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 polymers using end-to-end vector autocorrelation function (ACF) time series \(C_\mathrm{ee}(t)\).
correlation_fft	Evaluates the autocorrelation functions (ACF) \(\mathrm{R_\mathbf{XX}}(\tau)\) or cross-correlation functions (CCF) \(\mathrm{R_\mathbf{XY}}(\tau)\) of time series \(\mathbf{X}(t)\) and \(\mathbf{Y}(t)\) using fast Fourier transforms (FFT).
correlation_shift	Evaluates the autocorrelation functions (ACF) \(\mathrm{R_\mathbf{XX}}(\tau)\) or cross-correlation functions (CCF) \(\mathrm{R_\mathbf{XY}}(\tau)\) of time series \(\mathbf{X}(t)\) and \(\mathbf{Y}(t)\) directly by using sliding windows.

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.