Package functions :: Module jw_mf_trans :: Class Jw
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Class Jw

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Instance Methods [hide private]
 
Jw(self)
Function to create the model-free spectral density values using parameter transformations."
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__init__(self)
Function for creating the model-free spectral density values using parameter transformations.
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calc_jw_iso_m13(self, i, frq_index)
Calculate the model 1 and 3 spectral density values for isotropic rotational diffusion.
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calc_jw_iso_m24(self, i, frq_index)
Calculate the model 2 and 4 spectral density values for isotropic rotational diffusion.
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calc_jw_iso_m5(self, i, frq_index)
Calculate the model 5 spectral density values for isotropic rotational diffusion.
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initialise_jw_values(self)
Remap the parameters in self.data.params
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Method Details [hide private]

Jw(self)

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

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
~~~~~~~~

Parameter transformations
~~~~~~~~~~~~~~~~~~~~~~~~~
        ae  =  c.te

        af  =  c.tf

        as  =  c.ts


        therefore:

                          tm.ae
                te'  =  ---------
                        ae + c.tm

                          tm.af
                tf'  =  ---------
                        af + c.tm

                          tm.as
                ts'  =  ---------
                        as + c.tm


Original
~~~~~~~~

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


Extended
~~~~~~~~

                 2.tm /      S2             (1 - S2f)(af + c.tm) . af        (S2f - S2)(as + c.tm) . as   \ 
        J(w)  =  ---- | -------------  +  -----------------------------  +  ----------------------------- |
                  5   \ 1 + (w.tm)**2     (af + c.tm)**2 + (w.tm.af)**2     (as + c.tm)**2 + (w.tm.as)**2 /