message: wip, interactions, fix hydrogen bond distance test
diff: @@ -226,11 +226,11 @@ function getGeometryOptions(props: GeometryProps) {
  type GeometryOptions = ReturnType<typeof getGeometryOptions>
  function getHydrogenBondsOptions(props: HydrogenBondsProps) {
  - const maxDist = Math.max(props.distanceMax, props.sulfurDistanceMax)
  return {
  ...getGeometryOptions(props),
  includeWater: props.water,
  - maxHbondDistSq: maxDist * maxDist
  + maxSulfurDistSq: props.sulfurDistanceMax * props.sulfurDistanceMax,
  + maxDistSq: props.distanceMax * props.distanceMax
  }
  }
  type HydrogenBondsOptions = ReturnType<typeof getHydrogenBondsOptions>
  @@ -278,8 +278,9 @@ function testHydrogenBond(structure: Structure, infoA: Features.Info, infoB: Fea
  const donIndex = don.members[don.offsets[don.feature]]
  const accIndex = acc.members[acc.offsets[acc.feature]]
  - // check if distance is ok for non-sulfur-containing hbond
  - if (typeSymbol(don.unit, donIndex) !== Elements.S && typeSymbol(acc.unit, accIndex) !== Elements.S && distanceSq > opts.maxHbondDistSq) return
  + // check if distance is ok depending on non-sulfur-containing hbond
  + const maxDistSq = typeSymbol(don.unit, donIndex) === Elements.S || typeSymbol(acc.unit, accIndex) === Elements.S ? opts.maxSulfurDistSq : opts.maxDistSq
  + if (distanceSq > maxDistSq) return
  if (!opts.includeWater && isWaterHydrogenBond(don.unit, donIndex, acc.unit, accIndex)) return
  