d'Auvergne protocol script mode - loading the data

The next step is to load the relaxation data for each spin system. The sample script assumes that the NOE, R1 and R2 data was generated using relax. One of the six user function calls is:

# Load the relaxation data.
relax_data.read(ri_id='R1_600',  ri_type='R1',  frq=599.719*1e6, file='r1.600.out',  mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)

This pattern is repeated for all of the relaxation data files loaded. The important points are that each relaxation data set must have its own unique identification string (ri_id), the relaxation data type specified (ri_type) and the frequency in Hertz (not MHz) specified. Note that the frequency must be the exact value - see the sfrq parameter in the Varian procpar file or the SFO1 parameter in the Bruker acqus file.

The relax user manual (PDF), created 2020-08-26.