Hi, I have a recommendation for the print statements for this function. There are quite a lot, and most users will probably not be interested in seeing them. Therefore you could set a verbosity argument for the function which defaults to False. If it is set to True, then the print statements are activated:
# Loop over the index of spins, then exp_type, frq, offset if verbosity: print("Printing the following") print("exp_type curspin_id frq offset{ppm} offsets[ei][si][mi][oi]{rad/s} ei mi oi si di cur_spin.chemical_shift{ppm} chemical_shifts[ei][si][mi]{rad/s} spin_lock_nu1{Hz} tilt_angles[ei][si][mi][oi]{rad}") You can see how often I use this trick with: $ grep -r verbosity . --exclude-dir=.svn That way you can have print statements that can be turned on and off at any time. Regards, Edward On 7 March 2014 13:21, <tlin...@nmr-relax.com> wrote: > Author: tlinnet > Date: Fri Mar 7 13:21:33 2014 > New Revision: 22440 > > URL: http://svn.gna.org/viewcvs/relax?rev=22440&view=rev > Log: > Moved calc_rotating_frame_params() to specific_analysis.relax_disp.disp_data. > > Regarding sr #3124, (https://gna.org/support/index.php?3124) - Grace graphs > production for R1rho analysis with R2_eff as function of Omega_eff. > > This is in a response to message: > http://www.mail-archive.com/relax-devel@gna.org/msg05080.html. > > Modified: > trunk/specific_analyses/relax_disp/disp_data.py > > Modified: trunk/specific_analyses/relax_disp/disp_data.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/disp_data.py?rev=22440&r1=22439&r2=22440&view=diff > ============================================================================== > --- trunk/specific_analyses/relax_disp/disp_data.py (original) > +++ trunk/specific_analyses/relax_disp/disp_data.py Fri Mar 7 13:21:33 > 2014 > @@ -68,7 +68,7 @@ > from lib.software.grace import write_xy_data, write_xy_header, > script_grace2images > from lib.warnings import RelaxWarning, RelaxNoSpinWarning > from pipe_control import pipes > -from pipe_control.mol_res_spin import check_mol_res_spin_data, > exists_mol_res_spin_data, generate_spin_id_unique, return_spin, spin_loop > +from pipe_control.mol_res_spin import check_mol_res_spin_data, > exists_mol_res_spin_data, find_index, generate_spin_id_unique, get_spin_ids, > return_spin, spin_loop > from pipe_control.result_files import add_result_file > from pipe_control.selection import desel_spin > from pipe_control.sequence import return_attached_protons > @@ -154,6 +154,64 @@ > > # Return the value. > return intensity > + > + > +def calc_rotating_frame_params(): > + """Calculates and rotating frame parameters, calculated from: > + - The spectrometer frequency. > + - The spin-lock or hard pulse offset. > + - The dispersion point data (the spin-lock field strength in Hz). > + > + The return will be for each spin, > + - The average resonance offset in the rotating frame ( Domega = > w_{pop_ave} - w_rf ) [rad/s] > + - Rotating frame tilt angle ( theta = arctan(w_1 / Omega) ) [rad] > + - Effective field in rotating frame ( w_eff = sqrt( Omega^2 + w_1^2 ) ) > [rad/s] > + > + Calculations are mentioned in the > U{manual<http://www.nmr-relax.com/manual/Dispersion_model_summary.html>} > + """ > + # Get the field count > + field_count = cdp.spectrometer_frq_count > + > + # Get the spin_lock_field points > + spin_lock_nu1 = return_spin_lock_nu1(ref_flag=False) > + > + # Initialize data containers > + all_spin_ids = get_spin_ids() > + > + # Containers for only selected spins > + cur_spin_ids = [] > + cur_spins = [] > + for curspin_id in all_spin_ids: > + # Get the spin > + curspin = return_spin(curspin_id) > + > + # Check if is selected > + if curspin.select == True: > + cur_spin_ids.append(curspin_id) > + cur_spins.append(curspin) > + > + # The offset and R1 data. > + chemical_shifts, offsets, tilt_angles, Delta_omega, w_eff = > return_offset_data(spins=cur_spins, spin_ids=cur_spin_ids, > field_count=field_count, fields=spin_lock_nu1) > + > + # Loop over the index of spins, then exp_type, frq, offset > + print("Printing the following") > + print("exp_type curspin_id frq offset{ppm} > offsets[ei][si][mi][oi]{rad/s} ei mi oi si di cur_spin.chemical_shift{ppm} > chemical_shifts[ei][si][mi]{rad/s} spin_lock_nu1{Hz} > tilt_angles[ei][si][mi][oi]{rad}") > + for si in range(len(cur_spin_ids)): > + theta_spin_dic = dict() > + curspin_id = cur_spin_ids[si] > + cur_spin = cur_spins[si] > + for exp_type, frq, offset, ei, mi, oi in > loop_exp_frq_offset(return_indices=True): > + # Loop over the dispersion points. > + spin_lock_fields = spin_lock_nu1[ei][mi][oi] > + for di in range(len(spin_lock_fields)): > + print("%-8s %-10s %11.1f %8.4f %12.5f %i %i %i %i %i > %7.3f %12.5f %12.5f %12.5f"%(exp_type, curspin_id, frq, offset, > offsets[ei][si][mi][oi], ei, mi, oi, si, di, cur_spin.chemical_shift, > chemical_shifts[ei][si][mi], spin_lock_fields[di], > tilt_angles[ei][si][mi][oi][di])) > + dic_key = return_param_key_from_data(exp_type=exp_type, > frq=frq, offset=offset, point=spin_lock_fields[di]) > + theta_spin_dic["%s"%(dic_key)] = > tilt_angles[ei][si][mi][oi][di] > + > + print("\nThe theta data now resides in") > + for curspin, mol_name, res_num, res_name, spin_id in > spin_loop(full_info=True, return_id=True, skip_desel=True): > + spin_index = find_index(selection=spin_id, global_index=False) > + print("%s cdp.mol[%i].res[%i].spin[%i].theta"%(spin_id, > spin_index[0], spin_index[1], spin_index[2])) > > > def count_exp(): > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > relax-comm...@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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@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-devel