Loaders Properties Engine Utility

Property and auxiliary loaders for the ReaxFF adapter.

This module groups load routines for energies, controls, electrostatics, and other analysis-oriented ReaxFF artifacts.

Usage context

• Property ingest: Load partial energies, electric fields, and restraints.
• Run metadata ingest: Load control/eregime/geometry optimization streams.
• Aggregate assembly: Compose electrostatics and molecular-analysis bundles.

Function: load_structure_summary

Load structure-summary data.

Resolves a structure-summary source and parses it through Fort74Handler into a normalized EnergyMinimizationSummaryData model. If the ReaxFF engine is used, then this file would usually be fort.74.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler creation.	required
args	dict	Loader arguments with optional fort74, alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
EnergyMinimizationSummaryData	Normalized structure-summary record.

Examples:

>>> summary = adapter.load_structure_summary({"fort74": "run/fort.74"})

Function: load_partial_energy

Load partial-energy trajectories from energy output files.

Resolves partial-energy sources, preferring common run-directory candidates, then parses data through Fort73Handler. If the ReaxFF engine is used, then files would commonly include fort.73, energylog, or fort.58.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for path resolution and handler lifecycle.	required
args	dict	Loader arguments with optional fort73, alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
PartialEnergyData	Normalized partial-energy stream data.

Examples:

>>> pe = adapter.load_partial_energy({"fort73": "run/fort.73"})

Function: load_restraints

Load restraint-trajectory data.

Resolves a restraint source path and parses it through Fort76Handler. If the ReaxFF engine is used, then this file would usually be fort.76.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for path resolution and handler creation.	required
args	dict	Loader arguments with optional fort76, restraints, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
RestraintData	Normalized restraint trajectory model.

Examples:

>>> r = adapter.load_restraints({"fort76": "run/fort.76"})

Function: load_geometry_optimization

Load geometry-optimization progress data.

Resolves a geometry-optimization source and parses it through Fort57Handler. If the ReaxFF engine is used, then this file would usually be fort.57.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for path resolution and handler lifecycle.	required
args	dict	Loader arguments with optional fort57, alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
GeometryOptimizationProgressData	Normalized geometry-optimization progress model.

Examples:

>>> go = adapter.load_geometry_optimization({"fort57": "run/fort.57"})

Function: load_control_parameters

Load control-parameter data from a control input file.

Resolves a control source and parses it through ControlHandler into a normalized control-parameter model. If the ReaxFF engine is used, then this file would usually be named control.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for path resolution and handler creation.	required
args	dict	Loader arguments with optional control, control_file, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ControlParametersData	Normalized control-parameter record.

Examples:

>>> ctrl = adapter.load_control_parameters({"control": "run/control"})

Function: load_eregime

Load electric-regime schedule data.

Resolves an electric-regime source and parses it through EregimeHandler into a normalized EregimeData model. If the ReaxFF engine is used, then this file would usually be eregime.in.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler lifecycle.	required
args	dict	Loader arguments with optional eregime, eregime_file, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
EregimeData	Normalized electric-regime schedule model.

Examples:

>>> er = adapter.load_eregime({"eregime": "run/eregime.in"})

Function: load_charges

Load atomic-charge trajectories.

Resolves a charge source, parses it through Fort7Handler, and enriches the output with merged simulation metadata when available. If the ReaxFF engine is used, then this file would usually be fort.7.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler creation.	required
args	dict	Loader arguments with optional fort7, charges, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ChargeData	Normalized charge trajectory data.

Examples:

>>> charges = adapter.load_charges({"fort7": "run/fort.7"})

Function: load_electrostatics

Load a combined electrostatics bundle.

Assembles trajectory, charge, and connectivity data, and conditionally includes electric-field data when requested by command mode or available sources.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance that provides dependent loader methods.	required
args	dict	Loader arguments forwarded to dependent loaders.	required
reporter	Any	Optional reporter forwarded to dependent loaders.	None

Returns:

Type	Description
ElectrostaticsData	Bundle containing electrostatics-relevant trajectory data.

Examples:

>>> es = adapter.load_electrostatics({"run_dir": "run", "command": "hyst"})

Function: load_atomic_kinematics

Load atomic-kinematics trajectories from velocity-like outputs.

Resolves velocity-source candidates and parses the selected file through VelsHandler into a normalized kinematics model. If the ReaxFF engine is used, then files can include vels, moldyn.vel, or molsav.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler construction.	required
args	dict	Loader arguments with optional vels, kinematics, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
AtomicKinematicsData	Normalized atomic kinematics trajectory model.

Examples:

>>> kin = adapter.load_atomic_kinematics({"vels": "run/vels"})

Function: load_electric_field

Load electric-field trajectory data.

Resolves an electric-field source and parses it through Fort78Handler. If the ReaxFF engine is used, then this file would usually be fort.78.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler creation.	required
args	dict	Loader arguments with optional fort78, electric_field, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ElectricFieldData	Normalized electric-field trajectory model.

Examples:

>>> ef = adapter.load_electric_field({"fort78": "run/fort.78"})

Function: load_molecular_analysis

Load molecular-species analysis data.

Resolves molecular-analysis output candidates and parses the selected source through MolFraHandler into a normalized molecular-analysis model. If the ReaxFF engine is used, then files can include molfra.out or molfra_ig.out.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for path resolution and handler creation.	required
args	dict	Loader arguments with optional molfra, alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
MolecularAnalysisData	Normalized molecular-analysis output model.

Examples:

>>> ma = adapter.load_molecular_analysis({"molfra": "run/molfra.out"})