polymer

Polymeric analysis

This module contains classes to determine the structural and dynamical properties of polymeric systems.

Functions

calculate_relaxation_time	Calculates the orientational relaxation time \(\tau_\mathrm{r}\) of a polymer using the end-to-end vector autocorrelation function (ACF) time series \(C_\mathrm{ee}\).
correlation_fft	Evaluates the autocorrelation function (ACF) or cross-correlation function (CCF) of a time series using fast Fourier transforms (FFT).
correlation_shift	Evaluates the autocorrelation function (ACF) or cross-correlation function (CCF) of a time series directly by using sliding windows along the time axis.

Classes

EndToEndVector	A serial implementation to calculate the end-to-end vector autocorrelation function (ACF) \(C_\mathrm{ee}(t)\) and estimate the orientational relaxation time \(\tau_\mathrm{r}\) of a polymer.
Gyradius	Serial and parallel implementations to calculate the radius of gyration \(R_\mathrm{g}\) of a polymer.
SingleChainStructureFactor	Serial and parallel implementations to calculate the single-chain structure factor \(S_\mathrm{sc}(q)\) of a homopolymer.