Skip to content

Fort57 Analyzer Analysis

fort.57 (geometry / convergence) analysis utilities.

This module provides helpers for extracting selected convergence and geometry-related quantities from a parsed ReaxFF fort.57 file via Fort57Handler.

Typical use cases include:

  • selecting canonical fort.57 columns with alias support
  • exporting convergence metrics such as RMSG or potential energy
  • attaching a geometry descriptor for multi-structure workflows

get_fort57_data(*, fort57_handler, cols=None, include_geo_descriptor=False)

Extract selected columns from a fort.57 file as a DataFrame.

Works on

Fort57Handler — fort.57

Parameters:

Name Type Description Default
fort57_handler Fort57Handler

Parsed fort.57 handler.

 required
cols sequence of str

Columns to extract using canonical names or aliases (e.g. iter, E_pot, T, T_set, RMSG, nfc). If None, all available columns are returned.

 None
include_geo_descriptor bool

If True, prepend a geo_descriptor column identifying the geometry associated with this data.

 False

Returns:

Type Description
DataFrame

Table containing the requested columns. Column names are normalized to canonical fort.57 keys.

Examples:

>>> from reaxkit.io.handlers.fort57_handler import Fort57Handler
>>> from reaxkit.analysis.per_file.fort57_analyzer import get_fort57_data
>>> h = Fort57Handler("fort.57")
>>> df = get_fort57_data(fort57_handler=h, cols=["iter", "RMSG"])