|
@@ -53,7 +53,7 @@ function computeRange(ctx: ShrakeRupleyContext, begin: number, end: number) {
|
|
|
// collect neighbors for each atom
|
|
|
const radius1 = probeSize + vdw1;
|
|
|
const cutoff1 = probeSize + radius1;
|
|
|
- let neighbors = []; // TODO reuse
|
|
|
+ const neighbors = []; // TODO reuse
|
|
|
for (let iI = 0; iI < count; ++iI) {
|
|
|
const bUnit = lUnits[iI];
|
|
|
const bI = cumulativeUnitElementCount[unitIndexMap.get(bUnit.id)] + indices[iI];
|
|
@@ -75,7 +75,7 @@ function computeRange(ctx: ShrakeRupleyContext, begin: number, end: number) {
|
|
|
}
|
|
|
|
|
|
// sort ascendingly by distance for improved downstream performance
|
|
|
- neighbors = neighbors.sort((a, b) => a[0] - b[0]);
|
|
|
+ neighbors.sort((a, b) => a[0] - b[0]);
|
|
|
|
|
|
let accessiblePointCount = 0;
|
|
|
sl: for (let sI = 0; sI < spherePoints.length; ++sI) {
|