# Now back-calculate. for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True): exp_id = exp_ids[mi] exp = exps[mi] sfrq, time_T2, ncycs, r2eff_errs = exp # Then loop over the spins. for res_name, res_num, spin_name, params in cur_spins: cur_spin_id = ":%i@%s"%(res_num, spin_name) cur_spin = return_spin(spin_id=cur_spin_id) ### Now back calculate values from parameters, and stuff R2eff it back. print("Generating data with MODEL:%s, for spin id:%s"%(model_create, cur_spin_id)) r2effs = optimisation.back_calc_r2eff(spin=cur_spin, spin_id=cur_spin_id) # Define file name file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_')) 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): # Extract the Calculated R2eff. r2eff = r2effs[ei][0][mi][oi][di] # Find the defined error setup. set_r2eff_err = r2eff_errs[di] # Add the defined error to the calculated error. r2eff_w_err = r2eff + set_r2eff_err
# Now back-calculate. for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True): exp_id = exp_ids[mi] exp = exps[mi] sfrq, time_T2, ncycs, r2eff_errs = exp # Then loop over the spins. for res_name, res_num, spin_name, params in cur_spins: cur_spin_id = ":%i@%s"%(res_num, spin_name) cur_spin = return_spin(cur_spin_id) ### Now back calculate values from parameters, and stuff R2eff it back. print("Generating data with MODEL:%s, for spin id:%s"%(model_create, cur_spin_id)) r2effs = optimisation.back_calc_r2eff(spins=[cur_spin], spin_ids=[cur_spin_id]) # Define file name file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_')) 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): # Extract the Calculated R2eff. r2eff = r2effs[ei][0][mi][oi][di] # Find the defined error setup. set_r2eff_err = r2eff_errs[di] # Add the defined error to the calculated error. r2eff_w_err = r2eff + set_r2eff_err
# Now back-calculate. for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True): exp_id = exp_ids[mi] exp = exps[mi] sfrq, time_T2, ncycs, r2eff_errs = exp # Then loop over the spins. for res_name, res_num, spin_name, params in cur_spins: cur_spin_id = ":%i@%s" % (res_num, spin_name) cur_spin = return_spin(spin_id=cur_spin_id) ### Now back calculate values from parameters, and stuff R2eff it back. print("Generating data with MODEL:%s, for spin id:%s" % (model_create, cur_spin_id)) r2effs = optimisation.back_calc_r2eff(spins=[cur_spin], spin_ids=[cur_spin_id]) # Define file name file_name = "%s%s.txt" % (exp_id, cur_spin_id.replace( '#', '_').replace(':', '_').replace('@', '_')) 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): # Extract the Calculated R2eff. r2eff = r2effs[ei][0][mi][oi][di] # Find the defined error setup. set_r2eff_err = r2eff_errs[di]
# Now back-calculate. for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True): exp_id = exp_ids[mi] exp = exps[mi] sfrq, time_T2, ncycs, r2eff_errs = exp # Then loop over the spins. for res_name, res_num, spin_name, params in cur_spins: cur_spin_id = ":%i@%s"%(res_num, spin_name) cur_spin = return_spin(cur_spin_id) ### Now back calculate values from parameters, and stuff R2eff it back. print("Generating data with MODEL:%s, for spin id:%s"%(model_create, cur_spin_id)) r2effs = optimisation.back_calc_r2eff(spin=cur_spin, spin_id=cur_spin_id) # Define file name file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_')) 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): # Extract the Calculated R2eff. r2eff = r2effs[ei][0][mi][oi][di] # Find the defined error setup. set_r2eff_err = r2eff_errs[di] # Add the defined error to the calculated error. r2eff_w_err = r2eff + set_r2eff_err