analysis

This is a collection of analysis subpackages.

Submodules

__all__ Exceptions:

Raised when an analysis table cannot be read, written or converted.

__all__ Classes:

`AnalysisColumn`	Metadata for one analysis-table column.
`AnalysisOutputFormat`	Supported analysis-table output formats.
`AnalysisSchema`	Title, columns and optional plot defaults for an analysis table.
`AnalysisTable`	A validated numerical table with scientific column metadata.
`MSD`	A class for calculating the mean square displacement (MSD) of a target selection using multiple simultaneously active time origins.
`MSDDiffusionFit`	A container for the result of a linear diffusion fit of an MSD component.
`MSDInputFileReader`	A class to read input files to setup the `MSD` class.
`Momentum`	A class for calculating the norm of the total linear momentum of a selection of atoms for every frame of a velocity trajectory.
`RDF`	A class for calculating the radial distribution of a reference selection to a target selection.
`RDFDataWriter`	Class for writing the data of an `RDF` analysis to a file.
`RDFInputFileReader`	A class to read input files to setup the `RDF` class.
`RDFLogWriter`	Class for writing the log (setup parameters) of an `RDF` analysis to a file.
`VACF`	A class for calculating the normalized velocity (or charge-flux) auto-correlation function of a target selection of a velocity trajectory.
`VACFInputFileReader`	A class to read input files to setup the `VACF` class.
`VibrationalAnalysisInputFileReader`	A class to read input files for vibrational analysis.
`VibrationalAnalysisResult`	Result container for a vibrational analysis.

__all__ Functions:

`broaden`	Broaden a stick spectrum on a wavenumber grid.
`build_spectrum`	Broaden a two-column stick spectrum file and write the result.
`check_momentum`	Calculate the total linear momentum norm per frame and write it.
`convert_analysis_output`	Convert one analysis table to one or more output files.
`msd`	Calculates the mean square displacement (MSD) using a given input file.
`rdf`	Calculates the radial distribution function (RDF) using a given input file.
`read_analysis_table`	Read native, CSV, TSV or XVG analysis data by content.
`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.
`vibrations`	Run vibrational analysis from an input file.