analysis.vacf

A package containing classes and functions to handle velocity and charge-flux auto-correlation function (VACF) analyses.

Classes

VACF

A class to calculate velocity auto-correlation functions.

VACFInputFileReader

A class to read VACF setups from input files.

VACFDataWriter

A class to write VACF data to output files.

VACFSpectrumDataWriter

A class to write VACF spectra to output files.

VACFWindowedDataWriter

A class to write windowed VACF data to output files.

VACFLogWriter

A class to write log files.

Functions

vacf()

A function to calculate VACFs from an input file.

read_static_charges()

A function to read legacy static charge files.

vacf_spectrum()

A function to calculate the legacy cosine-transform spectrum of a correlation function.

apodization_window()

A function to calculate the legacy apodization windows.

Submodules

• api
• exceptions
• spectrum
• vacf
• vacf_input_file_reader
• vacf_output_file_writer

Summary

__all__ Exceptions:

VACFError	Exception raised if something goes wrong during the VACF setup or calculation.
VACFWarning	Warning raised if something goes wrong during the VACF setup or calculation.

__all__ Classes:

VACF	A class for calculating the normalized velocity (or charge-flux) auto-correlation function of a target selection of a velocity trajectory.
VACFDataWriter	Class for writing the data of an VACF analysis to a file.
VACFInputFileReader	A class to read input files to setup the VACF class.
VACFLogWriter	Class for writing the log (setup parameters) of an VACF analysis to a file.
VACFSpectrumDataWriter	Class for writing the spectrum of an VACF analysis to a file.
VACFWindowedDataWriter	Class for writing the windowed (apodized) correlation function of an VACF analysis to a file.

__all__ Functions:

apodization_window	Calculates the one-sided legacy apodization window.
read_static_charges	Reads a legacy static charge file.
vacf	Calculates the velocity auto-correlation function (VACF) using a given input file.
vacf_spectrum	Calculates the legacy cosine-transform spectrum of a correlation function.

__all__ Data:

WINDOW_FUNCTIONS

Built-in immutable sequence.

Reference