/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose <alexander.rose@weirdbyte.de> */ import { Unit, Structure } from 'mol-model/structure'; import { RuntimeContext } from 'mol-task' import { UnitsVisual, VisualUpdateState } from '..'; import { StructureElementIterator } from './util/element'; import { EmptyLoci } from 'mol-model/loci'; import { Vec3 } from 'mol-math/linear-algebra'; import { UnitsPointsVisual, DefaultUnitsPointsProps } from '../units-visual'; import { computeGaussianDensity, DefaultGaussianDensityProps } from './util/gaussian'; import { Points } from '../../../geometry/points/points'; import { PointsBuilder } from '../../../geometry/points/points-builder'; import { SizeThemeProps } from 'mol-view/theme/size'; export const DefaultGaussianDensityPointProps = { ...DefaultUnitsPointsProps, ...DefaultGaussianDensityProps, sizeTheme: { name: 'uniform', value: 1 } as SizeThemeProps, pointSizeAttenuation: false, } export type GaussianDensityPointProps = typeof DefaultGaussianDensityPointProps export async function createGaussianDensityPoint(ctx: RuntimeContext, unit: Unit, structure: Structure, props: GaussianDensityPointProps, points?: Points) { const { transform, field: { space, data } } = await computeGaussianDensity(unit, structure, props).runAsChild(ctx) const { dimensions, get } = space const [ xn, yn, zn ] = dimensions const n = xn * yn * zn * 3 const builder = PointsBuilder.create(n, n / 10, points) const p = Vec3.zero() let i = 0 for (let x = 0; x < xn; ++x) { for (let y = 0; y < yn; ++y) { for (let z = 0; z < zn; ++z) { if (get(data, x, y, z) > 0.001) { Vec3.set(p, x, y, z) Vec3.transformMat4(p, p, transform) builder.add(p[0], p[1], p[2], i) } if (i % 100000 === 0 && ctx.shouldUpdate) { await ctx.update({ message: 'Creating density points', current: i, max: n }); } ++i } } } return builder.getPoints() } export function GaussianDensityPointVisual(): UnitsVisual<GaussianDensityPointProps> { return UnitsPointsVisual<GaussianDensityPointProps>({ defaultProps: DefaultGaussianDensityPointProps, createPoints: createGaussianDensityPoint, createLocationIterator: StructureElementIterator.fromGroup, getLoci: () => EmptyLoci, mark: () => false, setUpdateState: (state: VisualUpdateState, newProps: GaussianDensityPointProps, currentProps: GaussianDensityPointProps) => { if (newProps.resolutionFactor !== currentProps.resolutionFactor) state.createGeometry = true if (newProps.radiusOffset !== currentProps.radiusOffset) state.createGeometry = true if (newProps.smoothness !== currentProps.smoothness) state.createGeometry = true } }) }