Subsections


j_coupling.read

Image j_coupling Image document-open

Synopsis

Read the J coupling data from file.

Defaults

j_coupling.read(file=None, dir=None, spin_id1_col=1, spin_id2_col=2, data_col=None, error_col=None, sign_col=None, sep=None)

Keyword arguments

file: The name of the file containing the J coupling data.

dir: The directory where the file is located.

spin_id1_col: The spin ID string column for the first spin.

spin_id2_col: The spin ID string column for the second spin.

data_col: The J coupling data column.

error_col: The experimental error column.

sign_col: A special column holding the sign of the J coupling, being either 1 or -1, in case this data is obtained separately.

sep: The column separator (the default is white space).

Description

This will read J coupling data from a file. If the sign of the J coupling has been determined by a different experiment, this information can be present in a different column having either the value of 1 or -1.

Prompt examples

The following commands will read the J coupling data out of the file `J.txt' where the columns are separated by the symbol `,':

[numbers=none]
relax> j_coupling.read('J.txt', sep=',')

If the individual spin J coupling errors are located in the file `j_err.txt' in column number 5 then, to read these values into relax, type one of:

[numbers=none]
relax> j_coupling.read('j_err.txt', error_col=5)

[numbers=none]
relax> j_coupling.read(file='j_err.txt', error_col=5)


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