To finish off, the script first saves the relaxation rates together with their errors in a simple text file
[firstnumber=75] # Save the relaxation rates. value.write(param='rx', file='rx.out', force=True)
Grace plots are created and viewed
[firstnumber=81] # Create Grace plots of the data. grace.write(y_data_type='chi2', file='chi2.agr', force=True) # Minimised chi-squared value. grace.write(y_data_type='i0', file='i0.agr', force=True) # Initial peak intensity. grace.write(y_data_type='rx', file='rx.agr', force=True) # Relaxation rate. grace.write(x_data_type='relax_times', y_data_type='peak_intensity', file='intensities.agr', force=True) # Average peak intensities. grace.write(x_data_type='relax_times', y_data_type='peak_intensity', norm=True, file='intensities_norm.agr', force=True) # Average peak intensities (normalised).
and viewed
[firstnumber=88] # Display the Grace plots. grace.view(file='chi2.agr') grace.view(file='i0.agr') grace.view(file='rx.agr') grace.view(file='intensities.agr') grace.view(file='intensities_norm.agr')
and finally the program state is saved for future reference
[firstnumber=95] # Save the program state. state.save(file='rx.save', force=True)