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Params Analysis

Analyze optimization-parameter updates in force-field training workflows.

This module extracts and normalizes optimization-parameter change records, with section-aware mapping to force-field parameter groups. It is bounded to parameter-update analysis and does not execute optimization itself.

Usage context

  • Parameter change review: Inspect optimization updates by section and key.
  • Cross-check workflows: Compare optimization parameters against base force field.
  • Training diagnostics: Export normalized parameter-update tables for reports.

Request: FFieldOptimizationParameterRequest

Request payload for optimization-parameter extraction and interpretation.

This request controls duplicate handling and whether params pointer tuples are interpreted into concrete force-field section/component/value metadata.

Fields

Field Type Default Help Choices
drop_duplicate bool True Remove duplicated params rows by (ff_section, ff_section_line, ff_parameter). True, False
interpret bool False If true, resolve params pointers to named force-field parameters loaded from task required_data. True, False

Examples

request = ForceFieldOptimizationParameterRequest(
    drop_duplicate=True,
    interpret=True,
)

The request returns deduplicated rows with interpreted component mappings.

Task: FFieldOptimizationParameterTask

Return raw or interpreted optimization-parameter definitions from params.

Recommend the default tabular presentation for params outputs.

Parameter definitions are naturally table-oriented, so this analyzer exposes a single stable table recommendation.

Works on Analyzer task output for force_field_optimization_parameters.

Parameters

Name Type Description
_result FFieldOptimizationParameterResult Typed analyzer result instance (unused by current logic).
payload dict[str, Any] Serialized payload (unused for fixed recommendations).

Returns

Type Description
list[PresentationSpec] Single table presentation specification.

Examples

specs = ForceFieldOptimizationParameterTask.recommended_presentations(_result, {})

The returned list contains one table view specification.

Method: run(data: ForceFieldOptimizationParameterBundleData, request: FFieldOptimizationParameterRequest, reporter=None)

Run extraction of optimization parameters in raw or interpreted mode.

Loads optimization parameter rows from the bundle, optionally resolves them to force-field component/value context, and enforces a stable component column in the returned table.

Works on ForceFieldOptimizationParameterBundleData.

Parameters

Name Type Description
data ForceFieldOptimizationParameterBundleData Bundle containing optimization parameter rows and optional force-field parameter tables for interpretation.
request FFieldOptimizationParameterRequest Request controlling deduplication and interpretation behavior.
reporter Any, optional Progress callback accepted by analyzer tasks; unused here.

Returns

Type Description
FFieldOptimizationParameterResult Result containing normalized parameter-update rows.

Examples

result = ForceFieldOptimizationParameterTask().run(
    data,
    ForceFieldOptimizationParameterRequest(interpret=False),
)

result.table contains raw params rows with a stable component column.

Result: FFieldOptimizationParameterResult

Result payload for optimization-parameter extraction.

The analyzer returns raw or interpreted parameter-update rows with a stable component label column for downstream presentation and plotting.

Fields

Field Type Default Help Choices
table pd.DataFrame
request FFieldOptimizationParameterRequest

Notes

The component column is always present: interpreted outputs use resolved parameter names, while raw outputs use synthetic labels such as p1.

Examples

row = {
    "component": "De_sigma",
    "ff_section": 3,
    "ff_section_line": 12,
    "ff_parameter": 1,
    "search_interval": 0.2,
}

The sample row represents one optimization parameter target.