Reference Index

Classes

Model	Represents a model.
Parameter	Represents a model parameter or a single parameter vector.
Penalty	Represents a penalty term of the objective function.
FitResult	Represents the results of either the deerlab.fit or deerlab.snlls functions.
UQResult	Represents the uncertainty quantification of fit results.
ExperimentInfo	Represents information about a dipolar EPR experiment

Functions

fit	Fit the model(s) to the dataset(s)
merge	Create a multi-response model from multiple individual models.
link	Link parameters together in a model to create equality relationships between parameters.
lincombine	Create model whose response is a linear combination of multiple individual model responses.
relate	Create functional relationships between model parameters.
regoperator	Computes the discrete approximation to the derivative operators used as regularization operators.
selregparam	Selection of optimal regularization parameter based on a selection criterion.
noiselevel	Estimate the noise level in a dataset.
whitegaussnoise	Generates a vector of white Gaussian (normal) noise
diststats	Computes statistical quantities for the location, spread, and shape of a distance distribution, with or without their corresponding uncertainties.
correctphase	Phase correction of complex-valued data.
bootstrap_analysis	Bootstrap analysis for uncertainty quantification
profile_analysis	Profile likelihood analysis for uncertainty quantification
snlls	Separable non-linear least squares (SNLLS) solver
fnnls	Fast non-negative least-squares (NNLS) solver.
cvxnnls	Non-negative least-squares (NNLS) via the CVXOPT package.
goodness_of_fit	Goodness of Fit statistics

Dipolar EPR functions

dipolarmodel	Generate a dipolar EPR signal model.
dipolarpenalty	Construct penalties based on the distance distribution.
deerload	Load file in BES3T format (Bruker EPR Standard for Spectrum Storage and Transfer)
dipolarkernel	Compute the (multi-pathway) dipolar kernel operator.
dipolarbackground	Computes the (multi-pathway) background function.
fftspec	Computes the Fast-Fourier Transform (FFT) spectrum of the input signal V.
distancerange	Empirical distance range given a dipolar EPR experiment time axis

Utility functions

store_pickle	Save/export an object to a .pkl file serialized as bytes.
read_pickle	Load a pickled object file .pkl and deserialize the bytes into a Python object.
sophegrid	Construct spherical grid over spherical angles based on input parameters.
choleskycovmat	Compute the covariance matrix using Cholesky decomposition.
hccm	Heteroscedasticity Consistent Covariance Matrix (HCCM)
Jacobian	Finite difference Jacobian estimation
nearest_psd	Find the nearest positive semi-definite matrix
movmean	Moving mean filter
ovl	Overlap index
der_snr	DER-SNR noise estimation
formatted_table	Generate formatted table in string form