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