Author: tlinnet Date: Thu Aug 28 17:32:01 2014 New Revision: 25396 URL: http://svn.gna.org/viewcvs/relax?rev=25396&view=rev Log: Modified systemtest Relax_disp.verify_estimate_r2eff_err_compare_mc, to try the difference between the Jacobian. The results are: Printing the estimated R2eff error as function of estimation from Co-variance and number of Monte-Carlo simulations. -2 0.069 0.081 0.085 0.092 0.085 0.074 0.083 0.069 0.066 0.074 0.025 0.035 0.018 0.016 sum= 0.874 -1 0.052 0.023 0.034 0.021 0.020 0.041 0.030 0.028 0.011 0.163 0.048 0.012 0.009 0.010 sum= 0.502 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 sum= 0.000 10 0.044 0.043 0.044 0.049 0.053 0.027 0.048 0.043 0.032 0.038 0.016 0.014 0.013 0.009 sum= 0.473 20 0.038 0.044 0.051 0.050 0.049 0.040 0.046 0.035 0.037 0.034 0.015 0.020 0.009 0.008 sum= 0.475 30 0.029 0.050 0.050 0.054 0.041 0.040 0.030 0.041 0.024 0.038 0.015 0.012 0.009 0.008 sum= 0.441 40 0.031 0.041 0.043 0.044 0.046 0.039 0.040 0.036 0.032 0.036 0.014 0.020 0.008 0.009 sum= 0.439 0.9 ++------+------+-------+-------+------+-------+-------+------+------++ + A + + + R2eff error as function of MC number+**A*** + 0.8 ++ * ++ | * | 0.7 ++ * ++ | * | 0.6 ++ * ++ | * | 0.5 ++ A ++ | * A**************A*************** | | * ** A**************A 0.4 ++ * * ++ | * ** | 0.3 ++ * * ++ | * ** | 0.2 ++ * * ++ | * ** | 0.1 ++ * * ++ + *** + + + + + + + + 0 ++------A------+-------+-------+------+-------+-------+------+------++ -5 0 5 10 15 20 25 30 35 40 task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. 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=25396&r1=25395&r2=25396&view=diff ============================================================================== --- trunk/test_suite/system_tests/relax_disp.py (original) +++ trunk/test_suite/system_tests/relax_disp.py Thu Aug 28 17:32:01 2014 @@ -7635,7 +7635,7 @@ my_dic = {} param_key_list = [] est_keys = [] - est_key = '-1' + est_key = '-2' est_keys.append(est_key) spin_id_list = [] @@ -7674,8 +7674,38 @@ my_dic[spin_id][est_key][param_key][err_attr] = get_err_attr + # Estimate R2eff errors from Chi2 Jacobian. + self.interpreter.relax_disp.r2eff_err_estimate(chi2_jacobian=True) + + est_key = '-1' + est_keys.append(est_key) + + # Collect data. + for cur_spin, mol_name, resi, resn, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=True): + # Add key for estimate. + my_dic[spin_id][est_key] = {} + + for exp_type, frq, offset, point, ei, mi, oi, di in loop_exp_frq_offset_point(return_indices=True): + # Generate the param_key. + param_key = return_param_key_from_data(exp_type=exp_type, frq=frq, offset=offset, point=point) + + # Add key to dic. + my_dic[spin_id][est_key][param_key] = {} + + # Get the value. + # Loop over err attributes. + for err_attr in err_attr_list: + if hasattr(cur_spin, err_attr): + get_err_attr = getattr(cur_spin, err_attr)[param_key] + else: + get_err_attr = 0.0 + + # Save to dic. + my_dic[spin_id][est_key][param_key][err_attr] = get_err_attr + + # Make Carlo Simulations number - mc_number_list = range(0, 500, 50) + mc_number_list = range(0, 50, 10) sim_attr_list = ['chi2_sim', 'f_count_sim', 'g_count_sim', 'h_count_sim', 'i0_sim', 'iter_sim', 'peak_intensity_sim', 'r2eff_sim', 'select_sim', 'warning_sim']