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Eregime Handler

ReaxFF electric-field regime (eregime.in) handler.

This module provides a handler for parsing ReaxFF eregime.in files, which define time-dependent electric-field schedules used in MD runs.

Typical use cases include:

  • reading electric-field magnitudes and directions
  • mapping field schedules to simulation iterations
  • converting iteration indices to physical time

EregimeHandler

Bases: BaseHandler

Parser for ReaxFF electric-field schedule files (eregime.in).

This class parses electric-field regime definitions and exposes them as structured tabular data suitable for downstream analysis and visualization.

Parsed Data

Summary table One row per schedule entry, returned by dataframe(), with columns:

- If the maximum number of field zones is ≤ 1:
  ["iter", "field_zones", "field_dir", "field"]

- If multiple field zones are present:
  ["iter", "field_zones",
   "field_dir1", "field1",
   "field_dir2", "field2", ...]

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

Notes
  • Comment lines starting with # are ignored.
  • Missing direction/field pairs are padded with NaN to ensure a rectangular table.
  • Field directions are stored as strings; field magnitudes are numeric.