Author: tlinnet Date: Tue Oct 22 20:08:52 2013 New Revision: 21217 URL: http://svn.gna.org/viewcvs/relax?rev=21217&view=rev Log: Correcting the R1rho settings script for the right calculation of the spin-lock offset, omega_rf, in ppm when offset values are provided in Hz.
Modified: branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py Modified: branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt URL: http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt?rev=21217&r1=21216&r2=21217&view=diff ============================================================================== --- branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt (original) +++ branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt Tue Oct 22 20:08:52 2013 @@ -1,68 +1,68 @@ -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.625173955356 -0.625173955356 -0.625173955356 -0.625173955356 -0.625173955356 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -1.25034791071 -2.50069582143 -2.50069582143 -2.50069582143 -2.50069582143 -2.50069582143 -2.50069582143 -2.50069582143 -2.50069582143 -2.50069582143 -2.50069582143 -6.25173955356 -6.25173955356 -6.25173955356 -6.25173955356 -6.25173955356 -12.5034791071 -12.5034791071 -12.5034791071 -12.5034791071 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 0.0 118.078 +81050000.0 118.078 6.16903146206 124.247031462 +81050000.0 118.078 6.16903146206 124.247031462 +81050000.0 118.078 6.16903146206 124.247031462 +81050000.0 118.078 6.16903146206 124.247031462 +81050000.0 118.078 6.16903146206 124.247031462 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 12.3380629241 130.416062924 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 24.6761258482 142.754125848 +81050000.0 118.078 61.6903146206 179.768314621 +81050000.0 118.078 61.6903146206 179.768314621 +81050000.0 118.078 61.6903146206 179.768314621 +81050000.0 118.078 61.6903146206 179.768314621 +81050000.0 118.078 61.6903146206 179.768314621 +81050000.0 118.078 123.380629241 241.458629241 +81050000.0 118.078 123.380629241 241.458629241 +81050000.0 118.078 123.380629241 241.458629241 +81050000.0 118.078 123.380629241 241.458629241 Modified: branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py URL: http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py?rev=21217&r1=21216&r2=21217&view=diff ============================================================================== --- branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py (original) +++ branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py Tue Oct 22 20:08:52 2013 @@ -21,4 +21,4 @@ # Save the program state before run. # This state file will also be used for loading, before a later cluster/global fit analysis. -#state.save('ini_setup_r1rho', force=True) +state.save('ini_setup_r1rho', force=True) Modified: branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py URL: http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py?rev=21217&r1=21216&r2=21217&view=diff ============================================================================== --- branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py (original) +++ branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py Tue Oct 22 20:08:52 2013 @@ -12,6 +12,15 @@ expfile = open('exp_parameters_sort.txt','r') expfileslines = expfile.readlines()[:NR_exp] expfile.close() + +# In MHz +yOBS = 81.050 +# In ppm +yCAR = 118.078 +centerPPM_N15 = yCAR + +#gyro1H = 26.7522212E7 +#gyro15N = 2.7126E7 writefile = open('omega_rf_ppm.txt','w') @@ -58,14 +67,17 @@ # Set The spin-lock field strength, nu1, in Hz relax_disp.spin_lock_field(spectrum_id=sp_id, field=spin_lock_field_strength) - # Conversion to ppm from Hz. - omega_rf_ppm = float(deltadof2) / (set_sfrq * 1E6) * 1E6 - writefile.write("%s \n"%(omega_rf_ppm)) + # Calculating the spin-lock offset in ppm, from offsets values provided in Hz. + #frq_N15_Hz = set_sfrq * 1E6 * gyro15N / gyro1H + frq_N15_Hz = yOBS * 1E6 + offset_ppm_N15 = float(deltadof2) / frq_N15_Hz * 1E6 + omega_rf_ppm = centerPPM_N15 + offset_ppm_N15 + writefile.write("%s %s %s %s\n"%(frq_N15_Hz, centerPPM_N15, offset_ppm_N15, omega_rf_ppm)) # Set The spin-lock offset, omega_rf, in ppm. relax_disp.spin_lock_offset(spectrum_id=sp_id, offset=omega_rf_ppm) - # Set the relaxation times. + # Set the relaxation times (in s). relax_fit.relax_time(time=time_sl, spectrum_id=sp_id) # Set the spectrometer frequency. _______________________________________________ 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