r25411 - in /trunk: specific_analyses/relax_disp/ test_suite/system_tests/ user_functions/ -- August 28, 2014 - 21:43

Author: tlinnet
Date: Thu Aug 28 21:43:13 2014
New Revision: 25411

URL: http://svn.gna.org/viewcvs/relax?rev=25411&view=rev
Log:
Reverted the logic, that the chi2 Jacobian should be used.

Instead, the direct Jacobian exponential is used instead.

When fitting with the estimated errors from the Direct Jacobian, the results 
are MUCH better, and comparable
to 2000 Monte-Carlo simulations.

task #7822(https://gna.org/task/index.php?7822): Implement user function to 
estimate R2eff and associated errors for exponential curve fitting.

Modified:
    trunk/specific_analyses/relax_disp/estimate_r2eff.py
    trunk/test_suite/system_tests/relax_disp.py
    trunk/user_functions/relax_disp.py

Modified: trunk/specific_analyses/relax_disp/estimate_r2eff.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/estimate_r2eff.py?rev=25411&r1=25410&r2=25411&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/estimate_r2eff.py        (original)
+++ trunk/specific_analyses/relax_disp/estimate_r2eff.py        Thu Aug 28 
21:43:13 2014
@@ -90,7 +90,7 @@
     return jacobian_matrix_exp_chi2
 
 
-def estimate_r2eff_err(chi2_jacobian=True, spin_id=None, epsrel=0.0, 
verbosity=1):
+def estimate_r2eff_err(chi2_jacobian=False, spin_id=None, epsrel=0.0, 
verbosity=1):
     """This will estimate the R2eff and i0 errors from the covariance matrix 
Qxx.  Qxx is calculated from the Jacobian matrix and the optimised parameters.
 
     @keyword chi2_jacobian: If the Jacobian derived from the chi2 function, 
should be used instead of the Jacobian from the exponential function.

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=25411&r1=25410&r2=25411&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Thu Aug 28 21:43:13 2014
@@ -2744,13 +2744,13 @@
         self.interpreter.minimise.execute(min_algor='Newton', 
constraints=False, verbosity=1)
 
         # Estimate R2eff errors.
-        self.interpreter.relax_disp.r2eff_err_estimate(chi2_jacobian=False)
+        self.interpreter.relax_disp.r2eff_err_estimate(chi2_jacobian=True)
 
         # Run the analysis.
         relax_disp.Relax_disp(pipe_name=ds.pipe_name, 
pipe_bundle=ds.pipe_bundle, results_dir=result_dir_name, models=MODELS, 
grid_inc=GRID_INC, mc_sim_num=MC_NUM, modsel=MODSEL)
 
         # Verify the data.
-        self.verify_r1rho_kjaergaard_missing_r1(models=MODELS, 
result_dir_name=result_dir_name, r2eff_estimate='direct')
+        self.verify_r1rho_kjaergaard_missing_r1(models=MODELS, 
result_dir_name=result_dir_name, r2eff_estimate='chi2')
 
 
     def test_estimate_r2eff_err_auto(self):
@@ -2849,7 +2849,7 @@
         relax_disp.Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, 
results_dir=result_dir_name, models=MODELS, grid_inc=GRID_INC, 
mc_sim_num=MC_NUM, exp_mc_sim_num=EXP_MC_NUM, modsel=MODSEL, r1_fit=r1_fit)
 
         # Verify the data.
-        self.verify_r1rho_kjaergaard_missing_r1(models=MODELS, 
result_dir_name=result_dir_name, r2eff_estimate='chi2')
+        self.verify_r1rho_kjaergaard_missing_r1(models=MODELS, 
result_dir_name=result_dir_name, r2eff_estimate='direct')
 
 
     def test_estimate_r2eff_err_methods(self):

Modified: trunk/user_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/user_functions/relax_disp.py?rev=25411&r1=25410&r2=25411&view=diff
==============================================================================
--- trunk/user_functions/relax_disp.py  (original)
+++ trunk/user_functions/relax_disp.py  Thu Aug 28 21:43:13 2014
@@ -636,7 +636,7 @@
 uf.title_short = "Estimate R2eff errors."
 uf.add_keyarg(
     name = "chi2_jacobian",
-    default = True,
+    default = False,
     py_type = "bool",
     desc_short = "use of chi2 Jacobian",
     desc = "If the Jacobian derived from the chi2 function, should be used 
instead of the Jacobian from the exponential function."