Subsections


chemical_shift.read

Image chemical_shift Image document-open

Synopsis

Read chemical shifts from a file.

Defaults

chemical_shift.read(file=None, dir=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None)

Keyword arguments

file: The name of the peak list of generic formatted file containing the chemical shifts.

dir: The directory where the file is located.

spin_id_col: The spin ID string column used by the generic file format (an alternative to the mol, res, and spin name and number columns).

mol_name_col: The molecule name column used by the generic file format (alternative to the spin ID column).

res_num_col: The residue number column used by the generic file format (alternative to the spin ID column).

res_name_col: The residue name column used by the generic file format (alternative to the spin ID column).

spin_num_col: The spin number column used by the generic file format (alternative to the spin ID column).

spin_name_col: The spin name column used by the generic file format (alternative to the spin ID column).

sep: The column separator used by the generic format (the default is white space).

spin_id: The spin ID string used to restrict the loading of data to certain spin subsets.

Description

This will read chemical shifts from a peak list or a generic column formatted file.

Prompt examples

The following commands will read the chemical shifts out of the Sparky peak list `10ms.list':

[numbers=none]
relax> chemical_shift.read('10ms.list')


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