d'Auvergne protocol script mode - deselection

The sample script now presents the deselection of spins using two different files:

# Deselect spins to be excluded (including unresolved and specifically excluded spins).
deselect.read(file='unresolved', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, sep=None, spin_id=None, boolean='AND', change_all=False)
deselect.read(file='exclude', spin_id_col=1)

The unresolved file contains a list of spins which are unresolved in all spectra. If relax has been used for calculating the NOE and fitting the relaxation curves, then this step is not needed as the relaxation data files will not have any data for the spins deselected in those analyses. The second file exclude is a list of spin ID strings (see section 4.2.2 on page [*]) of spins that for which ever reason are to be excluded from the analysis.

The relax user manual (PDF), created 2024-06-08.