/** * 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 { VisualContext } from '../../visual'; import { Unit, Structure } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Lines } from '../../../mol-geo/geometry/lines/lines'; import { computeUnitGaussianDensity, GaussianDensityParams, GaussianDensityProps } from './util/gaussian'; import { computeMarchingCubesLines } from '../../../mol-geo/util/marching-cubes/algorithm'; import { UnitsLinesParams, UnitsVisual, UnitsLinesVisual } from '../units-visual'; import { ElementIterator, getElementLoci, eachElement } from './util/element'; import { VisualUpdateState } from '../../util'; import { Sphere3D } from '../../../mol-math/geometry'; async function createGaussianWireframe(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: GaussianDensityProps, lines?: Lines): Promise { const { smoothness } = props; const { transform, field, idField, maxRadius } = await computeUnitGaussianDensity(structure, unit, theme.size, props).runInContext(ctx.runtime); const params = { isoLevel: Math.exp(-smoothness), scalarField: field, idField }; const wireframe = await computeMarchingCubesLines(params, lines).runAsChild(ctx.runtime); Lines.transform(wireframe, transform); const sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, maxRadius); wireframe.setBoundingSphere(sphere); return wireframe; } export const GaussianWireframeParams = { ...UnitsLinesParams, ...GaussianDensityParams, sizeFactor: PD.Numeric(3, { min: 0, max: 10, step: 0.1 }), lineSizeAttenuation: PD.Boolean(false), ignoreHydrogens: PD.Boolean(false), onlyPolarHydrogens: PD.Boolean(false), includeParent: PD.Boolean(false, { isHidden: true }), }; export type GaussianWireframeParams = typeof GaussianWireframeParams export function GaussianWireframeVisual(materialId: number): UnitsVisual { return UnitsLinesVisual({ defaultProps: PD.getDefaultValues(GaussianWireframeParams), createGeometry: createGaussianWireframe, createLocationIterator: ElementIterator.fromGroup, getLoci: getElementLoci, eachLocation: eachElement, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { if (newProps.resolution !== currentProps.resolution) state.createGeometry = true; if (newProps.radiusOffset !== currentProps.radiusOffset) state.createGeometry = true; if (newProps.smoothness !== currentProps.smoothness) state.createGeometry = true; if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true; if (newProps.onlyPolarHydrogens !== currentProps.onlyPolarHydrogens) state.createGeometry = true; if (newProps.traceOnly !== currentProps.traceOnly) state.createGeometry = true; if (newProps.includeParent !== currentProps.includeParent) state.createGeometry = true; } }, materialId); }