api

This module provides API functions for the radial distribution function (RDF) analysis.

Summary

Functions:

rdf

Calculates the radial distribution function (RDF) using a given input file.

Reference

rdf( input_file: str, md_format: MDEngineFormat | str = MDEngineFormat.PQ, )[source]

Calculates the radial distribution function (RDF) using a given input file.

This is just a wrapper function combining the underlying classes and functions.

For more information on the input file keys please visit rdfInputFileReader. For more information on the exact calculation of the RDF please visit RDF.

Parameters:

input_file (str) – The input file. For more information on the input file keys please visit rdfInputFileReader.
md_format (MDEngineFormat | str, optional) – the format of the input trajectory. Default is “PQ”. For more information on the supported formats please visit MDEngineFormat.