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']
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