Author: tlinnet Date: Thu May 8 01:55:07 2014 New Revision: 23073 URL: http://svn.gna.org/viewcvs/relax?rev=23073&view=rev Log: Added functionality of the visualising the spin dynamics point which generated the data.
This is to the script, which can visualize the synthetic CPMG data. 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=23073&r1=23072&r2=23073&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 Thu May 8 01:55:07 2014 @@ -306,6 +306,28 @@ print("Did following number of iterations: %i"%i) +# Do a dx map. +# To map the hypersurface of chi2, when altering kex, dw and pA. +if ds.opendx: + # First switch pipe, since dx.map will go through parameters and end up a "bad" place. :-) + pipe_name_MODEL_MAP = "%s_%s_map"%(pipe_name, model_analyse) + pipe.copy(pipe_from=pipe_name_r2eff, pipe_to=pipe_name_MODEL_MAP, bundle_to = pipe_bundle) + pipe.switch(pipe_name=pipe_name_MODEL_MAP) + + dx_params = ['dw', 'pA', 'kex'] + 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 + dx_point = [] + for dx_param in dx_params: + set_val = getattr(cur_spin, dx_param) + dx_point.append( set_val ) + + file_name_map = "map%s" % (cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_')) + file_name_point = "point%s" % (cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_')) + dx.map(params=dx_params, map_type='Iso3D', spin_id=":1@N", inc=ds.dx_inc, lower=None, upper=None, axis_incs=5, file_prefix=file_name_map, dir=ds.resdir, point=dx_point, point_file=file_name_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) + # Now do fitting. # Change pipe. @@ -320,16 +342,6 @@ relax_disp.select_model(model=model_analyse) print("Analysing with MODEL:%s."%(model_analyse)) - -# Do a dx map. -# To map the hypersurface of chi2, when altering kex, dw and pA. -if ds.opendx: - 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 = "map%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) _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits