r23070 - /trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py -- May 07, 2014 - 23:35

Author: tlinnet
Date: Wed May  7 23:35:57 2014
New Revision: 23070

URL: http://svn.gna.org/viewcvs/relax?rev=23070&view=rev
Log:
Small improvement for generic CPMG data script file.

sr #3154: (https://gna.org/support/?3154) Implementation of Baldwin (2014) 
B14 model - 2-site exact solution model for all time scales.

This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging

Modified:
    trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py

Modified: trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py?rev=23070&r1=23069&r2=23070&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py  
(original)
+++ trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py  Wed 
May  7 23:35:57 2014
@@ -9,7 +9,7 @@
 from auto_analyses.relax_disp import Relax_disp
 from lib.io import open_write_file
 from data_store import Relax_data_store; ds = Relax_data_store()
-from pipe_control.mol_res_spin import return_spin
+from pipe_control.mol_res_spin import return_spin, spin_loop
 from specific_analyses.relax_disp.data import generate_r20_key, 
loop_exp_frq, loop_offset_point
 from specific_analyses.relax_disp import optimisation
 from status import Status; status = Status()
@@ -84,9 +84,8 @@
 
     # Add more spins here.
     spins = [
-            #['Ala', 1, 'N', {'r2': {r20_key_1: 25.0, r20_key_2: 25.0}, 
'r2a': {r20_key_1: 25.0, r20_key_2: 25.0}, 'r2b': {r20_key_1: 25.0, 
r20_key_2: 25.0}, 'kex': 2200.0, 'pA': 0.993, 'dw': 2.0} ]
-            ['Ala', 1, 'N', {'r2': {r20_key_1: 20.0}, 'r2a': {r20_key_1: 
20.0}, 'r2b': {r20_key_1: 20.0}, 'kex': 2200.0, 'pA': 0.993, 'dw': 3.0} ]
-            #['Ala', 2, 'N', {'r2': {r20_key_1: 13.0, r20_key_2: 14.5}, 
'r2a': {r20_key_1: 13.0, r20_key_2: 14.5}, 'r2b': {r20_key_1: 13.0, 
r20_key_2: 14.5}, 'kex': 2200.0, 'pA': 0.993, 'dw': 2.} ]
+            ['Ala', 1, 'N', {'r2': {r20_key_1: 20.0, r20_key_2: 20.0}, 
'r2a': {r20_key_1: 20.0, r20_key_2: 20.0}, 'r2b': {r20_key_1: 20.0, 
r20_key_2: 20.0}, 'kex': 2200.0, 'pA': 0.993, 'dw': 1.5} ]
+            #['Ala', 2, 'N', {'r2': {r20_key_1: 13.0, r20_key_2: 14.5}, 
'r2a': {r20_key_1: 13.0, r20_key_2: 14.5}, 'r2b': {r20_key_1: 13.0, 
r20_key_2: 14.5}, 'kex': 2200.0, 'pA': 0.993, 'dw': 1.5} ]
             ]
 
     ds.data = [model_create, model_analyse, spins, exps]
@@ -146,6 +145,9 @@
 # To map the hypersurface of chi2, when altering kex, dw and pA.
 if not hasattr(ds, 'opendx'):
     ds.opendx = True
+
+if not hasattr(ds, 'dx_inc'):
+    ds.dx_inc = 70
 
 # The set r2eff err.
 if not hasattr(ds, 'r2eff_err'):
@@ -322,7 +324,12 @@
 # Do a dx map.
 # To map the hypersurface of chi2, when altering kex, dw and pA.
 if ds.opendx:
-    dx.map(params=['dw', 'pA', 'kex'], map_type='Iso3D', spin_id=":1@N", 
inc=20, lower=None, upper=None, axis_incs=7, file_prefix='map', 
dir=ds.resdir, point=None, point_file='point', remap=None)
+    for cur_spin, mol_name, resi, resn, spin_id in spin_loop(full_info=True, 
return_id=True, skip_desel=True):
+        cur_spin_id = spin_id
+        file_name = "map3%s" % (cur_spin_id .replace('#', '_').replace(':', 
'_').replace('@', '_'))
+        dx.map(params=['dw', 'pA', 'kex'], map_type='Iso3D', spin_id=":1@N", 
inc=ds.dx_inc, lower=None, upper=None, axis_incs=5, file_prefix=file_name, 
dir=ds.resdir, point=None, point_file='point', remap=None)
+        #vp_exec:  A flag specifying whether to execute the visual program 
automatically at start-up.
+        #dx.execute(file_prefix=file_name, dir=ds.resdir, dx_exe='dx', 
vp_exec=True)
 
 # Remove insignificant
 relax_disp.insignificance(level=ds.insignificance)
@@ -434,7 +441,7 @@
             min_r2 = min_params[mo_param]
             clust_r2 = clust_params[mo_param]
             set_r2 = params[mo_param]
-            for key, val in set_r2.items():
+            for key, val in getattr(cur_spin, mo_param).items():
                 grid_r2_frq = grid_r2[key]
                 min_r2_frq = min_r2[key]
                 clust_r2_frq = min_r2[key]