/** * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual } from '../units-visual'; import { MolecularSurfaceCalculationParams } from '../../../mol-math/geometry/molecular-surface'; import { VisualContext } from '../../visual'; import { Unit, Structure } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Mesh } from '../../../mol-geo/geometry/mesh/mesh'; import { computeUnitMolecularSurface, MolecularSurfaceProps } from './util/molecular-surface'; import { computeMarchingCubesMesh } from '../../../mol-geo/util/marching-cubes/algorithm'; import { ElementIterator, getElementLoci, eachElement } from './util/element'; import { VisualUpdateState } from '../../util'; import { CommonSurfaceParams } from './util/common'; import { Sphere3D } from '../../../mol-math/geometry'; export const MolecularSurfaceMeshParams = { ...UnitsMeshParams, ...MolecularSurfaceCalculationParams, ...CommonSurfaceParams } export type MolecularSurfaceMeshParams = typeof MolecularSurfaceMeshParams // async function createMolecularSurfaceMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: MolecularSurfaceProps, mesh?: Mesh): Promise { const { transform, field, idField } = await computeUnitMolecularSurface(structure, unit, props).runInContext(ctx.runtime) const params = { isoLevel: props.probeRadius, scalarField: field, idField } const surface = await computeMarchingCubesMesh(params, mesh).runAsChild(ctx.runtime) Mesh.transform(surface, transform) if (ctx.webgl && !ctx.webgl.isWebGL2) Mesh.uniformTriangleGroup(surface) const sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, props.probeRadius) surface.setBoundingSphere(sphere) return surface } export function MolecularSurfaceMeshVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(MolecularSurfaceMeshParams), createGeometry: createMolecularSurfaceMesh, 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.probeRadius !== currentProps.probeRadius) state.createGeometry = true if (newProps.probePositions !== currentProps.probePositions) state.createGeometry = true if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true if (newProps.includeParent !== currentProps.includeParent) state.createGeometry = true } }, materialId) }