Class Noe

Instance Methods

__init__(self, relax)
Class containing functions for relaxation data.

assign_function(self, run=None, i=None, intensity=None)
Function for assigning peak intensity data to either the reference or saturated spectra.

calculate(self, run=None, print_flag=1)
Function for calculating the NOE and its error.

overfit_deselect(self, run)
Function for deselecting residues without sufficient data to support calculation

read(self, run=None, file=None, dir=None, spectrum_type=None, format=None, heteronuc=None, proton=None, int_col=None)
Function for reading peak intensity data.

read_columnar_results(self, run, file_data)
Function for reading the results file.

return_conversion_factor(self, stat_type)
Dummy function for returning 1.0.

return_data_name(self, name)
NOE calculation data type string matching patterns ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

return_grace_string(self, data_type)
Function for returning the Grace string representing the data type for axis labelling.

return_units(self, stat_type)
Dummy function which returns None as the stats have no units.

return_value(self, run, i, data_type='noe')
Function for returning the NOE value and error.

set_error(self, run=None, error=0.0, spectrum_type=None, res_num=None, res_name=None)
Function for setting the errors.

write(self, run=None, file=None, dir=None, force=0)
Function for writing NOE values and errors to a file.

write_columnar_line(self, file=None, num=None, name=None, select=None, ref_int=None, ref_err=None, sat_int=None, sat_err=None, noe=None, noe_err=None)
Function for printing a single line of the columnar formatted results.

write_columnar_results(self, file, run)
Function for printing the results into a file.

Method Details

calculate(self, run=None, print_flag=1)

Function for calculating the NOE and its error.

The error for each peak is calculated using the formula:
                  ___________________________________________
               \/ {sd(sat)*I(unsat)}^2 + {sd(unsat)*I(sat)}^2
    sd(NOE) = -----------------------------------------------
                                  I(unsat)^2

return_data_name(self, name)

NOE calculation data type string matching patterns
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

____________________________________________________________________________________________
|                        |              |                                                  |
| Data type              | Object name  | Patterns                                         |
|________________________|______________|__________________________________________________|
|                        |              |                                                  |
| Reference intensity    | 'ref'        | '^[Rr]ef$' or '[Rr]ef[ -_][Ii]nt'                |
|                        |              |                                                  |
| Saturated intensity    | 'sat'        | '^[Ss]at$' or '[Ss]at[ -_][Ii]nt'                |
|                        |              |                                                  |
| NOE                    | 'noe'        | '^[Nn][Oo][Ee]$'                                 |
|________________________|______________|__________________________________________________|