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@@ -1,5 +1,5 @@
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/**
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- * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
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+ * Copyright (c) 2019-2020 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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* @author Fred Ludlow <Fred.Ludlow@astx.com>
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@@ -32,7 +32,7 @@ type GeometryProps = PD.Values<GeometryParams>
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const HydrogenBondsParams = {
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...GeometryParams,
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- water: PD.Boolean(true, { description: 'Include water-to-water hydrogen bonds' }),
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+ water: PD.Boolean(false, { description: 'Include water-to-water hydrogen bonds' }),
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sulfurDistanceMax: PD.Numeric(4.1, { min: 1, max: 5, step: 0.1 }),
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}
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type HydrogenBondsParams = typeof HydrogenBondsParams
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@@ -174,9 +174,8 @@ function addUnitHydrogenAcceptors(structure: Structure, unit: Unit.Atomic, build
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}
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}
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-
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function isWater(unit: Unit.Atomic, index: StructureElement.UnitIndex) {
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- return unit.model.atomicHierarchy.derived.residue.moleculeType[unit.elements[index]] === MoleculeType.Water
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+ return unit.model.atomicHierarchy.derived.residue.moleculeType[unit.residueIndex[unit.elements[index]]] === MoleculeType.Water
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}
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function isBackbone(unit: Unit.Atomic, index: StructureElement.UnitIndex) {
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