noe.read_restraints

Synopsis

Read NOESY or ROESY restraints from a file.

Defaults

noe.read_restraints(file=None, dir=None, proton1_col=None, proton2_col=None, lower_col=None, upper_col=None, sep=None)

Keyword arguments

file: The name of the file containing the restraint data.

dir: The directory where the file is located.

proton1_col: The column containing the first proton of the NOE or ROE cross peak.

proton2_col: The column containing the second proton of the NOE or ROE cross peak.

lower_col: The column containing the lower NOE bound.

upper_col: The column containing the upper NOE bound.

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

Description

The format of the file will be automatically determined, for example Xplor formatted restraint files. A generically formatted file is also supported if it contains minimally four columns with the two proton names and the upper and lower bounds, as specified by the column numbers. The proton names need to be in the spin ID string format.

Prompt examples

To read the Xplor formatted restraint file `NOE.xpl', type one of:

[numbers=none]
relax> noe.read_restraints('NOE.xpl')

[numbers=none]
relax> noe.read_restraints(file='NOE.xpl')

To read the generic formatted file `noes', type one of:

[numbers=none]
relax> noe.read_restraints(file='NOE.xpl', proton1_col=0, proton2_col=1, lower_col=2, upper_col=3)