r24997 - /branches/R1_fitting/test_suite/system_tests/relax_disp.py -- August 12, 2014 - 11:28

Author: tlinnet
Date: Tue Aug 12 11:28:47 2014
New Revision: 24997

URL: http://svn.gna.org/viewcvs/relax?rev=24997&view=rev
Log:
Added more models to be tested in sytemtest 
Relax_disp.test_r1rho_kjaergaard_auto.

bug #22461(https://gna.org/bugs/index.php?22461): NS R1rho 2-site_fit_r1 has 
extremely high chi2 value in systemtest 
Relax_disp.test_r1rho_kjaergaard_missing_r1.
sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation 
rate for the off-resonance R1rho relaxation dispersion models.

Modified:
    branches/R1_fitting/test_suite/system_tests/relax_disp.py

Modified: branches/R1_fitting/test_suite/system_tests/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/test_suite/system_tests/relax_disp.py?rev=24997&r1=24996&r2=24997&view=diff
==============================================================================
--- branches/R1_fitting/test_suite/system_tests/relax_disp.py   (original)
+++ branches/R1_fitting/test_suite/system_tests/relax_disp.py   Tue Aug 12 
11:28:47 2014
@@ -35,7 +35,7 @@
 from pipe_control.mol_res_spin import generate_spin_string, return_spin, 
spin_loop
 from specific_analyses.relax_disp.data import generate_r20_key, 
get_curve_type, has_r1rho_exp_type, loop_exp_frq, loop_exp_frq_offset_point, 
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.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_R1RHO, MODEL_B14_FULL, 
MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_DPL94_FIT_R1, MODEL_IT99, 
MODEL_LM63, MODEL_M61B, MODEL_MP05_FIT_R1, MODEL_NOREX, MODEL_NOREX_R1RHO, 
MODEL_NOREX_R1RHO_FIT_R1, MODEL_NS_CPMG_2SITE_3D_FULL, 
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR_FULL, 
MODEL_NS_R1RHO_2SITE_FIT_R1, MODEL_PARAMS, MODEL_R2EFF, MODEL_TP02_FIT_R1, 
MODEL_TAP03_FIT_R1
+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_R1RHO, MODEL_B14_FULL, 
MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_DPL94_FIT_R1, MODEL_IT99, 
MODEL_LM63, MODEL_M61B, MODEL_MP05, MODEL_MP05_FIT_R1, MODEL_NOREX, 
MODEL_NOREX_R1RHO, MODEL_NOREX_R1RHO_FIT_R1, MODEL_NS_CPMG_2SITE_3D_FULL, 
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR_FULL, 
MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_2SITE_FIT_R1, MODEL_PARAMS, MODEL_R2EFF, 
MODEL_TP02, MODEL_TP02_FIT_R1, MODEL_TAP03, MODEL_TAP03_FIT_R1
 from status import Status; status = Status()
 from test_suite.system_tests.base_classes import SystemTestCase
 
@@ -4867,7 +4867,7 @@
         self.assert_(hasattr(cdp.mol[0].res[42].spin[0], 'ri_data'))
 
         # The dispersion models.
-        MODELS = [MODEL_R2EFF, MODEL_NOREX_R1RHO, MODEL_DPL94]
+        MODELS = [MODEL_R2EFF, MODEL_NOREX_R1RHO, MODEL_DPL94, MODEL_TP02, 
MODEL_TAP03, MODEL_MP05, MODEL_NS_R1RHO_2SITE]
 
         # The grid search size (the number of increments per dimension).
         GRID_INC = 4
@@ -4908,6 +4908,51 @@
 
         # Check the kex value of residue 52
         #self.assertAlmostEqual(cdp.mol[0].res[41].spin[0].kex, 
ds.ref[':52@N'][6])
+
+        # Print results for each model.
+        print("\n\n################")
+        print("Printing results")
+        print("################\n")
+        for model in MODELS:
+            # Skip R2eff model.
+            if model == MODEL_R2EFF:
+                continue
+
+            # Switch to pipe.
+            self.interpreter.pipe.switch(pipe_name='%s - relax_disp' % 
(model))
+            print("\nModel: %s" % (model))
+
+            # Loop over the spins.
+            for cur_spin, mol_name, resi, resn, spin_id in 
spin_loop(full_info=True, return_id=True, skip_desel=True):
+                # Generate spin string.
+                spin_string = generate_spin_string(spin=cur_spin, 
mol_name=mol_name, res_num=resi, res_name=resn)
+
+                # Loop over the parameters.
+                print("Optimised parameters for spin: %s" % (spin_string))
+                for param in cur_spin.params + ['chi2']:
+                    # Get the value.
+                    if param in ['r1_fit', 'r2']:
+                        for exp_type, frq, ei, mi in 
loop_exp_frq(return_indices=True):
+                            # Generate the R20 key.
+                            r20_key = generate_r20_key(exp_type=exp_type, 
frq=frq)
+
+                            # Get the value.
+                            value = getattr(cur_spin, param)[r20_key]
+
+                            # Print value.
+                            print("%-10s %-6s %-6s %3.3f" % ("Parameter:", 
param, "Value:", value))
+
+                    # For all other parameters.
+                    else:
+                        # Get the value.
+                        value = getattr(cur_spin, param)
+
+                        # Print value.
+                        print("%-10s %-6s %-6s %3.3f" % ("Parameter:", 
param, "Value:", value))
+
+        # Print the final pipe.
+        self.interpreter.pipe.switch(pipe_name='%s - relax_disp' % ('final'))
+        print("\nFinal pipe")
 
 
     def test_r1rho_kjaergaard_auto_check_graphs(self):