Class Noe_main

Class containing functions for relaxation data.

Instance Methods

_assign_function(self, spin=None, intensity=None, spectrum_type=None)
Place the peak intensity data into the spin container.

_spectrum_type(self, spectrum_type=None, spectrum_id=None)
Set the spectrum type corresponding to the spectrum_id.

calculate(self, spin_id=None, verbosity=1, sim_index=None)
Calculate the NOE and its error.

overfit_deselect(self, data_check=True, verbose=True)
Deselect spins which have insufficient data to support calculation.

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

Class Variables

return_data_name_doc = Desc_container("NOE calculation data ty...

_table = uf_tables.add_table(label= "table: NOE data type patt...

Method Details

_assign_function(self, spin=None, intensity=None, spectrum_type=None)

Place the peak intensity data into the spin container.

The intensity data can be either that of the reference or saturated spectrum.

Parameters:

• spin (SpinContainer instance) - The spin container.
• intensity (float) - The intensity value.
• spectrum_type (str) - The type of spectrum, one of 'ref' or 'sat'.

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

Set the spectrum type corresponding to the spectrum_id.

Parameters:

• spectrum_type (str) - The type of NOE spectrum, one of 'ref' or 'sat'.
• spectrum_id (str) - The spectrum id string.

calculate(self, spin_id=None, verbosity=1, sim_index=None)

Calculate 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

Parameters:

• spin_id (None or str) - The spin identification string.
• verbosity (int) - The amount of information to print. The higher the value, the greater the verbosity.
• sim_index (None) - The MC simulation index (unused).

overfit_deselect(self, data_check=True, verbose=True)

Deselect spins which have insufficient data to support calculation.

Parameters:

• data_check (bool) - A flag to signal if the presence of base data is to be checked for.
• verbose (bool) - A flag which if True will allow printouts.

return_units(self, param)

Dummy function which returns None as the stats have no units.

Parameters:

• param (str) - The name of the parameter to return the units string for.

Returns: None

Nothing.

Class Variable Details

return_data_name_doc

Value:

Desc_container("NOE calculation data type string matching patterns")

_table

Value:

uf_tables.add_table(label= "table: NOE data type patterns", caption= "
NOE data type string matching patterns.")