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@@ -1,5 +1,5 @@
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/**
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- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
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+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
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*
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
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*/
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@@ -89,6 +89,7 @@ function createCrossLinkRestraint(unitA: Unit, indexA: StructureElement.UnitInde
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function extractCrossLinkRestraints(structure: Structure): PairRestraints<CrossLinkRestraint> {
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const pairs: CrossLinkRestraint[] = []
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+ if (!structure.models.some(m => IHMCrossLinkRestraint.fromModel(m))) return new PairRestraints(pairs)
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const n = structure.units.length
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for (let i = 0; i < n; ++i) {
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@@ -96,7 +97,9 @@ function extractCrossLinkRestraints(structure: Structure): PairRestraints<CrossL
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extractIntra(pairs, unitA)
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for (let j = i + 1; j < n; ++j) {
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const unitB = structure.units[j]
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- extractInter(pairs, unitA, unitB)
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+ if (unitA.model === unitB.model) {
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+ extractInter(pairs, unitA, unitB)
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+ }
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}
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}
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