Fort76 Handler Engine Utility
ReaxFF restraint monitor (fort.76) handler.
This module provides a handler for parsing ReaxFF fort.76 files,
which record per-iteration restraint energies and target/actual values
for distance or coordinate restraints applied during simulations.
Typical use cases include:
- monitoring restraint convergence
- comparing target vs actual restraint values
- debugging constrained MD or minimization runs
Usage context
- ReaxFF parsing: Read ReaxFF text outputs into normalized tabular structures.
- Workflow ingestion: Provide canonical handler interfaces used by adapters/workflows.
- Diagnostics/export: Preserve parsed metadata for reporting and downstream conversion.
Class: Fort76Handler
Bases: BaseHandler
Parser for ReaxFF restraint monitor files (fort.76).
This class parses fort.76 files and exposes per-iteration
restraint information as a structured, iteration-indexed table.
Parsed Data
Summary table
One row per iteration, returned by dataframe(), with columns:
- Base columns:
["iter", "E_res", "E_pot"]
- Restraint columns (repeated per restraint):
["r1_target", "r1_actual",
"r2_target", "r2_actual", ...]
The number of restraints is inferred automatically from the file.
Metadata
Returned by metadata(), containing:
["n_records", "n_frames", "n_restraints", "restraint_cols"]
Notes
- Supports an arbitrary number of restraints per iteration.
- Header, comment, and malformed lines are skipped robustly.
- Duplicate iteration indices are resolved by keeping the last entry.
- This handler represents one row per iteration (frame-like semantics).