From 6b874786a850b4d9acc078c47b4118631cbfb3a8 Mon Sep 17 00:00:00 2001
From: Alexander Rose <alex.rose@rcsb.org>
Date: Thu, 15 Aug 2019 16:07:58 -0700
Subject: [PATCH] only extract CrossLinkRestraints when needed
---
.../structure/unit/pair-restraints/extract-cross-links.ts | 7 +++++--
1 file changed, 5 insertions(+), 2 deletions(-)
diff --git a/src/mol-model/structure/structure/unit/pair-restraints/extract-cross-links.ts b/src/mol-model/structure/structure/unit/pair-restraints/extract-cross-links.ts
index 85ce85c8e..146528327 100644
--- a/src/mol-model/structure/structure/unit/pair-restraints/extract-cross-links.ts
+++ b/src/mol-model/structure/structure/unit/pair-restraints/extract-cross-links.ts
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -89,6 +89,7 @@ function createCrossLinkRestraint(unitA: Unit, indexA: StructureElement.UnitInde
function extractCrossLinkRestraints(structure: Structure): PairRestraints<CrossLinkRestraint> {
const pairs: CrossLinkRestraint[] = []
+ if (!structure.models.some(m => IHMCrossLinkRestraint.fromModel(m))) return new PairRestraints(pairs)
const n = structure.units.length
for (let i = 0; i < n; ++i) {
@@ -96,7 +97,9 @@ function extractCrossLinkRestraints(structure: Structure): PairRestraints<CrossL
extractIntra(pairs, unitA)
for (let j = i + 1; j < n; ++j) {
const unitB = structure.units[j]
- extractInter(pairs, unitA, unitB)
+ if (unitA.model === unitB.model) {
+ extractInter(pairs, unitA, unitB)
+ }
}
}
--
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