/** * Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { UnitsPointsParams, UnitsVisual, UnitsPointsVisual } from '../units-visual'; import { VisualContext } from '../../visual'; import { Unit, Structure } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Points } from '../../../mol-geo/geometry/points/points'; import { PointsBuilder } from '../../../mol-geo/geometry/points/points-builder'; 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'; // avoiding namespace lookup improved performance in Chrome (Aug 2020) const v3add = Vec3.add; export const ElementPointParams = { ...UnitsPointsParams, pointSizeAttenuation: PD.Boolean(false), ignoreHydrogens: PD.Boolean(false), onlyPolarHydrogens: PD.Boolean(false), traceOnly: PD.Boolean(false), }; export type ElementPointParams = typeof ElementPointParams // TODO size export function createElementPoint(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: PD.Values, points: Points) { // TODO sizeFactor const { child } = structure; if (child && !child.unitMap.get(unit.id)) return Points.createEmpty(points); const elements = unit.elements; const n = elements.length; const builder = PointsBuilder.create(n, n / 10, points); const p = Vec3(); const pos = unit.conformation.invariantPosition; const ignore = makeElementIgnoreTest(structure, unit, props); const center = Vec3(); let count = 0; if (ignore) { for (let i = 0; i < n; ++i) { if (ignore(elements[i])) continue; pos(elements[i], p); v3add(center, center, p); count += 1; builder.add(p[0], p[1], p[2], i); } } else { for (let i = 0; i < n; ++i) { pos(elements[i], p); v3add(center, center, p); count += 1; builder.add(p[0], p[1], p[2], i); } } const oldBoundingSphere = points ? Sphere3D.clone(points.boundingSphere) : undefined; const pt = builder.getPoints(); if (count === 0) return pt; // re-use boundingSphere if it has not changed much let boundingSphere: Sphere3D; Vec3.scale(center, center, 1 / count); if (oldBoundingSphere && Vec3.distance(center, oldBoundingSphere.center) / oldBoundingSphere.radius < 1.0) { boundingSphere = oldBoundingSphere; } else { boundingSphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, 1 * props.sizeFactor); } pt.setBoundingSphere(boundingSphere); return pt; } export function ElementPointVisual(materialId: number): UnitsVisual { return UnitsPointsVisual({ defaultProps: PD.getDefaultValues(ElementPointParams), createGeometry: createElementPoint, createLocationIterator: ElementIterator.fromGroup, getLoci: getElementLoci, eachLocation: eachElement, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { state.createGeometry = ( newProps.ignoreHydrogens !== currentProps.ignoreHydrogens || newProps.onlyPolarHydrogens !== currentProps.onlyPolarHydrogens || newProps.traceOnly !== currentProps.traceOnly ); } }, materialId); }