customTABS Functionality Reference

tabs.fits.ComputeTorsionHistograms(customTorsionProfiles, binsize)

Compute histograms for custom torsion profiles. The torsion angles are expected to be in radians in the range [0, 2π].

Parameters:

• customTorsionProfiles – A 2D numpy array where each column represents a torsion angle profile.

• binsize – The size of the bins for the histogram.

Returns:

A tuple containing: - hists: A list of histograms for each torsion angle profile. - histsCount: A list of counts for each histogram. - xhist: The bin edges for the histograms.

tabs.fits.ComputeGaussianFit(xHist, yHist, yHistCount, binsize, sigma=0.9424777960769379, **kwargs)

Computes a Gaussian fit (sum of multiple Gaussians) to the histogram data.

Parameters:

• xHist – Bin edges for the histogram.

• yHist – Histogram density values.

• yHistCount – Histogram count values.

• binsize – Size of the bins used in the histogram.

• sigma – Standard deviation for the Gaussian smoothing (default is 0.3π).

• kwargs – Additional parameters for peak partitioning.

Returns:

A tuple containing: - coeffs: Coefficients of the fitted Gaussian functions. - bounds: Boundaries of the fitted peaks.