From 3bf4a8f8e692dd0f2159e9734e922d334aed1bdc Mon Sep 17 00:00:00 2001
From: David Sehnal <dsehnal@users.noreply.github.com>
Date: Tue, 23 May 2023 09:08:00 +0200
Subject: [PATCH] optimize computeInterUnitBonds (#830)
---
CHANGELOG.md | 2 ++
.../structure/unit/bonds/inter-compute.ts | 14 +++++++++-----
2 files changed, 11 insertions(+), 5 deletions(-)
diff --git a/CHANGELOG.md b/CHANGELOG.md
index ab5952c1a..0411c2d7f 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -6,6 +6,8 @@ Note that since we don't clearly distinguish between a public and private interf
## [Unreleased]
+- Optimize inter unit bond compute
+
## [v3.35.0] - 2023-05-14
- Enable odd dash count (1,3,5)
diff --git a/src/mol-model/structure/structure/unit/bonds/inter-compute.ts b/src/mol-model/structure/structure/unit/bonds/inter-compute.ts
index 1a8603945..7186e8efa 100644
--- a/src/mol-model/structure/structure/unit/bonds/inter-compute.ts
+++ b/src/mol-model/structure/structure/unit/bonds/inter-compute.ts
@@ -243,10 +243,8 @@ function computeInterUnitBonds(structure: Structure, props?: Partial<InterBondCo
...p,
validUnit: (props && props.validUnit) || (u => Unit.isAtomic(u)),
validUnitPair: (props && props.validUnitPair) || ((s, a, b) => {
- // In case both units have a struct conn record, ignore other criteria
- if (hasCommonStructConnRecord(a, b)) {
- return Structure.validUnitPair(s, a, b);
- }
+ const isValidPair = Structure.validUnitPair(s, a, b);
+ if (!isValidPair) return false;
const mtA = a.model.atomicHierarchy.derived.residue.moleculeType;
const mtB = b.model.atomicHierarchy.derived.residue.moleculeType;
@@ -258,7 +256,13 @@ function computeInterUnitBonds(structure: Structure, props?: Partial<InterBondCo
const notIonA = (!Unit.isAtomic(a) || mtA[a.residueIndex[a.elements[0]]] !== MoleculeType.Ion);
const notIonB = (!Unit.isAtomic(b) || mtB[b.residueIndex[b.elements[0]]] !== MoleculeType.Ion);
const notIon = notIonA && notIonB;
- return Structure.validUnitPair(s, a, b) && (notWater || !p.ignoreWater) && (notIon || !p.ignoreIon);
+
+ const check = (notWater || !p.ignoreWater) && (notIon || !p.ignoreIon);
+ if (!check) {
+ // In case both units have a struct conn record, ignore other criteria
+ return hasCommonStructConnRecord(a, b);
+ }
+ return true;
}),
});
}
--
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