Xmolout Generator Engine Utility

XMOL trajectory file generators.

This module provides utilities for generating new ReaxFF xmolout files from in-memory trajectory data or from an existing XmoloutHandler. Generated files are fully compatible with downstream ReaxKit analyses.

Usage context

• Template generation: Produce canonical text payloads for ReaxFF artifacts.
• File writing: Persist generated outputs to disk with stable formatting.
• Workflow integration: Support higher-level ReaxKit workflow commands.

Class: XmoloutFromHandlerSpec

Represent XmoloutFromHandlerSpec.

Public class used by ReaxFF generator components.

Fields

xh : XmoloutHandler Dataclass field. frames : FrameSel Dataclass field. atoms : AtomSel Dataclass field. atom_types : Optional[Sequence[str]] Dataclass field. simulation_name : Optional[str] Dataclass field. precision : int Dataclass field. include_extras : Union[bool, Sequence[str], str] Dataclass field.

Class: XmoloutFromFramesSpec

Represent XmoloutFromFramesSpec.

Public class used by ReaxFF generator components.

Fields

frames : tuple[Dict[str, Any], ...] Dataclass field. simulation_name : str Dataclass field. precision : int Dataclass field. defaults : Dict[str, float] Dataclass field.

Function: trim_xmolout

Trim xmolout.

Parameters:

Name	Type	Description	Default
input_file	str | Path	Input parameter.	'xmolout'
out_path	str | Path	Input parameter.	'xmolout_trimmed'
frames	FrameSel	Keyword-only parameter.	None
atoms	AtomSel	Keyword-only parameter.	None
atom_types	Optional[Sequence[str]]	Keyword-only parameter.	None
simulation_name	Optional[str]	Keyword-only parameter.	None
precision	int	Keyword-only parameter.	6

Returns:

Type	Description
Path	Return value.

Examples:

# Example
trim_xmolout(...)