Module ri

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Functions

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calc_noe(data, i, frq_num, get_r1, params)
Calculate the NOE value.

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calc_dnoe(data, i, frq_num, get_dr1, params, j)
Calculate the derivative of the NOE value.

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calc_d2noe(data, i, frq_num, get_d2r1, params, j, k)
Calculate the second partial derivative of the NOE value.

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calc_r1(data, i, frq_num, params)
Calculate the R1 value if there is no R1 data corresponding to the NOE data.

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calc_dr1(data, i, frq_num, params, j)
Calculate the R1 value if there is no R1 data corresponding to the NOE data.

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calc_d2r1(data, i, frq_num, params, j, k)
Calculate the R1 value if there is no R1 data corresponding to the NOE data.

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extract_r1(data, i, frq_num, params)
Get the R1 value from data.ri_prime

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extract_dr1(data, i, frq_num, params, j)
Get the dR1 value from data.dri_prime

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extract_d2r1(data, i, frq_num, params, j, k)
Get the d2R1 value from data.d2ri_prime

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Variables

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__package__ = 'lib.auto_relaxation'

Imports: r1_comps, dr1_comps, d2r1_comps, func_ri_prime

Function Details

[hide private]

calc_noe(data, i, frq_num, get_r1, params)

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Calculate the NOE value.

Half this code needs to be shifted into the function initialisation code.

calc_dnoe(data, i, frq_num, get_dr1, params, j)

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Calculate the derivative of the NOE value.

Half this code needs to be shifted into the function initialisation code.

calc_d2noe(data, i, frq_num, get_d2r1, params, j, k)

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Calculate the second partial derivative of the NOE value.

Half this code needs to be shifted into the function initialisation code.

calc_r1(data, i, frq_num, params)

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Calculate the R1 value if there is no R1 data corresponding to the NOE data.

R1() = dip_const_func . dip_Jw_R1_func + csa_const_func . csa_Jw_R1_func

calc_dr1(data, i, frq_num, params, j)

source code

Calculate the R1 value if there is no R1 data corresponding to the NOE data.

The equations are:

   dR1()
   -----  =  dip_const_func . dip_Jw_R1_grad  +  csa_const_func . csa_Jw_R1_grad
    dJw

   dR1()
   -----  =  0
   dRex

   dR1()
   -----  =  dip_const_grad . dip_Jw_R1_func
    dr

   dR1()
   -----  =  csa_const_grad . csa_Jw_R1_func
   dcsa