FFT Docking Mode

FFT Docking Mode is a production pose-source option in IsoPose/QuickDock.

What It Does

• Changes pose generation from GA search to FFT Cartesian search path.
• Keeps scoring on the selected profile (typically gold profile for validated targets).
• Records FFT-specific provenance in job artifacts (pose_source, backend mode, lattice, seed, dataset hash).

What It Does Not Do

• It does not change scoring physics by itself.
• It does not enable FCC search in production UI.
• It is not currently the default mode.

When To Use It

• You want a deterministic FFT-based pose source for comparison runs.
• You are validating GA vs FFT pose-source behavior under the same scoring profile.
• You are running production workflows with fft_docking_enabled feature flag enabled.

Guardrails

• If WebGPU FFT backend is unavailable, the system reports CPU fallback explicitly.
• If FFT run coverage is too low or no valid poses are produced, the job fails with a clear message and recommends rerunning in GA mode.
• GA remains the default mode.

Reproducibility

FFT jobs write reproducibility metadata into artifacts:

• job_summary.json: pose source, coverage, phase runtime breakdown, ligands/sec estimate, deterministic config.
• profile_used.json: scoring/rerank profile IDs and SHA-256 hashes, resolved config snapshot, git SHA.
• repro_command.txt: copy/paste command scaffold for rerun from repo root.

Feature Flags

• fft_docking_enabled: enables FFT mode in UI.
• fft_webgpu_backend: indicates WebGPU backend availability signal.