paramagpy.fit

Functions

ensemble_average(dataArray)	Calculate the ensemble average for the calculated values in the column ‘cal’ of the argument <dataArray> over models of the PDB file.
extract_atom_data(data[, csa, separateModels])	Extract values required for PCS/PRE calculations
extract_ccr_data(data[, separateModels])	Extract values required for CCR calculations
extract_rdc_data(data[, separateModels])	Extract values required for RDC calculations
fit_error_bootstrap(fittingFunction, …)	Perform uncertainty analysis sourcing noise from fractioning the experimental data.
fit_error_models(fittingFunction, **kwargs)	Perform uncertainty analysis sourcing noise from cooridinates as defined by models of the PDB structure.
fit_error_monte_carlo(fittingFunction, …)	Perform uncertainty analysis sourcing noise from experimental uncertainties This function takes a fitting routine <fittingFunction> and repeats it for the specified iterations in a Monte-Carlo approach.
metal_standard_deviation(metals, params)	Calculate the standard deviation in parameters <params> for a list of metal objects <metals>.
nlr_fit_metal_from_ccr(initMetals, dataArrays)	Fit Chi tensor to CCR values using non-linear regression.
nlr_fit_metal_from_pcs(initMetals, dataArrays)	Fit deltaChi tensor to PCS values using non-linear regression.
nlr_fit_metal_from_pre(initMetals, …[, …])	Fit Chi tensor to PRE values using non-linear regression.
qfactor(dataArray[, ensembleAverage, …])	Calculate the Q-factor to judge tensor fit quality
sphere_grid(origin, radius, points)	Make a grid of cartesian points within a sphere
svd_calc_metal_from_pcs(pos, pcs, idx, errors)	Solve PCS equation by single value decomposition.
svd_calc_metal_from_pcs_offset(pos, pcs, …)	Solve PCS equation by single value decomposition with offset.
svd_calc_metal_from_rdc(vec, …)	Solve RDC equation by single value decomposition.
svd_fit_metal_from_rdc(initMetals, dataArrays)	Fit deltaChi tensor to RDC values using Single Value Decomposition.
svd_gridsearch_fit_metal_from_pcs(…[, …])	Fit deltaChi tensor to PCS values using Single Value Decomposition over a grid of points in a sphere.