/** * Copyright (c) 2021 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { UnitsVisual, UnitsLinesParams, UnitsLinesVisual } from '../units-visual'; import { VisualContext } from '../../visual'; import { Unit, Structure, StructureElement } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Vec3 } from '../../../mol-math/linear-algebra'; import { ElementIterator, getElementLoci, eachElement, makeElementIgnoreTest } from './util/element'; import { VisualUpdateState } from '../../util'; import { Sphere3D } from '../../../mol-math/geometry'; import { Lines } from '../../../mol-geo/geometry/lines/lines'; import { LinesBuilder } from '../../../mol-geo/geometry/lines/lines-builder'; import { bondCount } from '../../../mol-model-props/computed/chemistry/util'; // avoiding namespace lookup improved performance in Chrome (Aug 2020) const v3scaleAndAdd = Vec3.scaleAndAdd; const v3unitX = Vec3.unitX; const v3unitY = Vec3.unitY; const v3unitZ = Vec3.unitZ; export const ElementCrossParams = { ...UnitsLinesParams, lineSizeAttenuation: PD.Boolean(false), ignoreHydrogens: PD.Boolean(false), ignoreHydrogensVariant: PD.Select('all', PD.arrayToOptions(['all', 'non-polar'] as const)), traceOnly: PD.Boolean(false), crosses: PD.Select('lone', PD.arrayToOptions(['lone', 'all'] as const)), crossSize: PD.Numeric(0.35, { min: 0, max: 2, step: 0.01 }), }; export type ElementCrossParams = typeof ElementCrossParams export function createElementCross(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values, lines: Lines) { const { child } = structure; if (child && !child.unitMap.get(unit.id)) return Lines.createEmpty(lines); const elements = unit.elements; const n = elements.length; const builder = LinesBuilder.create(n, n / 10, lines); const p = Vec3(); const s = Vec3(); const e = Vec3(); const pos = unit.conformation.invariantPosition; const ignore = makeElementIgnoreTest(structure, unit, props); const r = props.crossSize / 2; const lone = props.crosses === 'lone'; for (let i = 0 as StructureElement.UnitIndex; i < n; ++i) { if (ignore && ignore(elements[i])) continue; if (lone && Unit.isAtomic(unit) && bondCount(structure, unit, i) !== 0) continue; pos(elements[i], p); v3scaleAndAdd(s, p, v3unitX, r); v3scaleAndAdd(e, p, v3unitX, -r); builder.add(s[0], s[1], s[2], e[0], e[1], e[2], i); v3scaleAndAdd(s, p, v3unitY, r); v3scaleAndAdd(e, p, v3unitY, -r); builder.add(s[0], s[1], s[2], e[0], e[1], e[2], i); v3scaleAndAdd(s, p, v3unitZ, r); v3scaleAndAdd(e, p, v3unitZ, -r); builder.add(s[0], s[1], s[2], e[0], e[1], e[2], i); } const l = builder.getLines(); const sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, 1 * props.sizeFactor); l.setBoundingSphere(sphere); return l; } export function ElementCrossVisual(materialId: number): UnitsVisual { return UnitsLinesVisual({ defaultProps: PD.getDefaultValues(ElementCrossParams), createGeometry: createElementCross, createLocationIterator: ElementIterator.fromGroup, getLoci: getElementLoci, eachLocation: eachElement, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { state.createGeometry = ( newProps.ignoreHydrogens !== currentProps.ignoreHydrogens || newProps.ignoreHydrogensVariant !== currentProps.ignoreHydrogensVariant || newProps.traceOnly !== currentProps.traceOnly || newProps.crosses !== currentProps.crosses || newProps.crossSize !== currentProps.crossSize ); } }, materialId); }