Class Noe

Class for handling steady-state NOE and NOESY data.

Instance Methods

read_restraints(self, file=None, dir=None, proton1_col=None, proton2_col=None, lower_col=None, upper_col=None, sep=None)
Read NOESY or ROESY restraints from a file.

spectrum_type(self, spectrum_type=None, spectrum_id=None)
Set the steady-state NOE spectrum type for pre-loaded peak intensities.

Inherited from base_class.User_fn_class: __init__

Method Details

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

Read NOESY or ROESY restraints from a file.

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.


Examples
~~~~~~~~

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

relax> noe.read_restraints('NOE.xpl')
relax> noe.read_restraints(file='NOE.xpl')


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

relax> noe.read_restraints(file='NOE.xpl', proton1_col=0, proton2_col=1, lower_col=2, upper_col=3)

spectrum_type(self, spectrum_type=None, spectrum_id=None)

Set the steady-state NOE spectrum type for pre-loaded peak intensities.

Keyword Arguments
~~~~~~~~~~~~~~~~~

spectrum_type:  The type of steady-state NOE spectrum, one of 'ref' for the reference spectrum or
'sat' for the saturated spectrum.

spectrum_id:  The spectrum ID string.


Description
~~~~~~~~~~~

The spectrum type can be one of the following:

    The steady-state NOE reference spectrum.
    The steady-state NOE spectrum with proton saturation turned on.

Peak intensities should be loaded before this user function via the spectrum.read_intensities user
function.  The intensity values will then be associated with a spectrum ID string which can be used
here.