paramagpy.fit.svd_calc_metal_from_rdc

paramagpy.fit.svd_calc_metal_from_rdc(vec, rdc_parameterised, idx, errors)[source]

Solve RDC equation by single value decomposition. This function is generally called by higher methods like <svd_fit_metal_from_rdc>

Parameters

  • vec (array of [x,y,z] floats) – the internuclear vectors in meters

  • rdc_parameterised (array of floats) – the experimental RDC values, normalised by a prefactor

  • idx (array of ints) – an index assigned to each atom. Common indices determine summation between models for ensemble averaging.

  • errors (array of floats) – the standard deviation representing experimental uncertainty in the measured value

Returns

  • calc (array of floats) – the calculated RDC values from the fitted tensor

  • sol (array of floats) – sol is the solution to the linearised PCS equation and consists of the tensor matrix elements