Relax-fit script mode - finishing off

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)



The relax user manual (PDF), created 2016-10-28.