|
@@ -155,9 +155,16 @@ function _computeBonds(unit: Unit.Atomic, props: BondComputationProps): IntraUni
|
|
|
if (dist === 0) continue;
|
|
|
|
|
|
const thresholdAB = getElementPairThreshold(aeI, beI);
|
|
|
+ console.log({
|
|
|
+ thresholdAB,
|
|
|
+ atomIdA,
|
|
|
+ atomIdB: label_atom_id.value(bI)
|
|
|
+ })
|
|
|
const pairingThreshold = thresholdAB > 0
|
|
|
? thresholdAB
|
|
|
- : beI < 0 ? thresholdA : Math.max(thresholdA, getElementThreshold(beI));
|
|
|
+ : beI < 0
|
|
|
+ ? thresholdA
|
|
|
+ : (thresholdA + getElementThreshold(beI)) / 2; // not sure if avg or min but max is too big
|
|
|
|
|
|
if (dist <= pairingThreshold) {
|
|
|
atomA[atomA.length] = _aI;
|