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tweak wb labels

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Sebastian
2026-05-06 16:06:33 +02:00
parent b010298acb
commit 2c2bd6adda
1 changed files with 12 additions and 6 deletions
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18
src/mol-model-props/computed/interactions/water-bridges.ts
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@@ -5,7 +5,7 @@
*/
import { Structure, Unit, StructureElement } from '../../../mol-model/structure';
import { IntMap } from '../../../mol-data/int';
import { IntMap, OrderedSet } from '../../../mol-data/int';
import { Vec3 } from '../../../mol-math/linear-algebra';
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { DataLocation } from '../../../mol-model/location';
@@ -18,7 +18,7 @@ import { Features } from './features';
import { FeatureType } from './common';
import { GeometryOptions, checkGeometry } from './hydrogen-bonds';
import { degToRad } from '../../../mol-math/misc';
import { elementLabel } from '../../../mol-theme/label';
import { bundleLabel, LabelGranularity } from '../../../mol-theme/label';
import { cantorPairing } from '../../../mol-data/util/hash-functions';
export type { WaterBridgeContact, WaterBridgeContacts };
@@ -374,13 +374,19 @@ namespace WaterBridges {
const uB = structure.unitMap.get(wb.unitB) as Unit.Atomic;
const fB = unitsFeatures.get(wb.unitB);
const locA = StructureElement.Location.create(structure, uA, uA.elements[fA.members[fA.offsets[wb.indexA]]]);
const locW = StructureElement.Location.create(structure, uW, uW.elements[fW.members[fW.offsets[wb.indexWA]]]);
const locB = StructureElement.Location.create(structure, uB, uB.elements[fB.members[fB.offsets[wb.indexB]]]);
const options = { granularity: 'element' as LabelGranularity };
if (fA.offsets[wb.indexA + 1] - fA.offsets[wb.indexA] > 1 ||
fB.offsets[wb.indexB + 1] - fB.offsets[wb.indexB] > 1) {
options.granularity = 'residue';
}
return [
'Water Bridge',
`${elementLabel(locA, { granularity: 'element' })} → ${elementLabel(locW, { granularity: 'residue' })} → ${elementLabel(locB, { granularity: 'element' })}`,
bundleLabel({ loci: [
StructureElement.Loci(structure, [{ unit: uA, indices: OrderedSet.ofSingleton(fA.members[fA.offsets[wb.indexA]] as StructureElement.UnitIndex) }]),
StructureElement.Loci(structure, [{ unit: uW, indices: OrderedSet.ofSingleton(fW.members[fW.offsets[wb.indexWA]] as StructureElement.UnitIndex) }]),
StructureElement.Loci(structure, [{ unit: uB, indices: OrderedSet.ofSingleton(fB.members[fB.offsets[wb.indexB]] as StructureElement.UnitIndex) }]),
] }, options),
].join('</br>');
}