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Per-file Workflows

This section documents per-file workflows in ReaxKit. Per-file workflows operate on a single ReaxFF output file and expose file-specific analyses through the CLI, similar to per-file analyzers.

They are the most direct way to extract information from individual ReaxFF files.

What makes a workflow “per-file”

A per-file workflow:

  • Uses one ReaxFF file type
  • Relies on a single handler
  • Exposes analyses tightly coupled to that file’s contents
  • Maps cleanly to commands of the form:
reaxkit <file-kind> <task> [options]

Examples: - reaxkit xmolout get - reaxkit fort7 get - reaxkit fort74 plot

Typical per-file workflows

Common per-file workflow families include:

  • Trajectory files (xmolout, vels)
    Coordinates, velocities, MSDs, basic time-series analysis.

  • Energetics and logs (energylog, fort.73, fort.58)
    Energies and related quantities vs iteration or time.

  • Scalar outputs (fort.74, fort.76)
    Volume, density, pressure, stress, and similar properties.

  • Connectivity and bonding (fort.7, fort.57)
    Bond orders, coordination numbers, and connectivity summaries.

  • Force-field inputs (ffield, params)
    Parameter inspection and interpretation.

When to use per-file workflows

Use per-file workflows when:

  • Your analysis depends on only one file
  • You want fast inspection or plotting
  • You are exploring raw simulation outputs

For analyses that require multiple files or structural context, see composed workflows instead.

Per-file workflows form the core analysis interface of ReaxKit, bridging raw ReaxFF files to usable data with minimal overhead.