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(*values)

Bases: BaseEnumFormat

An enumeration of the supported MD engine formats.

classmethod is_qmcfc_type(

engine_format: Any,

) → bool

This method checks if the given format is the QMCFC format.

Parameters:

engine_format (Any) – The format to check.

Returns:

True if the format is the QMCFC format, False otherwise.

Return type:

bool

PQ = 'PQ'

QMCFC = 'QMCFC'

class TrajectoryFormat(*values)

Bases: BaseEnumFormat

An enumeration of the supported trajectory formats.

classmethod infer_format_from_extension(

file_path: str,

) → TrajectoryFormat

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

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.

EXTXYZ = 'EXTXYZ'

The extended xyz trajectory format.

FORCE = 'FORCE'

The force trajectory format.

VEL = 'VEL'

The vel trajectory format.

XYZ = 'XYZ'

The xyz trajectory format.