lammps_utils.smooth package

This module provides a function to smooth trajectory data.

lammps_utils.smooth.savitzky_golay(y, window_size, order, deriv=0, rate=1)

Apply Savitzky-Golay filter to smooth data.

Parameters:

• y (array_like) – The input data to be smoothed.

• window_size (int) – The length of the filter window (must be odd).

• order (int) – The order of the polynomial used to fit the samples.

• deriv (int, optional) – The order of the derivative to compute (default is 0, which means only smoothing).

• rate (float, optional) – The rate of change of the derivative (default is 1).

Returns:

The smoothed data.

Return type:

array_like