Adapter Engine Utility

ReaxFF engine adapter.

Usage context

• Engine dispatch: Route typed load/write requests to engine-specific implementations.
• Data normalization: Convert raw engine files into canonical domain models.
• Workflow support: Provide reusable adapter entry points for CLI/workflow layers.

Class: ReaxFFAdapter

Bases: EngineAdapter

Adapter that loads ReaxFF outputs into domain models.

Method: quick_n_frames

Fast frame-count probe for Web UI metadata updates.

Method: detect

Detect.

Parameters:

Name	Type	Description	Default
path	str | Path	Input parameter.	required

Returns:

Type	Description
float	Return value.

Examples:

# Example
detect(...)

Method: required_input_files

Required input files.

Parameters:

Name	Type	Description	Default
data_type	Any	Input parameter.	required
args	dict	Input parameter.	required

Returns:

Type	Description
tuple[str, ...] | None	Return value.

Examples:

# Example
required_input_files(...)

Method: load_trajectory

Load trajectory data from ReaxFF outputs.

Method: load_geometry

Load initial geometry data from ReaxFF outputs.

Method: load_final_geometry

Load final geometry data from ReaxFF outputs.

Method: load_simulation

Load merged simulation metadata from ReaxFF outputs.

Method: load_connectivity

Load connectivity data from ReaxFF outputs.

Method: load_coordination_status_bundle

Load a coordination-status bundle for ReaxFF outputs.

Method: load_connectivity_trajectory

Load combined connectivity and trajectory data.

Method: load_force_field

Load ReaxFF force-field parameters.

Method: load_force_field_optimization

Load force-field optimization progress data.

Method: load_force_field_optimization_report

Load force-field optimization report data.

Method: load_force_field_optimization_training_set

Load force-field optimization training-set data.

Method: load_force_field_optimization_parameters

Load force-field optimization parameter data.

Method: load_force_field_optimization_data

Load combined force-field optimization data.

Method: load_force_field_optimization_parameter_bundle

Load force-field optimization parameter bundle data.

Method: load_parameter_optimization_diagnostic

Load parameter-optimization diagnostic data.

Method: load_parameter_optimization_diagnostic_bundle

Load parameter-optimization diagnostic bundle data.

Method: load_force_field_optimization_report_eos_bundle

Load force-field optimization EOS bundle data.

Method: load_structure_summary

Load structure-summary data.

Method: load_partial_energy

Load partial-energy data.

Method: load_restraints

Load restraint data.

Method: load_geometry_optimization

Load geometry-optimization progress data.

Method: load_control_parameters

Load control-parameter data.

Method: load_eregime

Load electric-regime schedule data.

Method: load_charges

Load charge data.

Method: load_electrostatics

Load electrostatics bundle data.

Method: load_atomic_kinematics

Load atomic-kinematics data.

Method: load_electric_field

Load electric-field data.

Method: load_molecular_analysis

Load molecular-analysis data.

Method: write_control

Write control data in ReaxFF control-file format.

Method: write_trajectory

Write trajectory data in ReaxFF xmolout format.