formats

A module containing different format types of the trajectory.

Summary

Classes:

`MDEngineFormat`	An enumeration of the supported MD engine formats.
`TrajectoryFormat`	An enumeration of the supported trajectory formats.

Reference

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

Bases: BaseEnumFormat

An enumeration of the supported MD engine formats.

classmethod is_qmcfc_type( engine_format: Any, ) → bool[source]

This method checks if the given format is a QMCF format.

Parameters:: engine_format (Any) – The format to check.
Returns:: True if the format is a QMCF format, False otherwise.
Return type:: bool

PQ = 'PQ'

QMCFC = 'QMCFC'

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

Bases: BaseEnumFormat

An enumeration of the supported trajectory formats.

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

Infer the trajectory format from the file extension.

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

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 trajectory format from the file extension

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

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

VEL = 'VEL': The vel trajectory format.

XYZ = 'XYZ': The xyz trajectory format.