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Ffield Workflow

CLI namespace: reaxkit ffield <task> [flags]

Force-field (ffield) workflow for ReaxKit.

This workflow provides tools for inspecting, filtering, interpreting, and exporting data from ReaxFF ffield files, which define the full set of force-field parameters (atoms, bonds, angles, torsions, off-diagonals, and hydrogen bonds).

It supports: - Extracting individual ffield sections in either interpreted (symbol-based) or index-based form. - Filtering term-based parameters using flexible syntax (e.g. C-H, CCH, 1-2, with ordered or any-order matching where appropriate). - Exporting selected sections or the entire force field to CSV for analysis, comparison, or parameterization workflows.

The workflow is designed to make force-field inspection transparent and scriptable, supporting both exploratory analysis and large-scale ReaxFF parameter studies.

Available tasks

export

Examples

  • # Export everything interpreted (C-H, C-C-H, ...)
  • reaxkit ffield export --format interpreted --outdir reaxkit_outputs/ffield/all_ffield_csv
  • # Export everything in indices (1-2, 1-1-2, ...)
  • reaxkit ffield export --format indices --outdir reaxkit_outputs/ffield/all_ffield_csv

Options

Flag Description
-h, --help show this help message and exit
--file FILE Path to ffield file.
--format {interpreted,indices} Export format: interpreted uses atom symbols, indices uses numeric atom indices.
--outdir OUTDIR Directory to write CSVs (will be placed under reaxkit_output/...).

get

Examples

  • # 1) Get all C-H bond rows (interpreted output)
  • reaxkit ffield get --section bond --term C-H --format interpreted --export CH_bond.csv
  • # 2) Same, but using indices
  • reaxkit ffield get --section bond --term 1-2 --format indices --export 1_2_bond.csv
  • # 3) Angles: get only C-C-H (ordered)
  • reaxkit ffield get --section angle --term CCH --format interpreted --export CCH_angles.csv
  • # 4) Angles: get all combinations of C-C-H in angle data
  • reaxkit ffield get --section angle --term CCH --format interpreted --any-order --export all_CCH_angles.csv

Options

Flag Description
-h, --help show this help message and exit
--file FILE Path to ffield file.
--format {interpreted,indices} Output format: interpreted uses atom symbols (C-H), indices uses numeric (1-2).
--export EXPORT Path to export CSV. If omitted, prints a preview.
--section SECTION Section: general, atom, bond, off_diagonal, angle, torsion, hbond.
--term TERM Filter term, e.g. 'C-H', 'CCH', 'C-C-H', '1-2', '1-1-2'.
--ordered-2body For 2-body sections (bond/off_diagonal), treat (C-H) and (H-C) as different. Default is unordered.
--any-order Match all permutations of the given term (e.g. CCH matches CCH, CHC, HCC).