Class Jw

Instance Methods

Jw(self)
Function to create the model-free spectral density values."

__init__(self)
Function for creating the model-free spectral density values.

calc_jw_iso_m13(self, i, frq_index)
Calculate the model 1 and 3 spectral density values for isotropic rotational diffusion.

calc_jw_iso_m24(self, i, frq_index)
Calculate the model 2 and 4 spectral density values for isotropic rotational diffusion.

calc_jw_iso_m5(self, i, frq_index)
Calculate the model 5 spectral density values for isotropic rotational diffusion.

initialise_jw_values(self)
Remap the parameters in self.data.params

Method Details

Jw(self)

Function to create the model-free spectral density values."

The spectral density equation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Data structure:  self.data.jw
Dimension:  2D, (number of NMR frequencies, 5 spectral density frequencies)
Type:  Numeric matrix, Float64
Dependencies:  None
Required by:  self.data.ri, self.data.dri, self.data.d2ri


Formulae
~~~~~~~~

Original
~~~~~~~~

                 2 /    S2 . tm        (1 - S2) . te' \ 
        J(w)  =  - | -------------  +  -------------- |
                 5 \ 1 + (w.tm)**2     1 + (w.te')**2 /


Extended
~~~~~~~~

                 2 /    S2 . tm        (1 - Sf2) . tf'     (S2f - S2) . ts' \ 
        J(w)  =  - | -------------  +  ---------------  +  ---------------- |
                 5 \ 1 + (w.tm)**2     1 + (w.tf')**2       1 + (w.ts')**2  /