Author: tlinnet Date: Fri May 2 14:47:13 2014 New Revision: 22930 URL: http://svn.gna.org/viewcvs/relax?rev=22930&view=rev Log: Small changes to synthetic script data generator. 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#Adding_the_model_to_the_list" The B14 model is explained in: http://wiki.nmr-relax.com/B14. 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=22930&r1=22929&r2=22930&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 Fri May 2 14:47:13 2014 @@ -77,7 +77,7 @@ # The verbosity level. if not hasattr(ds, 'verbosity'): - ds.verbosity = 0 + ds.verbosity = 1 # The rel_change WARNING level. if not hasattr(ds, 'rel_change'): @@ -94,6 +94,10 @@ # The number of Monte Carlo simulations to be used for the error analyses. if not hasattr(ds, 'MC_NUM'): ds.MC_NUM = 3 + +# The print result info. +if not hasattr(ds, 'print_res'): + ds.print_res = True # Set up the data pipe. ####################### @@ -208,7 +212,7 @@ ###Now back calculate, and stuff it back. r2effs = optimisation.back_calc_r2eff(spin=cur_spin, spin_id=cur_spin_id) - file = open_write_file(file_name=file_name, dir=ds.tmpdir, force=True) + file = open_write_file(file_name=file_name, dir=ds.resdir, force=True) ## Loop over the R2eff structure # Loop over the points. for offset, point, oi, di in loop_offset_point(exp_type=EXP_TYPE_CPMG_SQ, frq=frq, return_indices=True): @@ -220,7 +224,7 @@ file.close() # Read in the R2eff file to put into spin structure. - relax_disp.r2eff_read_spin(id=exp_id, spin_id=cur_spin_id, file=file_name, dir=ds.tmpdir, disp_point_col=1, data_col=2, error_col=3) + relax_disp.r2eff_read_spin(id=exp_id, spin_id=cur_spin_id, file=file_name, dir=ds.resdir, disp_point_col=1, data_col=2, error_col=3) # Add to counter. i += 1 @@ -296,20 +300,24 @@ set_r2_frq = set_r2[key] frq = float(key.split(EXP_TYPE_CPMG_SQ+' - ')[-1].split('MHz')[0]) rel_change = sqrt( (min_r2_frq - set_r2_frq)**2/(min_r2_frq)**2 ) - print("%s %s %s %s %.1f GRID=%.3f MIN=%.3f SET=%.3f RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, frq, grid_r2_frq, min_r2_frq, set_r2_frq, rel_change) ) + if ds.print_res: + print("%s %s %s %s %.1f GRID=%.3f MIN=%.3f SET=%.3f RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, frq, grid_r2_frq, min_r2_frq, set_r2_frq, rel_change) ) if rel_change > ds.rel_change: - print("WARNING: rel change level is above %.2f, and is %.4f."%(ds.rel_change, rel_change)) - print("###################################") + if ds.print_res: + print("WARNING: rel change level is above %.2f, and is %.4f."%(ds.rel_change, rel_change)) + print("###################################") else: grid_val = grid_params[mo_param] min_val = min_params[mo_param] set_val = params[mo_param] rel_change = sqrt( (min_val - set_val)**2/(min_val)**2 ) - print("%s %s %s %s GRID=%.3f MIN=%.3f SET=%.3f RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, grid_val, min_val, set_val, rel_change) ) + if ds.print_res: + print("%s %s %s %s GRID=%.3f MIN=%.3f SET=%.3f RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, grid_val, min_val, set_val, rel_change) ) if rel_change > ds.rel_change: - print("WARNING: rel change level is above %.2f, and is %.4f."%(ds.rel_change, rel_change)) - print("###################################") + if ds.print_res: + print("WARNING: rel change level is above %.2f, and is %.4f."%(ds.rel_change, rel_change)) + print("###################################") # Plot curves. if ds.plot_curves: - relax_disp.plot_disp_curves(dir=ds.tmpdir, force=True) + relax_disp.plot_disp_curves(dir=ds.resdir, force=True)