Package functions :: Module d2ri :: Class d2Ri
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Class d2Ri

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Instance Methods [hide private]
 
__init__(self)
An additional layer of equations to simplify the relaxation equations, gradients, and hessians.
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d2Ri(self)
An additional layer of equations to simplify the relaxation equations, gradients, and hessians.
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Method Details [hide private]

d2Ri(self)

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An additional layer of equations to simplify the relaxation equations, gradients, and hessians.

The R1 and R2 equations are left alone, while the NOE is decomposed into the cross relaxation rate equation and the R1 equation.


The relaxation hessians
~~~~~~~~~~~~~~~~~~~~~~~

Data structure:  self.data.d2ri
Dimension:  3D, (parameters, parameters, relaxation data)
Type:  Numeric array, Float64
Dependencies:  self.data.ri_prime, self.data.dri_prime, self.data.d2ri_prime
Required by:  self.data.d2chi2


Formulae
~~~~~~~~

             d2R1()             d2R1'()
        ---------------  =  ---------------
        dthetaj.dthetak     dthetaj.dthetak


             d2R2()             d2R2'()
        ---------------  =  ---------------
        dthetaj.dthetak     dthetaj.dthetak


            d2NOE()         gH      1      /               /      dR1()     dR1()                  d2R1()     \ 
        ---------------  =  -- . ------- . | sigma_noe() . | 2 . ------- . -------  -  R1() . --------------- |
        dthetaj.dthetak     gN   R1()**3   \               \     dthetaj   dthetak            dthetaj.dthetak /

                          / dsigma_noe()    dR1()       dR1()    dsigma_noe()             d2sigma_noe()  \ \ 
                -  R1() . | ------------ . -------  +  ------- . ------------  -  R1() . --------------- | |
                          \   dthetaj      dthetak     dthetaj     dthetak               dthetaj.dthetak / /