev=25777&r1=25776&r2=25777&view=diff > ============================================================================== > --- trunk/test_suite/system_tests/relax_fit.py (original) > +++ trunk/test_suite/system_tests/relax_fit.py Fri Sep 12 11:25:58 2014 > @@ -376,6 +376,70 @@ > # Check the curve-fitting results. > self.check_curve_fitting_manual() > > + # Compare rx errors. > + if True: > + # Estimate rx and i0 errors. > + self.interpreter.relax_fit.rx_err_estimate() > + > + # Collect: > + i0_est = [] > + i0_err_est = [] > + rx_est = [] > + rx_err_est = [] > + for cur_spin, mol_name, resi, resn, spin_id in > spin_loop(full_info=True, return_id=True, skip_desel=True): > + i0_est.append(cur_spin.i0) > + i0_err_est.append(cur_spin.i0_err) > + rx_est.append(cur_spin.rx) > + rx_err_est.append(cur_spin.rx_err) > + > + # Set number of MC simulati0ns > + MC_SIM = 200 > + > + # Monte Carlo simulations. > + self.interpreter.monte_carlo.setup(number=MC_SIM) > + self.interpreter.monte_carlo.create_data() > + self.interpreter.monte_carlo.initial_values() > + self.interpreter.minimise.execute(min_method, scaling=False, > constraints=False) > + self.interpreter.monte_carlo.error_analysis() > + > + # Collect: > + i0_mc = [] > + i0_err_mc = [] > + rx_mc = [] > + rx_err_mc = [] > + for cur_spin, mol_name, resi, resn, spin_id in > spin_loop(full_info=True, return_id=True, skip_desel=True): > + i0_mc.append(cur_spin.i0) > + i0_err_mc.append(cur_spin.i0_err) > + rx_mc.append(cur_spin.rx) > + rx_err_mc.append(cur_spin.rx_err) > + > + # Now print and compare > + i = 0 > + print("Comparison between error estimation from Jacobian > co-variance matrix and Monte-Carlo simulations.") > + print("Spin ID: rx_err_diff=est-MC, i0_err_diff=est-MC, > rx_err=est/MC, i0_err=est/MC, i0=est/MC, rx=est/MC.") > + for cur_spin, mol_name, resi, resn, spin_id in > spin_loop(full_info=True, return_id=True, skip_desel=True): > + # Extract for estimation. > + i0_est_i = i0_est[i] > + i0_err_est_i = i0_err_est[i] > + rx_est_i = rx_est[i] > + rx_err_est_i = rx_err_est[i] > + > + # Extract from monte carlo. > + i0_mc_i = i0_mc[i] > + i0_err_mc_i = i0_err_mc[i] > + rx_mc_i = rx_mc[i] > + rx_err_mc_i = rx_err_mc[i] > + > + # Add to counter. > + i += 1 > + > + # Prepare text. > + rx_err_diff = rx_err_est_i - rx_err_mc_i > + i0_err_diff = i0_err_est_i - i0_err_mc_i > + > + text = "Spin '%s': rx_err_diff=%3.4f, i0_err_diff=%3.3f, > rx_err=%3.4f/%3.4f, i0_err=%3.3f/%3.3f, rx=%3.3f/%3.3f, i0=%3.3f/%3.3f" % > (spin_id, rx_err_diff, i0_err_diff, rx_err_est_i, rx_err_mc_i, i0_err_est_i, > i0_err_mc_i, rx_est_i, rx_mc_i, i0_est_i, i0_mc_i) > + print(text) > + > > def test_curve_fitting_volume(self): > """Test the relaxation curve fitting C modules.""" > > > _______________________________________________ > 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel 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-devel
