Package specific_analyses :: Package noe :: Module api :: Class Noe
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Class Noe

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Specific analysis API class for the steady-state heternuclear NOE analysis.

Instance Methods [hide private]
 
__init__(self)
Initialise the class by placing API_common methods into the API.
source code
 
calculate(self, spin_id=None, verbosity=1, sim_index=None)
Calculate the NOE and its error.
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overfit_deselect(self, data_check=True, verbose=True)
Deselect spins which have insufficient data to support calculation.
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Inherited from api_base.API_base: back_calc_ri, base_data_loop, bmrb_read, bmrb_write, constraint_algorithm, create_mc_data, data_init, data_names, data_type, default_value, deselect, duplicate_data, eliminate, get_param_names, get_param_values, grid_search, has_errors, is_spin_param, map_bounds, minimise, model_desc, model_loop, model_statistics, model_type, molmol_macro, num_instances, pymol_macro, return_conversion_factor, return_data, return_data_desc, return_error, return_grace_string, return_units, return_value, set_error, set_param_values, set_selected_sim, set_update, sim_init_values, sim_pack_data, sim_return_chi2, sim_return_param, sim_return_selected, skip_function

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Static Methods [hide private]

Inherited from api_base.API_base: __new__

Class Variables [hide private]
  instance = None
hash(x)
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self)
(Constructor)

source code 

Initialise the class by placing API_common methods into the API.

Overrides: object.__init__

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

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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).
Overrides: api_base.API_base.calculate

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

source code 

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.
Overrides: api_base.API_base.overfit_deselect