LKlight-grid v1.2.0 — 0.5 Å far-field grid (reference-level accuracy) + faster setup

LKlight-grid v1.2.0

0.5 Å far-field grid (reference-level accuracy) + ~1.55× faster grid setup.

Added

• Far-field grid at 0.5 Å reference resolution (new default). The 10–30 Å
  receptor potential grid is now built at 0.5 Å spacing instead of 1.0 Å, and
  the box half-width is derived as spread = ceil(FIELD_RMAX / spacing) + 2
  (the previous hard-coded ±32 cells assumed 1 Å and would have truncated the
  field at 0.5 Å). The exact ≤ 10 Å near-field path is unchanged. On the BM5
  1AZP complex the worst-case per-pose absolute far-field deviation vs. the
  reference LKlight engine drops 9.60 → 6.94 energy units (~1.4×).

Changed

• Shell-band box scan for faster grid setup (bit-identical).
  ReceptorField::build() prunes (y,z) rows already outside the shell and
  visits only the contiguous run of x slabs that can intersect the 10–30 Å
  band (±1-cell margin). Every written cell still passes the same
  d² > r_min² && d² ≤ r_max² test, so the written-cell set and order — and
  therefore the f32 field — are bit-identical to v1.1.0. Grid build + first
  score: 1.57 s → 1.02 s at 0.5 Å (~1.55×).

Accuracy contract (unchanged semantics)

• vdw grid vs original: bit-identical (no far term).
• dna / pydock / cpydock vs original: far-field interpolation only,
  now with the residual absolute deviation roughly halved by the 0.5 Å grid.
• Solution agreement (same seed) and Spearman ranking unchanged.

Downloads

Platform	File	Binary
macOS Apple Silicon	LKlight-grid-v1.2.0-mac-arm64.zip	aarch64, native
Linux x86-64	LKlight-grid-v1.2.0-linux-x86_64.tar.gz	musl static-PIE
Windows x64	LKlight-grid-v1.2.0-win-x64.zip	PE32+ console

Each archive contains the binary plus README.md, LICENSE (GPL-3.0),
NOTICE and CHANGELOG.md.

Citation & DOI

Zenodo DOI from v1.1.0 is retained (same DOI is used for this patch-minor
release on the GitHub side). See NOTICE for LightDock attribution.

LKlight-grid v1.1.0 — Grid-accelerated CPU docking engine

LKlight-grid v1.1.0 — grid-accelerated CPU docking engine (Rust port of the LightDock GSO protocol).

• Project release v1.1.0 (matches Cargo.toml). The core is the 4th-generation grid/GSO acceleration lineage of LKlight; the original engine is referred to as the original / all-pairs reference, not 'exact'.
• 12 scoring functions (dfire/dfire2/dna/ddna/mj3h/pydock/cpydock/sd/pisa/sipper/tobi/vdw); all all-atom scorers grid-accelerated (vdw ~48x, dna ~19x, pydock ~15x, cpydock ~12x vs original).
• Restraints/membrane run on the grid path; ANM keeps the original all-pairs path by design.
• Portable single-file binaries: macOS (system-only), Windows (UCRT), Linux (static-pie). Verified acceptance logs in tests/acceptance/ (macOS/Windows/Linux).
• 34/34 tests.

See README.md for usage.