formats

A module containing different formats related to the io subpackage.

Summary

Classes:

`BoxFileFormat`	An enumeration of the supported box file formats.
`FileWritingMode`	An enumeration of the supported file write modes.
`OutputFileFormat`	An enumeration of the supported output file formats.

Reference

class BoxFileFormat( value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None, )[source]

Bases: BaseEnumFormat

An enumeration of the supported box file formats.

DATA = 'data'

VMD = 'vmd'

class FileWritingMode( value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None, )[source]

Bases: BaseEnumFormat

An enumeration of the supported file write modes.

APPEND = 'a': The write mode for appending to a file.

OVERWRITE = 'o': The write mode for overwriting a file.

WRITE = 'w': The write mode for writing to a file

class OutputFileFormat( value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None, )[source]

Bases: BaseEnumFormat

An enumeration of the supported output file formats.

__eq__(other: object) → bool[source]

This method checks if the enumeration is equal to the other object.

Parameters:: other (object) – The object to compare with.
Returns:: True if the enumeration is equal to the other object, False otherwise.
Return type:: bool

classmethod file_extensions()[source]

Get the file extensions of the different file formats.

Returns:: The file extensions of the different file formats.
Return type:: dict[str, list[str]]

classmethod find_matching_files( file_path: list[str], output_file_format: OutputFileFormat | str, extension: str | None = None, ) → list[str][source]

Find the files that match the given file format.

Parameters:

file_path (List[str]) – The file paths to search for the files.
output_file_format (OutputFileFormat | str) – The file format to search for.
extension (str | None, optional) – The extension to search for, by default None. If None, all files with the given file format are returned. Else, only the files with the given extension are returned.

Returns:

The files that match the given file format.

Return type:

List[str]

classmethod get_file_extensions( file_format: OutputFileFormat | str, ) → list[str][source]

Get the file extensions of the given file format.

Parameters:: file_format (OutputFileFormat) – The file format to get the file extensions for.
Returns:: The file extensions of the given file format.
Return type:: list[str]

classmethod infer_format_from_extension( file_path: str, ) → OutputFileFormat[source]

Infer the file format from the file extension.

Parameters:: file_path (str) – The file path to infer the file format from.
Returns:: The inferred file format.
Return type:: OutputFileFormat

lower() → str[source]

This method returns the lower case representation of the enumeration.

Returns:: The lower case representation of the enumeration.
Return type:: str

AUTO = 'auto': inference of the file format from the file extension

CHARGE = 'charge': The charge file format.

ENERGY = 'energy': The ENERGY file format.

FORCE = 'force': The force file format.

INFO = 'info': The Info file format.

INSTANTANEOUS_ENERGY = 'instant_en': The INSTANTANEOUS ENERGY file format.

RESTART = 'restart': The restart file format.

STRESS = 'stress': The STRESS file format.

VEL = 'vel': The vel file format.

VIRIAL = 'virial': The VIRIAL file format.

XYZ = 'xyz': The xyz file format.