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Params Handler

ReaxFF parameter search definition (params) handler.

This module provides a handler for parsing ReaxFF params files, which define parameter indices, search intervals, bounds, and optional inline comments used during force-field optimization.

Typical use cases include:

  • inspecting parameter search spaces
  • linking optimization parameters to force-field sections
  • building interpretable training and sensitivity analyses

ParamsHandler

Bases: BaseHandler

Parser for ReaxFF parameter search definition files (params).

This class parses params files and exposes parameter search definitions as a structured tabular dataset suitable for training, optimization, and diagnostics workflows.

Parsed Data

Summary table One row per parameter entry, returned by dataframe(), with columns: ["ff_section", "ff_section_line", "ff_parameter", "search_interval", "min_value", "max_value", "inline_comment"]

The columns map to ReaxFF force-field definitions as follows:
- ``ff_section``: force-field section identifier
  (1–7 → general, atom, bond, off-diagonal, angle, torsion, h-bond)
- ``ff_section_line``: line index within the corresponding section
- ``ff_parameter``: parameter index within that line

Metadata Returned by metadata(), containing: ["n_records", "n_frames"]

Notes
  • Inline comments following ! are preserved verbatim.
  • Lines with incorrect token counts raise a parsing error.
  • This handler is not frame-based; n_frames() always returns 0.