paramagpy.fit.fit_error_models¶
- paramagpy.fit.fit_error_models(fittingFunction, **kwargs)[source]¶
Perform uncertainty analysis sourcing noise from cooridinates as defined by models of the PDB structure. This function takes a fitting routine <fittingFunction> and repeats it for each model. The standard deviation in the fitted parameters is then returned.
- Parameters
fittingFunction (function) – the fitting routine to be used. This could be ‘nlr_fit_metal_from_ccr’ for example
kwargs (dict) – all key-word arguments will be bundled into this variable and parsed to the fittingFunction.
- Returns
sample_metals (list of list of metals) – the metals fitted to the data with noise at each iteration
std_metals (list of metals) – the standard deviation in fitted parameters over all iterations of the Monte Carlo simulation. These are stored within the metal object. All unfitted parameters are zero.