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Fort73 Analyzer Analysis

Energy output analysis utilities (fort.73, energylog, fort.58).

This module provides a lightweight interface for accessing energy-related output written by ReaxFF during MD, MM, or optimization runs. It supports fort.73, energylog, and fort.58 files via a common handler interface.

Typical use cases include:

  • extracting selected energy terms versus iteration
  • exporting energy components for plotting or post-processing
  • working uniformly with fort.73, energylog, and fort.58 outputs

get_fort73_data(handler, columns=None)

Extract energy data from a ReaxFF energy output file as a DataFrame.

Works on

Fort73Handler / EnergylogHandler / Fort58Handler — fort.73, energylog, fort.58

Parameters:

Name Type Description Default
handler TemplateHandler

Parsed handler instance for fort.73, energylog, or fort.58.

 required
columns list[str]

Energy columns to extract (e.g. ["iter", "Ebond", "Evdw"]). If None, all available columns are returned.

 None

Returns:

Type Description
DataFrame

Energy table indexed by iteration, containing the requested energy components.

Examples:

>>> from reaxkit.io.handlers.fort73_handler import Fort73Handler
>>> from reaxkit.analysis.per_file.fort73_analyzer import get_fort73_data
>>> h = Fort73Handler("fort.73")
>>> df = get_fort73_data(h, columns=["iter", "Ebond", "Evdw"])