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Fort78 Handler

ReaxFF electric-field output (fort.78) handler.

This module provides a handler for parsing ReaxFF fort.78 files, which report per-iteration electric-field components and magnitudes during simulations with applied external fields.

Typical use cases include:

  • analyzing applied electric-field schedules
  • correlating field strength with polarization or dipole response
  • plotting field components versus iteration

Fort78Handler

Bases: BaseHandler

Parser for ReaxFF electric-field output files (fort.78).

This class parses fort.78 files and exposes electric-field quantities as a tidy, iteration-indexed table with canonical column names.

Parsed Data

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

- When 5 columns are present:
  ["iter", "field_x", "field_y", "field_z", "E_field"]

- When 8 columns are present:
  ["iter", "field_x", "field_y", "field_z",
   "E_field_x", "E_field_y", "E_field_z", "E_field"]

- For other column counts:
  ["Col1", "Col2", ..., "ColN"]

Metadata Returned by metadata(), containing: ["source", "n_rows", "has_time", "columns"]

Notes
  • Header presence is detected automatically.
  • Canonical column names are enforced when column counts match known fort.78 formats.
  • Duplicate iteration indices are resolved by keeping the last entry.
  • This handler represents a scalar-per-iteration time-series file.