Files
rdkit/Code/DistGeom/DistViolationContribs.cpp
EvaSnow 4f4effc2ba DistViolationContribs optimization (#8208)
* DistViolationContribs optimization.

* Update preFactor calculation to avoid numerical instability: use square of distance instead of squared distance directly, to prevent accumulated errors leading to CI test failures on Mac when d2 > c.ub2.

* Optimize distance calculations by moving sqrt under condition branches to avoid unnecessary computations when squared distance bounds are not met.
2025-01-30 04:58:53 +01:00

2.9 KiB