r25349 - /trunk/test_suite/system_tests/relax_disp.py -- August 27, 2014 - 20:06

Author: tlinnet
Date: Wed Aug 27 20:06:26 2014
New Revision: 25349

URL: http://svn.gna.org/viewcvs/relax?rev=25349&view=rev
Log:
Modified systemtest Relax_disp.test_estimate_r2eff() to first do a Grid 
Search, then minimise and then estimate the errors for R2eff and i0.

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=25349&r1=25348&r2=25349&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_disp.py (original)
+++ trunk/test_suite/system_tests/relax_disp.py Wed Aug 27 20:06:26 2014
@@ -35,7 +35,7 @@
 from lib.io import get_file_path
 from pipe_control.mol_res_spin import generate_spin_string, return_spin, 
spin_loop
 from specific_analyses.relax_disp.checks import check_missing_r1
-from specific_analyses.relax_disp.data import average_intensity, 
generate_r20_key, get_curve_type, has_exponential_exp_type, 
has_r1rho_exp_type, loop_exp_frq, loop_exp_frq_offset_point, 
loop_exp_frq_offset_point_time, loop_time, return_grace_file_name_ini, 
return_param_key_from_data
+from specific_analyses.relax_disp.data import average_intensity, 
check_intensity_errors, generate_r20_key, get_curve_type, 
has_exponential_exp_type, has_r1rho_exp_type, loop_exp_frq, 
loop_exp_frq_offset_point, loop_exp_frq_offset_point_time, loop_time, 
return_grace_file_name_ini, return_param_key_from_data
 from specific_analyses.relax_disp.data import INTERPOLATE_DISP, 
INTERPOLATE_OFFSET, X_AXIS_DISP, X_AXIS_W_EFF, X_AXIS_THETA, Y_AXIS_R2_R1RHO, 
Y_AXIS_R2_EFF
 from specific_analyses.relax_disp.model import models_info, nesting_param
 from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_DQ, 
EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ, 
EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_ZQ, EXP_TYPE_LIST, EXP_TYPE_R1RHO, 
MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, 
MODEL_LIST_ANALYTIC_CPMG, MODEL_LIST_FULL, MODEL_LIST_NUMERIC_CPMG, 
MODEL_LM63, MODEL_M61, MODEL_M61B, MODEL_MP05, MODEL_NOREX, 
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED, 
MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, 
MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_PARAMS, MODEL_R2EFF, MODEL_TP02, 
MODEL_TAP03
@@ -2730,8 +2730,17 @@
         # Set the model.
         self.interpreter.relax_disp.select_model(MODEL_R2EFF)
 
-        # Estimate R2eff and errors.
-        self.interpreter.relax_disp.r2eff_estimate()
+        # Check if intensity errors have already been calculated.
+        check_intensity_errors()
+
+        # Do a grid search.
+        self.interpreter.minimise.grid_search(lower=None, upper=None, 
inc=11, constraints=True, verbosity=1)
+
+        # Minimise.
+        self.interpreter.minimise.execute(min_algor='Newton', 
constraints=False, verbosity=1)
+
+        # Estimate R2eff errors.
+        self.interpreter.relax_disp.r2eff_err_estimate()
 
         # 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)
@@ -2801,7 +2810,7 @@
         self.interpreter.relax_disp.select_model(MODEL_R2EFF)
 
         # Estimate R2eff and errors.
-        self.interpreter.relax_disp.r2eff_estimate(verbosity=0)
+        self.interpreter.relax_disp.r2eff_err_estimate(verbosity=0)
 
         for cur_spin, mol_name, resi, resn, spin_id in 
spin_loop(full_info=True, return_id=True, skip_desel=True):
             # Generate spin string.