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Fort79 Analyzer Analysis

fort.79 (parameter sensitivity) analysis utilities.

This module provides helpers for analyzing force-field parameter sensitivity information written by ReaxFF into fort.79 files via Fort79Handler.

Typical use cases include:

  • computing relative sensitivities of force-field error to parameter changes
  • identifying parameters with the strongest impact on total error
  • post-processing sensitivity tables for ranking or visualization

get_fort79_data_with_diff_sensitivities(handler)

Compute relative force-field error sensitivities from a fort.79 file.

Sensitivities are computed by normalizing diff1, diff2, and (optionally) diff4 by diff3, which represents the error obtained using the current value of each parameter.

Works on

Fort79Handler — fort.79

Parameters:

Name Type Description Default
handler Fort79Handler

Parsed fort.79 handler containing sensitivity data.

 required

Returns:

Type Description
DataFrame

Sensitivity table with columns: - identifier: parameter identifier - sensitivity1/3: diff1 / diff3 - sensitivity2/3: diff2 / diff3 - sensitivity4/3: diff4 / diff3 (NaN if diff4 is absent) - min_sensitivity: minimum sensitivity across available diffs - max_sensitivity: maximum sensitivity across available diffs

Examples:

>>> from reaxkit.io.handlers.fort79_handler import Fort79Handler
>>> from reaxkit.analysis.per_file.fort79_analyzer import get_fort79_data_with_diff_sensitivities
>>> h = Fort79Handler("fort.79")
>>> df = get_fort79_data_with_diff_sensitivities(h)